USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 484 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 3 MET CE :methyl 180:sc= -1.19 (180deg=-1.19) USER MOD Set 1.2: A 6 SER OG : rot -118:sc= 1.08 USER MOD Single : A 1 MET CE :methyl -163:sc= -0.545 (180deg=-1.3) USER MOD Single : A 1 MET N :NH3+ 177:sc= 1.11 (180deg=1.1) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.387 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 14 GLN :FLIP amide:sc= -0.781 F(o=-4.1!,f=-0.78) USER MOD Single : A 19 TYR OH : rot -154:sc= 0.675 USER MOD Single : A 20 MET CE :methyl 142:sc= -13.6! (180deg=-17.1!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN :FLIP amide:sc= -5.3! C(o=-7.5!,f=-5.3!) USER MOD Single : A 28 THR OG1 : rot 2:sc= 0.232 USER MOD Single : A 30 GLN : amide:sc= -0.845 K(o=-0.85,f=-1.8) USER MOD Single : A 31 GLN :FLIP amide:sc= -0.198 F(o=-0.78,f=-0.2) USER MOD Single : A 32 HIS : no HE2:sc= -1.08 K(o=-1.1,f=-7!) USER MOD Single : A 33 ASN : amide:sc= -0.0168 X(o=-0.017,f=-0.017) USER MOD Single : A 34 GLN :FLIP amide:sc= -2.42 F(o=-3.3!,f=-2.4) USER MOD Single : A 35 SER OG : rot -50:sc= -1.24 USER MOD Single : A 43 SER OG : rot 79:sc= 1.23 USER MOD Single : A 44 GLN : amide:sc= -3.77! C(o=-3.8!,f=-11!) USER MOD Single : A 58 ASN : amide:sc= 1.07 K(o=1.1,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.422 1.105 -2.138 1.00 0.00 N ATOM 2 CA MET A 1 0.881 1.048 -2.843 1.00 0.00 C ATOM 3 C MET A 1 1.270 -0.411 -3.006 1.00 0.00 C ATOM 4 O MET A 1 0.954 -1.245 -2.155 1.00 0.00 O ATOM 5 CB MET A 1 1.942 1.798 -2.035 1.00 0.00 C ATOM 6 CG MET A 1 2.522 2.928 -2.887 1.00 0.00 C ATOM 7 SD MET A 1 2.971 2.277 -4.518 1.00 0.00 S ATOM 8 CE MET A 1 4.501 3.212 -4.729 1.00 0.00 C ATOM 0 H1 MET A 1 -0.683 2.098 -1.971 1.00 0.00 H new ATOM 0 H2 MET A 1 -1.152 0.648 -2.721 1.00 0.00 H new ATOM 0 H3 MET A 1 -0.346 0.609 -1.227 1.00 0.00 H new ATOM 0 HA MET A 1 0.804 1.520 -3.822 1.00 0.00 H new ATOM 0 HB2 MET A 1 1.502 2.203 -1.124 1.00 0.00 H new ATOM 0 HB3 MET A 1 2.734 1.114 -1.730 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.793 3.731 -2.991 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.398 3.354 -2.399 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.792 3.201 -5.779 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.346 4.242 -4.407 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.290 2.759 -4.129 1.00 0.00 H new ATOM 18 N LEU A 2 1.928 -0.729 -4.113 1.00 0.00 N ATOM 19 CA LEU A 2 2.315 -2.103 -4.379 1.00 0.00 C ATOM 20 C LEU A 2 3.716 -2.203 -4.945 1.00 0.00 C ATOM 21 O LEU A 2 4.167 -1.317 -5.668 1.00 0.00 O ATOM 22 CB LEU A 2 1.356 -2.688 -5.391 1.00 0.00 C ATOM 23 CG LEU A 2 1.224 -4.173 -5.157 1.00 0.00 C ATOM 24 CD1 LEU A 2 -0.096 -4.437 -4.443 1.00 0.00 C ATOM 25 CD2 LEU A 2 1.257 -4.865 -6.514 1.00 0.00 C ATOM 0 H LEU A 2 2.201 -0.060 -4.833 1.00 0.00 H new ATOM 0 HA LEU A 2 2.288 -2.645 -3.434 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.382 -2.207 -5.305 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.717 -2.499 -6.402 1.00 0.00 H new ATOM 0 HG LEU A 2 2.036 -4.555 -4.538 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.207 -5.507 -4.266 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.106 -3.909 -3.490 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.921 -4.084 -5.062 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.163 -5.942 -6.376 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.430 -4.505 -7.126 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.201 -4.644 -7.012 1.00 0.00 H new ATOM 37 N MET A 3 4.381 -3.309 -4.646 1.00 0.00 N ATOM 38 CA MET A 3 5.715 -3.547 -5.164 1.00 0.00 C ATOM 39 C MET A 3 5.617 -4.471 -6.372 1.00 0.00 C ATOM 40 O MET A 3 4.766 -5.361 -6.408 1.00 0.00 O ATOM 41 CB MET A 3 6.603 -4.181 -4.087 1.00 0.00 C ATOM 42 CG MET A 3 8.076 -3.924 -4.409 1.00 0.00 C ATOM 43 SD MET A 3 8.647 -5.137 -5.624 1.00 0.00 S ATOM 44 CE MET A 3 10.323 -4.483 -5.823 1.00 0.00 C ATOM 0 H MET A 3 4.018 -4.052 -4.049 1.00 0.00 H new ATOM 0 HA MET A 3 6.163 -2.599 -5.460 1.00 0.00 H new ATOM 0 HB2 MET A 3 6.357 -3.765 -3.110 1.00 0.00 H new ATOM 0 HB3 MET A 3 6.415 -5.253 -4.033 1.00 0.00 H new ATOM 0 HG2 MET A 3 8.203 -2.914 -4.799 1.00 0.00 H new ATOM 0 HG3 MET A 3 8.675 -3.993 -3.501 1.00 0.00 H new ATOM 0 HE1 MET A 3 10.868 -5.092 -6.544 1.00 0.00 H new ATOM 0 HE2 MET A 3 10.272 -3.455 -6.181 1.00 0.00 H new ATOM 0 HE3 MET A 3 10.840 -4.508 -4.863 1.00 0.00 H new ATOM 54 N ILE A 4 6.467 -4.255 -7.366 1.00 0.00 N ATOM 55 CA ILE A 4 6.428 -5.077 -8.570 1.00 0.00 C ATOM 56 C ILE A 4 7.765 -5.732 -8.854 1.00 0.00 C ATOM 57 O ILE A 4 7.880 -6.958 -8.870 1.00 0.00 O ATOM 58 CB ILE A 4 6.054 -4.210 -9.774 1.00 0.00 C ATOM 59 CG1 ILE A 4 4.585 -3.814 -9.693 1.00 0.00 C ATOM 60 CG2 ILE A 4 6.311 -4.972 -11.075 1.00 0.00 C ATOM 61 CD1 ILE A 4 3.686 -4.986 -10.101 1.00 0.00 C ATOM 0 H ILE A 4 7.183 -3.529 -7.365 1.00 0.00 H new ATOM 0 HA ILE A 4 5.685 -5.857 -8.404 1.00 0.00 H new ATOM 0 HB ILE A 4 6.670 -3.311 -9.762 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.343 -3.500 -8.678 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.397 -2.961 -10.344 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.041 -4.344 -11.924 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.367 -5.235 -11.140 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.709 -5.880 -11.090 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.641 -4.683 -10.036 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.915 -5.281 -11.125 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.861 -5.829 -9.432 1.00 0.00 H new ATOM 73 N THR A 5 8.756 -4.909 -9.127 1.00 0.00 N ATOM 74 CA THR A 5 10.064 -5.415 -9.470 1.00 0.00 C ATOM 75 C THR A 5 11.101 -4.384 -9.135 1.00 0.00 C ATOM 76 O THR A 5 10.837 -3.408 -8.438 1.00 0.00 O ATOM 77 CB THR A 5 10.108 -5.708 -10.988 1.00 0.00 C ATOM 78 OG1 THR A 5 11.191 -6.582 -11.282 1.00 0.00 O ATOM 79 CG2 THR A 5 10.280 -4.394 -11.770 1.00 0.00 C ATOM 0 H THR A 5 8.679 -3.892 -9.118 1.00 0.00 H new ATOM 0 HA THR A 5 10.264 -6.328 -8.910 1.00 0.00 H new ATOM 0 HB THR A 5 9.172 -6.183 -11.283 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.212 -6.765 -12.245 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.310 -4.608 -12.838 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.442 -3.731 -11.556 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.210 -3.911 -11.470 1.00 0.00 H new ATOM 87 N SER A 6 12.263 -4.586 -9.686 1.00 0.00 N ATOM 88 CA SER A 6 13.341 -3.663 -9.515 1.00 0.00 C ATOM 89 C SER A 6 14.126 -3.636 -10.801 1.00 0.00 C ATOM 90 O SER A 6 14.317 -4.668 -11.439 1.00 0.00 O ATOM 91 CB SER A 6 14.216 -4.059 -8.349 1.00 0.00 C ATOM 92 OG SER A 6 13.464 -4.848 -7.432 1.00 0.00 O ATOM 0 H SER A 6 12.487 -5.395 -10.265 1.00 0.00 H new ATOM 0 HA SER A 6 12.954 -2.669 -9.290 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.080 -4.621 -8.704 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.598 -3.169 -7.850 1.00 0.00 H new ATOM 0 HG SER A 6 13.421 -4.391 -6.566 1.00 0.00 H new ATOM 98 N PHE A 7 14.526 -2.459 -11.203 1.00 0.00 N ATOM 99 CA PHE A 7 15.236 -2.304 -12.447 1.00 0.00 C ATOM 100 C PHE A 7 16.707 -2.024 -12.204 1.00 0.00 C ATOM 101 O PHE A 7 17.067 -1.191 -11.372 1.00 0.00 O ATOM 102 CB PHE A 7 14.574 -1.166 -13.215 1.00 0.00 C ATOM 103 CG PHE A 7 13.189 -1.605 -13.668 1.00 0.00 C ATOM 104 CD1 PHE A 7 12.993 -2.876 -14.223 1.00 0.00 C ATOM 105 CD2 PHE A 7 12.102 -0.737 -13.543 1.00 0.00 C ATOM 106 CE1 PHE A 7 11.720 -3.278 -14.636 1.00 0.00 C ATOM 107 CE2 PHE A 7 10.831 -1.141 -13.964 1.00 0.00 C ATOM 108 CZ PHE A 7 10.640 -2.407 -14.508 1.00 0.00 C ATOM 0 H PHE A 7 14.373 -1.592 -10.688 1.00 0.00 H new ATOM 0 HA PHE A 7 15.188 -3.225 -13.028 1.00 0.00 H new ATOM 0 HB2 PHE A 7 14.499 -0.281 -12.584 1.00 0.00 H new ATOM 0 HB3 PHE A 7 15.182 -0.892 -14.077 1.00 0.00 H new ATOM 0 HD1 PHE A 7 13.830 -3.549 -14.332 1.00 0.00 H new ATOM 0 HD2 PHE A 7 12.243 0.247 -13.121 1.00 0.00 H new ATOM 0 HE1 PHE A 7 11.573 -4.263 -15.054 1.00 0.00 H new ATOM 0 HE2 PHE A 7 9.993 -0.466 -13.866 1.00 0.00 H new ATOM 0 HZ PHE A 7 9.656 -2.714 -14.831 1.00 0.00 H new ATOM 118 N ALA A 8 17.557 -2.725 -12.949 1.00 0.00 N ATOM 119 CA ALA A 8 18.994 -2.541 -12.820 1.00 0.00 C ATOM 120 C ALA A 8 19.300 -1.074 -12.993 1.00 0.00 C ATOM 121 O ALA A 8 20.207 -0.519 -12.370 1.00 0.00 O ATOM 122 CB ALA A 8 19.721 -3.344 -13.898 1.00 0.00 C ATOM 0 H ALA A 8 17.276 -3.419 -13.642 1.00 0.00 H new ATOM 0 HA ALA A 8 19.327 -2.886 -11.841 1.00 0.00 H new ATOM 0 HB1 ALA A 8 20.797 -3.201 -13.795 1.00 0.00 H new ATOM 0 HB2 ALA A 8 19.483 -4.402 -13.786 1.00 0.00 H new ATOM 0 HB3 ALA A 8 19.402 -3.003 -14.883 1.00 0.00 H new ATOM 128 N ASN A 9 18.509 -0.457 -13.845 1.00 0.00 N ATOM 129 CA ASN A 9 18.642 0.953 -14.129 1.00 0.00 C ATOM 130 C ASN A 9 17.393 1.690 -13.706 1.00 0.00 C ATOM 131 O ASN A 9 16.293 1.147 -13.759 1.00 0.00 O ATOM 132 CB ASN A 9 18.816 1.164 -15.629 1.00 0.00 C ATOM 133 CG ASN A 9 20.273 1.012 -16.025 1.00 0.00 C ATOM 134 OD1 ASN A 9 20.933 1.993 -16.357 1.00 0.00 O ATOM 135 ND2 ASN A 9 20.811 -0.170 -16.021 1.00 0.00 N ATOM 0 H ASN A 9 17.758 -0.919 -14.358 1.00 0.00 H new ATOM 0 HA ASN A 9 19.507 1.329 -13.584 1.00 0.00 H new ATOM 0 HB2 ASN A 9 18.208 0.443 -16.176 1.00 0.00 H new ATOM 0 HB3 ASN A 9 18.460 2.156 -15.906 1.00 0.00 H new ATOM 0 HD21 ASN A 9 21.787 -0.287 -16.295 1.00 0.00 H new ATOM 0 HD22 ASN A 9 20.258 -0.981 -15.744 1.00 0.00 H new ATOM 142 N PRO A 10 17.533 2.926 -13.356 1.00 0.00 N ATOM 143 CA PRO A 10 16.388 3.791 -12.987 1.00 0.00 C ATOM 144 C PRO A 10 15.755 4.325 -14.261 1.00 0.00 C ATOM 145 O PRO A 10 14.567 4.614 -14.318 1.00 0.00 O ATOM 146 CB PRO A 10 17.050 4.907 -12.196 1.00 0.00 C ATOM 147 CG PRO A 10 18.372 5.052 -12.854 1.00 0.00 C ATOM 148 CD PRO A 10 18.807 3.648 -13.253 1.00 0.00 C ATOM 0 HA PRO A 10 15.600 3.292 -12.423 1.00 0.00 H new ATOM 0 HB2 PRO A 10 16.473 5.831 -12.243 1.00 0.00 H new ATOM 0 HB3 PRO A 10 17.151 4.648 -11.142 1.00 0.00 H new ATOM 0 HG2 PRO A 10 18.303 5.700 -13.727 1.00 0.00 H new ATOM 0 HG3 PRO A 10 19.096 5.506 -12.177 1.00 0.00 H new ATOM 0 HD2 PRO A 10 19.350 3.647 -14.198 1.00 0.00 H new ATOM 0 HD3 PRO A 10 19.465 3.202 -12.507 1.00 0.00 H new ATOM 156 N ARG A 11 16.585 4.429 -15.295 1.00 0.00 N ATOM 157 CA ARG A 11 16.123 4.898 -16.589 1.00 0.00 C ATOM 158 C ARG A 11 15.069 3.937 -17.094 1.00 0.00 C ATOM 159 O ARG A 11 13.929 4.321 -17.340 1.00 0.00 O ATOM 160 CB ARG A 11 17.286 4.981 -17.587 1.00 0.00 C ATOM 161 CG ARG A 11 18.593 5.258 -16.847 1.00 0.00 C ATOM 162 CD ARG A 11 19.399 6.279 -17.636 1.00 0.00 C ATOM 163 NE ARG A 11 19.511 7.518 -16.874 1.00 0.00 N ATOM 164 CZ ARG A 11 19.870 8.665 -17.449 1.00 0.00 C ATOM 165 NH1 ARG A 11 20.185 8.697 -18.714 1.00 0.00 N ATOM 166 NH2 ARG A 11 19.931 9.753 -16.736 1.00 0.00 N ATOM 0 H ARG A 11 17.577 4.195 -15.258 1.00 0.00 H new ATOM 0 HA ARG A 11 15.703 5.899 -16.486 1.00 0.00 H new ATOM 0 HB2 ARG A 11 17.365 4.047 -18.144 1.00 0.00 H new ATOM 0 HB3 ARG A 11 17.096 5.771 -18.314 1.00 0.00 H new ATOM 0 HG2 ARG A 11 18.386 5.634 -15.845 1.00 0.00 H new ATOM 0 HG3 ARG A 11 19.163 4.336 -16.731 1.00 0.00 H new ATOM 0 HD2 ARG A 11 20.391 5.884 -17.852 1.00 0.00 H new ATOM 0 HD3 ARG A 11 18.918 6.473 -18.594 1.00 0.00 H new ATOM 0 HE ARG A 11 19.309 7.506 -15.874 1.00 0.00 H new ATOM 0 HH11 ARG A 11 20.157 7.841 -19.268 1.00 0.00 H new ATOM 0 HH12 ARG A 11 20.459 9.578 -19.149 1.00 0.00 H new ATOM 0 HH21 ARG A 11 19.704 9.725 -15.742 1.00 0.00 H new ATOM 0 HH22 ARG A 11 20.205 10.634 -17.172 1.00 0.00 H new ATOM 180 N VAL A 12 15.453 2.670 -17.198 1.00 0.00 N ATOM 181 CA VAL A 12 14.521 1.646 -17.625 1.00 0.00 C ATOM 182 C VAL A 12 13.314 1.690 -16.709 1.00 0.00 C ATOM 183 O VAL A 12 12.191 1.402 -17.112 1.00 0.00 O ATOM 184 CB VAL A 12 15.169 0.251 -17.561 1.00 0.00 C ATOM 185 CG1 VAL A 12 16.578 0.278 -18.150 1.00 0.00 C ATOM 186 CG2 VAL A 12 15.251 -0.240 -16.119 1.00 0.00 C ATOM 0 H VAL A 12 16.394 2.334 -16.994 1.00 0.00 H new ATOM 0 HA VAL A 12 14.227 1.833 -18.658 1.00 0.00 H new ATOM 0 HB VAL A 12 14.544 -0.426 -18.144 1.00 0.00 H new ATOM 0 HG11 VAL A 12 17.015 -0.719 -18.094 1.00 0.00 H new ATOM 0 HG12 VAL A 12 16.531 0.595 -19.192 1.00 0.00 H new ATOM 0 HG13 VAL A 12 17.195 0.977 -17.586 1.00 0.00 H new ATOM 0 HG21 VAL A 12 15.712 -1.227 -16.097 1.00 0.00 H new ATOM 0 HG22 VAL A 12 15.852 0.454 -15.532 1.00 0.00 H new ATOM 0 HG23 VAL A 12 14.248 -0.298 -15.697 1.00 0.00 H new ATOM 196 N ALA A 13 13.575 2.057 -15.463 1.00 0.00 N ATOM 197 CA ALA A 13 12.533 2.139 -14.463 1.00 0.00 C ATOM 198 C ALA A 13 11.649 3.336 -14.710 1.00 0.00 C ATOM 199 O ALA A 13 10.460 3.195 -14.998 1.00 0.00 O ATOM 200 CB ALA A 13 13.176 2.262 -13.081 1.00 0.00 C ATOM 0 H ALA A 13 14.505 2.303 -15.124 1.00 0.00 H new ATOM 0 HA ALA A 13 11.922 1.238 -14.517 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.397 2.324 -12.321 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.799 1.388 -12.891 1.00 0.00 H new ATOM 0 HB3 ALA A 13 13.791 3.161 -13.045 1.00 0.00 H new ATOM 206 N GLN A 14 12.238 4.515 -14.603 1.00 0.00 N ATOM 207 CA GLN A 14 11.495 5.734 -14.824 1.00 0.00 C ATOM 208 C GLN A 14 10.834 5.646 -16.183 1.00 0.00 C ATOM 209 O GLN A 14 9.714 6.101 -16.368 1.00 0.00 O ATOM 210 CB GLN A 14 12.423 6.947 -14.745 1.00 0.00 C ATOM 211 CG GLN A 14 13.088 7.001 -13.364 1.00 0.00 C ATOM 212 CD GLN A 14 14.489 7.597 -13.476 1.00 0.00 C ATOM 213 OE1 GLN A 14 15.291 7.184 -14.413 1.00 0.00 O flip ATOM 214 NE2 GLN A 14 14.866 8.461 -12.683 1.00 0.00 N flip ATOM 0 H GLN A 14 13.221 4.649 -14.366 1.00 0.00 H new ATOM 0 HA GLN A 14 10.734 5.855 -14.053 1.00 0.00 H new ATOM 0 HB2 GLN A 14 13.184 6.886 -15.523 1.00 0.00 H new ATOM 0 HB3 GLN A 14 11.857 7.862 -14.923 1.00 0.00 H new ATOM 0 HG2 GLN A 14 12.483 7.601 -12.684 1.00 0.00 H new ATOM 0 HG3 GLN A 14 13.144 5.998 -12.940 1.00 0.00 H new ATOM 0 HE21 GLN A 14 14.239 8.787 -11.947 1.00 0.00 H new ATOM 0 HE22 GLN A 14 15.805 8.851 -12.762 1.00 0.00 H new ATOM 223 N ALA A 15 11.529 5.018 -17.127 1.00 0.00 N ATOM 224 CA ALA A 15 10.985 4.836 -18.463 1.00 0.00 C ATOM 225 C ALA A 15 9.834 3.843 -18.408 1.00 0.00 C ATOM 226 O ALA A 15 8.759 4.102 -18.937 1.00 0.00 O ATOM 227 CB ALA A 15 12.066 4.322 -19.418 1.00 0.00 C ATOM 0 H ALA A 15 12.463 4.630 -16.991 1.00 0.00 H new ATOM 0 HA ALA A 15 10.625 5.797 -18.832 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.640 4.192 -20.413 1.00 0.00 H new ATOM 0 HB2 ALA A 15 12.883 5.042 -19.464 1.00 0.00 H new ATOM 0 HB3 ALA A 15 12.445 3.366 -19.058 1.00 0.00 H new ATOM 233 N PHE A 16 10.062 2.706 -17.755 1.00 0.00 N ATOM 234 CA PHE A 16 9.022 1.692 -17.638 1.00 0.00 C ATOM 235 C PHE A 16 7.804 2.271 -16.958 1.00 0.00 C ATOM 236 O PHE A 16 6.726 2.334 -17.539 1.00 0.00 O ATOM 237 CB PHE A 16 9.501 0.507 -16.803 1.00 0.00 C ATOM 238 CG PHE A 16 8.355 -0.456 -16.591 1.00 0.00 C ATOM 239 CD1 PHE A 16 7.829 -1.157 -17.676 1.00 0.00 C ATOM 240 CD2 PHE A 16 7.853 -0.679 -15.304 1.00 0.00 C ATOM 241 CE1 PHE A 16 6.804 -2.090 -17.483 1.00 0.00 C ATOM 242 CE2 PHE A 16 6.821 -1.608 -15.109 1.00 0.00 C ATOM 243 CZ PHE A 16 6.301 -2.317 -16.198 1.00 0.00 C ATOM 0 H PHE A 16 10.946 2.467 -17.305 1.00 0.00 H new ATOM 0 HA PHE A 16 8.779 1.359 -18.647 1.00 0.00 H new ATOM 0 HB2 PHE A 16 10.325 0.003 -17.307 1.00 0.00 H new ATOM 0 HB3 PHE A 16 9.880 0.855 -15.842 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.214 -0.979 -18.669 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.259 -0.137 -14.463 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.402 -2.634 -18.325 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.427 -1.777 -14.118 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.512 -3.039 -16.046 1.00 0.00 H new ATOM 253 N VAL A 17 7.977 2.685 -15.716 1.00 0.00 N ATOM 254 CA VAL A 17 6.870 3.244 -14.971 1.00 0.00 C ATOM 255 C VAL A 17 6.273 4.396 -15.758 1.00 0.00 C ATOM 256 O VAL A 17 5.062 4.515 -15.848 1.00 0.00 O ATOM 257 CB VAL A 17 7.341 3.706 -13.598 1.00 0.00 C ATOM 258 CG1 VAL A 17 8.171 2.589 -12.968 1.00 0.00 C ATOM 259 CG2 VAL A 17 8.192 4.957 -13.750 1.00 0.00 C ATOM 0 H VAL A 17 8.862 2.645 -15.210 1.00 0.00 H new ATOM 0 HA VAL A 17 6.104 2.483 -14.822 1.00 0.00 H new ATOM 0 HB VAL A 17 6.485 3.934 -12.963 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.517 2.904 -11.983 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.559 1.693 -12.868 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.031 2.373 -13.602 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.530 5.289 -12.768 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.057 4.735 -14.375 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.600 5.745 -14.216 1.00 0.00 H new ATOM 269 N ASP A 18 7.129 5.225 -16.363 1.00 0.00 N ATOM 270 CA ASP A 18 6.621 6.324 -17.170 1.00 0.00 C ATOM 271 C ASP A 18 5.810 5.713 -18.294 1.00 0.00 C ATOM 272 O ASP A 18 4.696 6.144 -18.588 1.00 0.00 O ATOM 273 CB ASP A 18 7.759 7.172 -17.745 1.00 0.00 C ATOM 274 CG ASP A 18 7.200 8.260 -18.649 1.00 0.00 C ATOM 275 OD1 ASP A 18 7.030 8.000 -19.823 1.00 0.00 O ATOM 276 OD2 ASP A 18 6.953 9.345 -18.154 1.00 0.00 O ATOM 0 H ASP A 18 8.145 5.156 -16.310 1.00 0.00 H new ATOM 0 HA ASP A 18 6.012 6.986 -16.554 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.332 7.622 -16.934 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.445 6.539 -18.308 1.00 0.00 H new ATOM 281 N TYR A 19 6.369 4.658 -18.875 1.00 0.00 N ATOM 282 CA TYR A 19 5.688 3.924 -19.924 1.00 0.00 C ATOM 283 C TYR A 19 4.378 3.409 -19.346 1.00 0.00 C ATOM 284 O TYR A 19 3.294 3.740 -19.813 1.00 0.00 O ATOM 285 CB TYR A 19 6.553 2.741 -20.392 1.00 0.00 C ATOM 286 CG TYR A 19 5.671 1.542 -20.622 1.00 0.00 C ATOM 287 CD1 TYR A 19 4.708 1.590 -21.626 1.00 0.00 C ATOM 288 CD2 TYR A 19 5.794 0.402 -19.823 1.00 0.00 C ATOM 289 CE1 TYR A 19 3.867 0.505 -21.847 1.00 0.00 C ATOM 290 CE2 TYR A 19 4.950 -0.690 -20.043 1.00 0.00 C ATOM 291 CZ TYR A 19 3.985 -0.640 -21.054 1.00 0.00 C ATOM 292 OH TYR A 19 3.160 -1.721 -21.281 1.00 0.00 O ATOM 0 H TYR A 19 7.292 4.295 -18.635 1.00 0.00 H new ATOM 0 HA TYR A 19 5.504 4.570 -20.782 1.00 0.00 H new ATOM 0 HB2 TYR A 19 7.080 3.001 -21.310 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.311 2.511 -19.644 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.613 2.475 -22.237 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.537 0.365 -19.040 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.124 0.547 -22.630 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.043 -1.575 -19.431 1.00 0.00 H new ATOM 0 HH TYR A 19 3.060 -2.236 -20.453 1.00 0.00 H new ATOM 302 N MET A 20 4.501 2.619 -18.291 1.00 0.00 N ATOM 303 CA MET A 20 3.342 2.081 -17.610 1.00 0.00 C ATOM 304 C MET A 20 2.393 3.224 -17.300 1.00 0.00 C ATOM 305 O MET A 20 1.196 3.160 -17.572 1.00 0.00 O ATOM 306 CB MET A 20 3.797 1.392 -16.334 1.00 0.00 C ATOM 307 CG MET A 20 4.641 0.182 -16.720 1.00 0.00 C ATOM 308 SD MET A 20 3.629 -0.983 -17.662 1.00 0.00 S ATOM 309 CE MET A 20 2.528 -1.451 -16.318 1.00 0.00 C ATOM 0 H MET A 20 5.396 2.338 -17.890 1.00 0.00 H new ATOM 0 HA MET A 20 2.826 1.351 -18.234 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.377 2.079 -15.717 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.936 1.082 -15.742 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.499 0.498 -17.314 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.033 -0.301 -15.825 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.516 -1.576 -16.703 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.868 -2.389 -15.879 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.532 -0.672 -15.556 1.00 0.00 H new ATOM 319 N ALA A 21 2.956 4.291 -16.764 1.00 0.00 N ATOM 320 CA ALA A 21 2.186 5.477 -16.449 1.00 0.00 C ATOM 321 C ALA A 21 1.560 6.009 -17.726 1.00 0.00 C ATOM 322 O ALA A 21 0.428 6.497 -17.725 1.00 0.00 O ATOM 323 CB ALA A 21 3.102 6.527 -15.831 1.00 0.00 C ATOM 0 H ALA A 21 3.948 4.359 -16.537 1.00 0.00 H new ATOM 0 HA ALA A 21 1.399 5.236 -15.735 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.524 7.420 -15.594 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.547 6.130 -14.919 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.891 6.783 -16.538 1.00 0.00 H new ATOM 329 N THR A 22 2.284 5.857 -18.829 1.00 0.00 N ATOM 330 CA THR A 22 1.787 6.260 -20.114 1.00 0.00 C ATOM 331 C THR A 22 0.577 5.386 -20.395 1.00 0.00 C ATOM 332 O THR A 22 -0.439 5.842 -20.918 1.00 0.00 O ATOM 333 CB THR A 22 2.903 6.062 -21.155 1.00 0.00 C ATOM 334 OG1 THR A 22 3.207 7.305 -21.780 1.00 0.00 O ATOM 335 CG2 THR A 22 2.477 5.052 -22.211 1.00 0.00 C ATOM 0 H THR A 22 3.221 5.454 -18.846 1.00 0.00 H new ATOM 0 HA THR A 22 1.494 7.309 -20.150 1.00 0.00 H new ATOM 0 HB THR A 22 3.789 5.684 -20.645 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.919 7.174 -22.440 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.279 4.926 -22.938 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.265 4.095 -21.734 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.581 5.411 -22.718 1.00 0.00 H new ATOM 343 N GLN A 23 0.690 4.129 -19.968 1.00 0.00 N ATOM 344 CA GLN A 23 -0.401 3.176 -20.100 1.00 0.00 C ATOM 345 C GLN A 23 -1.452 3.474 -19.047 1.00 0.00 C ATOM 346 O GLN A 23 -2.444 2.754 -18.916 1.00 0.00 O ATOM 347 CB GLN A 23 0.102 1.753 -19.898 1.00 0.00 C ATOM 348 CG GLN A 23 1.190 1.428 -20.926 1.00 0.00 C ATOM 349 CD GLN A 23 0.730 1.812 -22.331 1.00 0.00 C ATOM 350 OE1 GLN A 23 -0.529 1.708 -22.651 1.00 0.00 O flip ATOM 351 NE2 GLN A 23 1.542 2.226 -23.157 1.00 0.00 N flip ATOM 0 H GLN A 23 1.529 3.751 -19.528 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.824 3.266 -21.101 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.498 1.639 -18.889 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.725 1.049 -19.997 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.106 1.965 -20.677 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.425 0.364 -20.892 1.00 0.00 H new ATOM 0 HE21 GLN A 23 2.527 2.308 -22.907 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.230 2.488 -24.092 1.00 0.00 H new ATOM 360 N GLY A 24 -1.210 4.523 -18.276 1.00 0.00 N ATOM 361 CA GLY A 24 -2.113 4.903 -17.208 1.00 0.00 C ATOM 362 C GLY A 24 -1.865 4.014 -16.010 1.00 0.00 C ATOM 363 O GLY A 24 -2.658 3.958 -15.072 1.00 0.00 O ATOM 0 H GLY A 24 -0.393 5.126 -18.373 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.959 5.948 -16.939 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.147 4.808 -17.539 1.00 0.00 H new ATOM 367 N VAL A 25 -0.740 3.332 -16.072 1.00 0.00 N ATOM 368 CA VAL A 25 -0.310 2.430 -15.027 1.00 0.00 C ATOM 369 C VAL A 25 0.780 3.107 -14.238 1.00 0.00 C ATOM 370 O VAL A 25 1.913 3.254 -14.692 1.00 0.00 O ATOM 371 CB VAL A 25 0.190 1.148 -15.667 1.00 0.00 C ATOM 372 CG1 VAL A 25 0.319 0.087 -14.605 1.00 0.00 C ATOM 373 CG2 VAL A 25 -0.797 0.686 -16.748 1.00 0.00 C ATOM 0 H VAL A 25 -0.093 3.390 -16.858 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.130 2.182 -14.353 1.00 0.00 H new ATOM 0 HB VAL A 25 1.161 1.324 -16.130 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.678 -0.838 -15.056 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.026 0.418 -13.844 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.654 -0.087 -14.145 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.433 -0.235 -17.204 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.773 0.506 -16.297 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.887 1.458 -17.512 1.00 0.00 H new ATOM 383 N ILE A 26 0.404 3.570 -13.079 1.00 0.00 N ATOM 384 CA ILE A 26 1.312 4.307 -12.257 1.00 0.00 C ATOM 385 C ILE A 26 2.275 3.439 -11.468 1.00 0.00 C ATOM 386 O ILE A 26 1.937 2.917 -10.401 1.00 0.00 O ATOM 387 CB ILE A 26 0.516 5.166 -11.291 1.00 0.00 C ATOM 388 CG1 ILE A 26 -0.623 5.873 -12.041 1.00 0.00 C ATOM 389 CG2 ILE A 26 1.456 6.191 -10.682 1.00 0.00 C ATOM 390 CD1 ILE A 26 -1.874 4.983 -12.033 1.00 0.00 C ATOM 0 H ILE A 26 -0.529 3.448 -12.684 1.00 0.00 H new ATOM 0 HA ILE A 26 1.920 4.911 -12.930 1.00 0.00 H new ATOM 0 HB ILE A 26 0.080 4.548 -10.506 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.843 6.831 -11.570 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.321 6.084 -13.067 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.905 6.820 -9.983 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.259 5.679 -10.153 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.880 6.811 -11.472 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.682 5.486 -12.565 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.650 4.036 -12.524 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.180 4.795 -11.004 1.00 0.00 H new ATOM 402 N LEU A 27 3.508 3.383 -11.949 1.00 0.00 N ATOM 403 CA LEU A 27 4.555 2.692 -11.223 1.00 0.00 C ATOM 404 C LEU A 27 5.375 3.780 -10.566 1.00 0.00 C ATOM 405 O LEU A 27 4.938 4.928 -10.511 1.00 0.00 O ATOM 406 CB LEU A 27 5.470 1.858 -12.118 1.00 0.00 C ATOM 407 CG LEU A 27 4.975 0.426 -12.152 1.00 0.00 C ATOM 408 CD1 LEU A 27 4.434 0.124 -13.541 1.00 0.00 C ATOM 409 CD2 LEU A 27 6.146 -0.497 -11.821 1.00 0.00 C ATOM 0 H LEU A 27 3.803 3.804 -12.830 1.00 0.00 H new ATOM 0 HA LEU A 27 4.104 1.992 -10.520 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.487 2.272 -13.126 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.493 1.892 -11.743 1.00 0.00 H new ATOM 0 HG LEU A 27 4.178 0.273 -11.424 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.075 -0.905 -13.576 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.612 0.803 -13.767 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.227 0.257 -14.277 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.809 -1.533 -11.841 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.938 -0.359 -12.557 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.528 -0.258 -10.828 1.00 0.00 H new ATOM 421 N THR A 28 6.560 3.443 -10.118 1.00 0.00 N ATOM 422 CA THR A 28 7.445 4.412 -9.505 1.00 0.00 C ATOM 423 C THR A 28 8.729 3.697 -9.136 1.00 0.00 C ATOM 424 O THR A 28 8.744 2.469 -9.025 1.00 0.00 O ATOM 425 CB THR A 28 6.817 5.024 -8.238 1.00 0.00 C ATOM 426 OG1 THR A 28 5.708 5.845 -8.575 1.00 0.00 O ATOM 427 CG2 THR A 28 7.849 5.881 -7.500 1.00 0.00 C ATOM 0 H THR A 28 6.939 2.497 -10.166 1.00 0.00 H new ATOM 0 HA THR A 28 7.632 5.225 -10.207 1.00 0.00 H new ATOM 0 HB THR A 28 6.484 4.205 -7.600 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.565 5.819 -9.544 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.395 6.309 -6.606 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.699 5.261 -7.214 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.189 6.684 -8.154 1.00 0.00 H new ATOM 435 N ILE A 29 9.792 4.453 -8.945 1.00 0.00 N ATOM 436 CA ILE A 29 11.058 3.856 -8.584 1.00 0.00 C ATOM 437 C ILE A 29 11.327 4.058 -7.108 1.00 0.00 C ATOM 438 O ILE A 29 11.337 5.192 -6.618 1.00 0.00 O ATOM 439 CB ILE A 29 12.211 4.474 -9.395 1.00 0.00 C ATOM 440 CG1 ILE A 29 11.665 5.121 -10.671 1.00 0.00 C ATOM 441 CG2 ILE A 29 13.213 3.379 -9.770 1.00 0.00 C ATOM 442 CD1 ILE A 29 11.085 4.042 -11.580 1.00 0.00 C ATOM 0 H ILE A 29 9.804 5.469 -9.033 1.00 0.00 H new ATOM 0 HA ILE A 29 11.001 2.791 -8.807 1.00 0.00 H new ATOM 0 HB ILE A 29 12.705 5.235 -8.791 1.00 0.00 H new ATOM 0 HG12 ILE A 29 10.897 5.852 -10.421 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.460 5.658 -11.188 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.030 3.815 -10.344 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.610 2.923 -8.863 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.713 2.618 -10.370 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.696 4.502 -12.488 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.866 3.327 -11.841 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.278 3.524 -11.061 1.00 0.00 H new ATOM 454 N GLN A 30 11.589 2.964 -6.417 1.00 0.00 N ATOM 455 CA GLN A 30 11.920 3.037 -5.011 1.00 0.00 C ATOM 456 C GLN A 30 13.433 3.071 -4.956 1.00 0.00 C ATOM 457 O GLN A 30 14.094 2.056 -5.168 1.00 0.00 O ATOM 458 CB GLN A 30 11.368 1.825 -4.244 1.00 0.00 C ATOM 459 CG GLN A 30 9.994 2.159 -3.661 1.00 0.00 C ATOM 460 CD GLN A 30 10.073 3.394 -2.768 1.00 0.00 C ATOM 461 OE1 GLN A 30 11.136 3.711 -2.228 1.00 0.00 O ATOM 462 NE2 GLN A 30 9.008 4.113 -2.577 1.00 0.00 N ATOM 0 H GLN A 30 11.579 2.021 -6.806 1.00 0.00 H new ATOM 0 HA GLN A 30 11.478 3.916 -4.541 1.00 0.00 H new ATOM 0 HB2 GLN A 30 11.291 0.966 -4.911 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.054 1.547 -3.444 1.00 0.00 H new ATOM 0 HG2 GLN A 30 9.283 2.333 -4.469 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.622 1.311 -3.086 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.129 3.851 -3.023 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.051 4.939 -1.981 1.00 0.00 H new ATOM 471 N GLN A 31 13.973 4.269 -4.774 1.00 0.00 N ATOM 472 CA GLN A 31 15.416 4.456 -4.807 1.00 0.00 C ATOM 473 C GLN A 31 16.148 3.553 -3.829 1.00 0.00 C ATOM 474 O GLN A 31 16.054 3.712 -2.611 1.00 0.00 O ATOM 475 CB GLN A 31 15.768 5.917 -4.517 1.00 0.00 C ATOM 476 CG GLN A 31 16.863 6.385 -5.484 1.00 0.00 C ATOM 477 CD GLN A 31 16.329 7.472 -6.413 1.00 0.00 C ATOM 478 OE1 GLN A 31 15.079 7.450 -6.787 1.00 0.00 O flip ATOM 479 NE2 GLN A 31 17.071 8.368 -6.814 1.00 0.00 N flip ATOM 0 H GLN A 31 13.437 5.120 -4.603 1.00 0.00 H new ATOM 0 HA GLN A 31 15.744 4.184 -5.810 1.00 0.00 H new ATOM 0 HB2 GLN A 31 14.882 6.543 -4.624 1.00 0.00 H new ATOM 0 HB3 GLN A 31 16.109 6.022 -3.487 1.00 0.00 H new ATOM 0 HG2 GLN A 31 17.715 6.766 -4.921 1.00 0.00 H new ATOM 0 HG3 GLN A 31 17.222 5.540 -6.072 1.00 0.00 H new ATOM 0 HE21 GLN A 31 18.049 8.389 -6.524 1.00 0.00 H new ATOM 0 HE22 GLN A 31 16.708 9.090 -7.436 1.00 0.00 H new ATOM 488 N HIS A 32 16.904 2.635 -4.404 1.00 0.00 N ATOM 489 CA HIS A 32 17.717 1.699 -3.654 1.00 0.00 C ATOM 490 C HIS A 32 18.926 1.357 -4.503 1.00 0.00 C ATOM 491 O HIS A 32 19.105 1.930 -5.581 1.00 0.00 O ATOM 492 CB HIS A 32 16.938 0.410 -3.352 1.00 0.00 C ATOM 493 CG HIS A 32 15.837 0.683 -2.370 1.00 0.00 C ATOM 494 ND1 HIS A 32 14.564 0.155 -2.522 1.00 0.00 N ATOM 495 CD2 HIS A 32 15.804 1.418 -1.212 1.00 0.00 C ATOM 496 CE1 HIS A 32 13.823 0.581 -1.479 1.00 0.00 C ATOM 497 NE2 HIS A 32 14.532 1.350 -0.649 1.00 0.00 N ATOM 0 H HIS A 32 16.970 2.518 -5.415 1.00 0.00 H new ATOM 0 HA HIS A 32 18.009 2.150 -2.705 1.00 0.00 H new ATOM 0 HB2 HIS A 32 16.520 0.006 -4.274 1.00 0.00 H new ATOM 0 HB3 HIS A 32 17.614 -0.345 -2.950 1.00 0.00 H new ATOM 0 HD1 HIS A 32 14.246 -0.445 -3.283 1.00 0.00 H new ATOM 0 HD2 HIS A 32 16.638 1.966 -0.800 1.00 0.00 H new ATOM 0 HE1 HIS A 32 12.783 0.331 -1.333 1.00 0.00 H new ATOM 505 N ASN A 33 19.733 0.409 -4.051 1.00 0.00 N ATOM 506 CA ASN A 33 20.895 0.005 -4.830 1.00 0.00 C ATOM 507 C ASN A 33 20.429 -0.497 -6.194 1.00 0.00 C ATOM 508 O ASN A 33 21.224 -0.675 -7.119 1.00 0.00 O ATOM 509 CB ASN A 33 21.678 -1.090 -4.104 1.00 0.00 C ATOM 510 CG ASN A 33 23.053 -1.230 -4.740 1.00 0.00 C ATOM 511 OD1 ASN A 33 23.295 -2.170 -5.498 1.00 0.00 O ATOM 512 ND2 ASN A 33 23.971 -0.339 -4.497 1.00 0.00 N ATOM 0 H ASN A 33 19.610 -0.086 -3.168 1.00 0.00 H new ATOM 0 HA ASN A 33 21.556 0.862 -4.960 1.00 0.00 H new ATOM 0 HB2 ASN A 33 21.777 -0.843 -3.047 1.00 0.00 H new ATOM 0 HB3 ASN A 33 21.140 -2.036 -4.161 1.00 0.00 H new ATOM 0 HD21 ASN A 33 24.889 -0.420 -4.934 1.00 0.00 H new ATOM 0 HD22 ASN A 33 23.772 0.440 -3.869 1.00 0.00 H new ATOM 519 N GLN A 34 19.120 -0.700 -6.301 1.00 0.00 N ATOM 520 CA GLN A 34 18.499 -1.151 -7.536 1.00 0.00 C ATOM 521 C GLN A 34 17.127 -0.497 -7.668 1.00 0.00 C ATOM 522 O GLN A 34 16.347 -0.478 -6.714 1.00 0.00 O ATOM 523 CB GLN A 34 18.363 -2.682 -7.567 1.00 0.00 C ATOM 524 CG GLN A 34 18.339 -3.266 -6.147 1.00 0.00 C ATOM 525 CD GLN A 34 16.926 -3.721 -5.803 1.00 0.00 C ATOM 526 OE1 GLN A 34 15.943 -2.879 -5.896 1.00 0.00 O flip ATOM 527 NE2 GLN A 34 16.713 -4.884 -5.448 1.00 0.00 N flip ATOM 0 H GLN A 34 18.463 -0.556 -5.534 1.00 0.00 H new ATOM 0 HA GLN A 34 19.132 -0.861 -8.375 1.00 0.00 H new ATOM 0 HB2 GLN A 34 17.449 -2.958 -8.092 1.00 0.00 H new ATOM 0 HB3 GLN A 34 19.194 -3.112 -8.126 1.00 0.00 H new ATOM 0 HG2 GLN A 34 19.029 -4.107 -6.077 1.00 0.00 H new ATOM 0 HG3 GLN A 34 18.675 -2.517 -5.430 1.00 0.00 H new ATOM 0 HE21 GLN A 34 17.487 -5.545 -5.375 1.00 0.00 H new ATOM 0 HE22 GLN A 34 15.763 -5.184 -5.227 1.00 0.00 H new ATOM 536 N SER A 35 16.855 0.055 -8.841 1.00 0.00 N ATOM 537 CA SER A 35 15.595 0.742 -9.102 1.00 0.00 C ATOM 538 C SER A 35 14.378 -0.128 -8.818 1.00 0.00 C ATOM 539 O SER A 35 13.753 -0.649 -9.745 1.00 0.00 O ATOM 540 CB SER A 35 15.575 1.220 -10.551 1.00 0.00 C ATOM 541 OG SER A 35 16.701 2.064 -10.772 1.00 0.00 O ATOM 0 H SER A 35 17.495 0.041 -9.635 1.00 0.00 H new ATOM 0 HA SER A 35 15.535 1.591 -8.421 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.603 0.368 -11.230 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.652 1.761 -10.757 1.00 0.00 H new ATOM 0 HG SER A 35 16.742 2.745 -10.069 1.00 0.00 H new ATOM 547 N ASP A 36 14.006 -0.242 -7.542 1.00 0.00 N ATOM 548 CA ASP A 36 12.814 -1.003 -7.195 1.00 0.00 C ATOM 549 C ASP A 36 11.647 -0.307 -7.844 1.00 0.00 C ATOM 550 O ASP A 36 11.509 0.913 -7.737 1.00 0.00 O ATOM 551 CB ASP A 36 12.577 -1.046 -5.688 1.00 0.00 C ATOM 552 CG ASP A 36 13.415 -2.125 -5.023 1.00 0.00 C ATOM 553 OD1 ASP A 36 13.451 -3.233 -5.530 1.00 0.00 O ATOM 554 OD2 ASP A 36 13.999 -1.833 -3.997 1.00 0.00 O ATOM 0 H ASP A 36 14.501 0.173 -6.752 1.00 0.00 H new ATOM 0 HA ASP A 36 12.934 -2.031 -7.537 1.00 0.00 H new ATOM 0 HB2 ASP A 36 12.819 -0.076 -5.253 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.521 -1.230 -5.490 1.00 0.00 H new ATOM 559 N VAL A 37 10.834 -1.057 -8.534 1.00 0.00 N ATOM 560 CA VAL A 37 9.712 -0.479 -9.223 1.00 0.00 C ATOM 561 C VAL A 37 8.415 -0.863 -8.543 1.00 0.00 C ATOM 562 O VAL A 37 8.057 -2.045 -8.459 1.00 0.00 O ATOM 563 CB VAL A 37 9.730 -0.938 -10.680 1.00 0.00 C ATOM 564 CG1 VAL A 37 9.512 0.269 -11.594 1.00 0.00 C ATOM 565 CG2 VAL A 37 11.094 -1.559 -11.008 1.00 0.00 C ATOM 0 H VAL A 37 10.926 -2.068 -8.635 1.00 0.00 H new ATOM 0 HA VAL A 37 9.785 0.608 -9.194 1.00 0.00 H new ATOM 0 HB VAL A 37 8.940 -1.674 -10.833 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.524 -0.056 -12.634 1.00 0.00 H new ATOM 0 HG12 VAL A 37 8.549 0.727 -11.368 1.00 0.00 H new ATOM 0 HG13 VAL A 37 10.307 0.997 -11.431 1.00 0.00 H new ATOM 0 HG21 VAL A 37 11.104 -1.886 -12.048 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.878 -0.818 -10.853 1.00 0.00 H new ATOM 0 HG23 VAL A 37 11.270 -2.415 -10.357 1.00 0.00 H new ATOM 575 N TRP A 38 7.726 0.144 -8.044 1.00 0.00 N ATOM 576 CA TRP A 38 6.477 -0.074 -7.347 1.00 0.00 C ATOM 577 C TRP A 38 5.288 0.249 -8.249 1.00 0.00 C ATOM 578 O TRP A 38 5.400 1.058 -9.166 1.00 0.00 O ATOM 579 CB TRP A 38 6.445 0.801 -6.090 1.00 0.00 C ATOM 580 CG TRP A 38 7.188 0.134 -4.995 1.00 0.00 C ATOM 581 CD1 TRP A 38 8.480 -0.267 -5.027 1.00 0.00 C ATOM 582 CD2 TRP A 38 6.683 -0.205 -3.695 1.00 0.00 C ATOM 583 NE1 TRP A 38 8.790 -0.836 -3.803 1.00 0.00 N ATOM 584 CE2 TRP A 38 7.705 -0.821 -2.947 1.00 0.00 C ATOM 585 CE3 TRP A 38 5.432 -0.028 -3.106 1.00 0.00 C ATOM 586 CZ2 TRP A 38 7.483 -1.255 -1.642 1.00 0.00 C ATOM 587 CZ3 TRP A 38 5.199 -0.455 -1.809 1.00 0.00 C ATOM 588 CH2 TRP A 38 6.220 -1.071 -1.066 1.00 0.00 C ATOM 0 H TRP A 38 8.011 1.121 -8.109 1.00 0.00 H new ATOM 0 HA TRP A 38 6.405 -1.124 -7.064 1.00 0.00 H new ATOM 0 HB2 TRP A 38 6.888 1.774 -6.302 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.414 0.979 -5.786 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.154 -0.161 -5.864 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.705 -1.218 -3.563 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.639 0.446 -3.665 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.276 -1.728 -1.081 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.225 -0.313 -1.365 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.032 -1.401 -0.055 1.00 0.00 H new ATOM 599 N LEU A 39 4.158 -0.393 -7.967 1.00 0.00 N ATOM 600 CA LEU A 39 2.924 -0.196 -8.732 1.00 0.00 C ATOM 601 C LEU A 39 1.930 0.540 -7.843 1.00 0.00 C ATOM 602 O LEU A 39 1.531 0.027 -6.797 1.00 0.00 O ATOM 603 CB LEU A 39 2.374 -1.585 -9.119 1.00 0.00 C ATOM 604 CG LEU A 39 1.423 -1.613 -10.325 1.00 0.00 C ATOM 605 CD1 LEU A 39 -0.007 -1.767 -9.837 1.00 0.00 C ATOM 606 CD2 LEU A 39 1.528 -0.367 -11.189 1.00 0.00 C ATOM 0 H LEU A 39 4.069 -1.064 -7.204 1.00 0.00 H new ATOM 0 HA LEU A 39 3.100 0.387 -9.636 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.217 -2.243 -9.329 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.851 -2.001 -8.258 1.00 0.00 H new ATOM 0 HG LEU A 39 1.715 -2.461 -10.944 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.683 -1.787 -10.692 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.102 -2.697 -9.277 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.263 -0.927 -9.191 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.833 -0.444 -12.025 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.282 0.511 -10.592 1.00 0.00 H new ATOM 0 HD23 LEU A 39 2.545 -0.273 -11.570 1.00 0.00 H new ATOM 618 N ALA A 40 1.529 1.732 -8.252 1.00 0.00 N ATOM 619 CA ALA A 40 0.578 2.497 -7.459 1.00 0.00 C ATOM 620 C ALA A 40 -0.821 2.096 -7.867 1.00 0.00 C ATOM 621 O ALA A 40 -1.708 1.930 -7.027 1.00 0.00 O ATOM 622 CB ALA A 40 0.787 3.996 -7.664 1.00 0.00 C ATOM 0 H ALA A 40 1.839 2.185 -9.111 1.00 0.00 H new ATOM 0 HA ALA A 40 0.729 2.284 -6.401 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.066 4.550 -7.062 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.798 4.267 -7.360 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.646 4.242 -8.716 1.00 0.00 H new ATOM 628 N ASP A 41 -0.993 1.903 -9.164 1.00 0.00 N ATOM 629 CA ASP A 41 -2.271 1.474 -9.704 1.00 0.00 C ATOM 630 C ASP A 41 -2.451 -0.005 -9.436 1.00 0.00 C ATOM 631 O ASP A 41 -2.490 -0.788 -10.364 1.00 0.00 O ATOM 632 CB ASP A 41 -2.310 1.699 -11.220 1.00 0.00 C ATOM 633 CG ASP A 41 -3.753 1.902 -11.660 1.00 0.00 C ATOM 634 OD1 ASP A 41 -4.561 1.034 -11.395 1.00 0.00 O ATOM 635 OD2 ASP A 41 -4.037 2.926 -12.245 1.00 0.00 O ATOM 0 H ASP A 41 -0.262 2.037 -9.863 1.00 0.00 H new ATOM 0 HA ASP A 41 -3.065 2.051 -9.229 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.711 2.570 -11.486 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.876 0.843 -11.738 1.00 0.00 H new ATOM 640 N GLU A 42 -2.517 -0.396 -8.174 1.00 0.00 N ATOM 641 CA GLU A 42 -2.649 -1.808 -7.837 1.00 0.00 C ATOM 642 C GLU A 42 -3.569 -2.534 -8.803 1.00 0.00 C ATOM 643 O GLU A 42 -3.335 -3.698 -9.135 1.00 0.00 O ATOM 644 CB GLU A 42 -3.112 -1.952 -6.398 1.00 0.00 C ATOM 645 CG GLU A 42 -1.895 -1.715 -5.510 1.00 0.00 C ATOM 646 CD GLU A 42 -2.323 -1.187 -4.149 1.00 0.00 C ATOM 647 OE1 GLU A 42 -3.044 -1.887 -3.466 1.00 0.00 O ATOM 648 OE2 GLU A 42 -1.925 -0.087 -3.804 1.00 0.00 O ATOM 0 H GLU A 42 -2.482 0.234 -7.373 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.671 -2.280 -7.933 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.899 -1.233 -6.173 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.528 -2.944 -6.225 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.340 -2.645 -5.388 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.222 -1.003 -5.988 1.00 0.00 H new ATOM 655 N SER A 43 -4.571 -1.841 -9.306 1.00 0.00 N ATOM 656 CA SER A 43 -5.459 -2.439 -10.289 1.00 0.00 C ATOM 657 C SER A 43 -4.614 -3.024 -11.412 1.00 0.00 C ATOM 658 O SER A 43 -4.978 -3.996 -12.074 1.00 0.00 O ATOM 659 CB SER A 43 -6.355 -1.358 -10.866 1.00 0.00 C ATOM 660 OG SER A 43 -6.235 -0.172 -10.084 1.00 0.00 O ATOM 0 H SER A 43 -4.791 -0.877 -9.057 1.00 0.00 H new ATOM 0 HA SER A 43 -6.065 -3.217 -9.824 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.077 -1.154 -11.900 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.391 -1.697 -10.876 1.00 0.00 H new ATOM 0 HG SER A 43 -5.409 0.297 -10.325 1.00 0.00 H new ATOM 666 N GLN A 44 -3.480 -2.377 -11.599 1.00 0.00 N ATOM 667 CA GLN A 44 -2.515 -2.729 -12.613 1.00 0.00 C ATOM 668 C GLN A 44 -1.445 -3.665 -12.068 1.00 0.00 C ATOM 669 O GLN A 44 -0.653 -4.198 -12.827 1.00 0.00 O ATOM 670 CB GLN A 44 -1.852 -1.451 -13.101 1.00 0.00 C ATOM 671 CG GLN A 44 -2.838 -0.602 -13.911 1.00 0.00 C ATOM 672 CD GLN A 44 -3.563 -1.424 -14.977 1.00 0.00 C ATOM 673 OE1 GLN A 44 -3.093 -2.485 -15.388 1.00 0.00 O ATOM 674 NE2 GLN A 44 -4.690 -0.987 -15.458 1.00 0.00 N ATOM 0 H GLN A 44 -3.201 -1.574 -11.035 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.031 -3.244 -13.424 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -1.486 -0.878 -12.249 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -0.986 -1.697 -13.716 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.570 -0.156 -13.238 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.302 0.218 -14.388 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.082 -0.108 -15.120 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.181 -1.523 -16.173 1.00 0.00 H new ATOM 683 N ALA A 45 -1.418 -3.850 -10.756 1.00 0.00 N ATOM 684 CA ALA A 45 -0.422 -4.722 -10.127 1.00 0.00 C ATOM 685 C ALA A 45 -0.185 -5.940 -10.979 1.00 0.00 C ATOM 686 O ALA A 45 0.881 -6.127 -11.560 1.00 0.00 O ATOM 687 CB ALA A 45 -0.952 -5.192 -8.780 1.00 0.00 C ATOM 0 H ALA A 45 -2.069 -3.412 -10.104 1.00 0.00 H new ATOM 0 HA ALA A 45 0.507 -4.164 -10.009 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.216 -5.841 -8.306 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.139 -4.329 -8.141 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.881 -5.743 -8.927 1.00 0.00 H new ATOM 693 N GLU A 46 -1.215 -6.741 -11.046 1.00 0.00 N ATOM 694 CA GLU A 46 -1.206 -7.957 -11.829 1.00 0.00 C ATOM 695 C GLU A 46 -0.704 -7.659 -13.225 1.00 0.00 C ATOM 696 O GLU A 46 0.119 -8.382 -13.779 1.00 0.00 O ATOM 697 CB GLU A 46 -2.638 -8.452 -11.893 1.00 0.00 C ATOM 698 CG GLU A 46 -3.504 -7.354 -12.534 1.00 0.00 C ATOM 699 CD GLU A 46 -4.973 -7.644 -12.296 1.00 0.00 C ATOM 700 OE1 GLU A 46 -5.429 -7.417 -11.195 1.00 0.00 O ATOM 701 OE2 GLU A 46 -5.628 -8.085 -13.222 1.00 0.00 O ATOM 0 H GLU A 46 -2.093 -6.570 -10.556 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.553 -8.707 -11.382 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -2.696 -9.370 -12.478 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -3.003 -8.687 -10.893 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -3.244 -6.383 -12.113 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.304 -7.301 -13.604 1.00 0.00 H new ATOM 708 N ARG A 47 -1.202 -6.562 -13.760 1.00 0.00 N ATOM 709 CA ARG A 47 -0.814 -6.113 -15.075 1.00 0.00 C ATOM 710 C ARG A 47 0.656 -5.844 -15.065 1.00 0.00 C ATOM 711 O ARG A 47 1.448 -6.575 -15.632 1.00 0.00 O ATOM 712 CB ARG A 47 -1.565 -4.826 -15.414 1.00 0.00 C ATOM 713 CG ARG A 47 -1.725 -4.681 -16.921 1.00 0.00 C ATOM 714 CD ARG A 47 -1.148 -3.330 -17.317 1.00 0.00 C ATOM 715 NE ARG A 47 -1.969 -2.690 -18.349 1.00 0.00 N ATOM 716 CZ ARG A 47 -2.375 -3.344 -19.441 1.00 0.00 C ATOM 717 NH1 ARG A 47 -1.956 -4.557 -19.681 1.00 0.00 N ATOM 718 NH2 ARG A 47 -3.171 -2.757 -20.285 1.00 0.00 N ATOM 0 H ARG A 47 -1.883 -5.962 -13.295 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.053 -6.873 -15.819 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -2.545 -4.834 -14.938 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -1.024 -3.967 -15.016 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -1.206 -5.486 -17.440 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -2.776 -4.746 -17.202 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -1.090 -2.684 -16.441 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.130 -3.459 -17.685 1.00 0.00 H new ATOM 0 HE ARG A 47 -2.239 -1.714 -18.230 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -1.314 -5.012 -19.032 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.271 -5.049 -20.517 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -3.483 -1.801 -20.112 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -3.484 -3.252 -21.120 1.00 0.00 H new ATOM 732 N VAL A 48 0.991 -4.798 -14.373 1.00 0.00 N ATOM 733 CA VAL A 48 2.350 -4.382 -14.210 1.00 0.00 C ATOM 734 C VAL A 48 3.237 -5.569 -13.910 1.00 0.00 C ATOM 735 O VAL A 48 4.203 -5.846 -14.624 1.00 0.00 O ATOM 736 CB VAL A 48 2.351 -3.391 -13.070 1.00 0.00 C ATOM 737 CG1 VAL A 48 3.752 -2.865 -12.864 1.00 0.00 C ATOM 738 CG2 VAL A 48 1.408 -2.268 -13.453 1.00 0.00 C ATOM 0 H VAL A 48 0.316 -4.199 -13.898 1.00 0.00 H new ATOM 0 HA VAL A 48 2.743 -3.927 -15.119 1.00 0.00 H new ATOM 0 HB VAL A 48 2.025 -3.854 -12.139 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.755 -2.150 -12.042 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.420 -3.693 -12.627 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.093 -2.372 -13.775 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.380 -1.528 -12.653 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.758 -1.797 -14.371 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.407 -2.671 -13.610 1.00 0.00 H new ATOM 748 N ARG A 49 2.888 -6.263 -12.855 1.00 0.00 N ATOM 749 CA ARG A 49 3.634 -7.434 -12.448 1.00 0.00 C ATOM 750 C ARG A 49 3.761 -8.393 -13.631 1.00 0.00 C ATOM 751 O ARG A 49 4.777 -9.069 -13.798 1.00 0.00 O ATOM 752 CB ARG A 49 2.920 -8.122 -11.277 1.00 0.00 C ATOM 753 CG ARG A 49 3.836 -9.131 -10.616 1.00 0.00 C ATOM 754 CD ARG A 49 3.119 -9.639 -9.376 1.00 0.00 C ATOM 755 NE ARG A 49 2.196 -10.717 -9.726 1.00 0.00 N ATOM 756 CZ ARG A 49 1.034 -10.863 -9.091 1.00 0.00 C ATOM 757 NH1 ARG A 49 0.760 -10.105 -8.061 1.00 0.00 N ATOM 758 NH2 ARG A 49 0.204 -11.797 -9.462 1.00 0.00 N ATOM 0 H ARG A 49 2.091 -6.039 -12.260 1.00 0.00 H new ATOM 0 HA ARG A 49 4.631 -7.138 -12.123 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.604 -7.376 -10.547 1.00 0.00 H new ATOM 0 HB3 ARG A 49 2.019 -8.620 -11.635 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.059 -9.953 -11.296 1.00 0.00 H new ATOM 0 HG3 ARG A 49 4.788 -8.671 -10.350 1.00 0.00 H new ATOM 0 HD2 ARG A 49 3.847 -9.997 -8.648 1.00 0.00 H new ATOM 0 HD3 ARG A 49 2.572 -8.822 -8.904 1.00 0.00 H new ATOM 0 HE ARG A 49 2.446 -11.369 -10.470 1.00 0.00 H new ATOM 0 HH11 ARG A 49 1.434 -9.407 -7.748 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -0.128 -10.212 -7.571 1.00 0.00 H new ATOM 0 HH21 ARG A 49 0.445 -12.415 -10.237 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -0.686 -11.910 -8.977 1.00 0.00 H new ATOM 772 N ALA A 50 2.724 -8.426 -14.460 1.00 0.00 N ATOM 773 CA ALA A 50 2.714 -9.276 -15.643 1.00 0.00 C ATOM 774 C ALA A 50 3.484 -8.585 -16.762 1.00 0.00 C ATOM 775 O ALA A 50 4.348 -9.184 -17.401 1.00 0.00 O ATOM 776 CB ALA A 50 1.272 -9.523 -16.086 1.00 0.00 C ATOM 0 H ALA A 50 1.877 -7.872 -14.333 1.00 0.00 H new ATOM 0 HA ALA A 50 3.185 -10.231 -15.412 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.267 -10.159 -16.971 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.724 -10.015 -15.283 1.00 0.00 H new ATOM 0 HB3 ALA A 50 0.795 -8.571 -16.321 1.00 0.00 H new ATOM 782 N GLU A 51 3.164 -7.312 -16.965 1.00 0.00 N ATOM 783 CA GLU A 51 3.814 -6.492 -17.976 1.00 0.00 C ATOM 784 C GLU A 51 5.279 -6.804 -18.025 1.00 0.00 C ATOM 785 O GLU A 51 5.780 -7.241 -19.036 1.00 0.00 O ATOM 786 CB GLU A 51 3.618 -5.012 -17.637 1.00 0.00 C ATOM 787 CG GLU A 51 2.127 -4.665 -17.726 1.00 0.00 C ATOM 788 CD GLU A 51 1.751 -4.275 -19.143 1.00 0.00 C ATOM 789 OE1 GLU A 51 2.443 -3.458 -19.717 1.00 0.00 O ATOM 790 OE2 GLU A 51 0.770 -4.807 -19.637 1.00 0.00 O ATOM 0 H GLU A 51 2.446 -6.821 -16.432 1.00 0.00 H new ATOM 0 HA GLU A 51 3.371 -6.707 -18.948 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.992 -4.804 -16.635 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.190 -4.390 -18.326 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.530 -5.520 -17.408 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.898 -3.845 -17.045 1.00 0.00 H new ATOM 797 N LEU A 52 5.958 -6.563 -16.934 1.00 0.00 N ATOM 798 CA LEU A 52 7.388 -6.794 -16.868 1.00 0.00 C ATOM 799 C LEU A 52 7.855 -7.979 -17.681 1.00 0.00 C ATOM 800 O LEU A 52 8.491 -7.793 -18.713 1.00 0.00 O ATOM 801 CB LEU A 52 7.814 -6.930 -15.433 1.00 0.00 C ATOM 802 CG LEU A 52 7.483 -5.619 -14.725 1.00 0.00 C ATOM 803 CD1 LEU A 52 8.181 -5.588 -13.396 1.00 0.00 C ATOM 804 CD2 LEU A 52 7.967 -4.427 -15.554 1.00 0.00 C ATOM 0 H LEU A 52 5.547 -6.205 -16.072 1.00 0.00 H new ATOM 0 HA LEU A 52 7.866 -5.925 -17.319 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.296 -7.763 -14.958 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.882 -7.140 -15.369 1.00 0.00 H new ATOM 0 HG LEU A 52 6.403 -5.555 -14.595 1.00 0.00 H new ATOM 0 HD11 LEU A 52 7.949 -4.654 -12.885 1.00 0.00 H new ATOM 0 HD12 LEU A 52 7.844 -6.428 -12.788 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.258 -5.660 -13.549 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.723 -3.500 -15.035 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.046 -4.493 -15.691 1.00 0.00 H new ATOM 0 HD23 LEU A 52 7.477 -4.438 -16.527 1.00 0.00 H new ATOM 816 N ALA A 53 7.564 -9.190 -17.232 1.00 0.00 N ATOM 817 CA ALA A 53 8.008 -10.363 -17.981 1.00 0.00 C ATOM 818 C ALA A 53 7.747 -10.148 -19.459 1.00 0.00 C ATOM 819 O ALA A 53 8.404 -10.739 -20.302 1.00 0.00 O ATOM 820 CB ALA A 53 7.288 -11.618 -17.517 1.00 0.00 C ATOM 0 H ALA A 53 7.039 -9.388 -16.380 1.00 0.00 H new ATOM 0 HA ALA A 53 9.075 -10.496 -17.805 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.640 -12.474 -18.093 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.492 -11.784 -16.459 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.215 -11.498 -17.665 1.00 0.00 H new ATOM 826 N ARG A 54 6.814 -9.263 -19.759 1.00 0.00 N ATOM 827 CA ARG A 54 6.511 -8.935 -21.143 1.00 0.00 C ATOM 828 C ARG A 54 7.301 -7.691 -21.511 1.00 0.00 C ATOM 829 O ARG A 54 8.039 -7.672 -22.470 1.00 0.00 O ATOM 830 CB ARG A 54 5.014 -8.699 -21.335 1.00 0.00 C ATOM 831 CG ARG A 54 4.232 -9.907 -20.806 1.00 0.00 C ATOM 832 CD ARG A 54 2.763 -9.519 -20.605 1.00 0.00 C ATOM 833 NE ARG A 54 2.449 -8.308 -21.367 1.00 0.00 N ATOM 834 CZ ARG A 54 1.827 -7.264 -20.808 1.00 0.00 C ATOM 835 NH1 ARG A 54 1.406 -7.327 -19.577 1.00 0.00 N ATOM 836 NH2 ARG A 54 1.617 -6.181 -21.498 1.00 0.00 N ATOM 0 H ARG A 54 6.255 -8.761 -19.069 1.00 0.00 H new ATOM 0 HA ARG A 54 6.790 -9.766 -21.791 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.707 -7.795 -20.808 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.792 -8.543 -22.391 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.307 -10.737 -21.508 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.661 -10.247 -19.864 1.00 0.00 H new ATOM 0 HD2 ARG A 54 2.117 -10.336 -20.925 1.00 0.00 H new ATOM 0 HD3 ARG A 54 2.565 -9.352 -19.546 1.00 0.00 H new ATOM 0 HE ARG A 54 2.712 -8.259 -22.351 1.00 0.00 H new ATOM 0 HH11 ARG A 54 1.550 -8.177 -19.032 1.00 0.00 H new ATOM 0 HH12 ARG A 54 0.933 -6.526 -19.158 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.927 -6.126 -22.468 1.00 0.00 H new ATOM 0 HH22 ARG A 54 1.142 -5.387 -21.069 1.00 0.00 H new ATOM 850 N PHE A 55 7.164 -6.673 -20.693 1.00 0.00 N ATOM 851 CA PHE A 55 7.872 -5.424 -20.867 1.00 0.00 C ATOM 852 C PHE A 55 9.369 -5.684 -21.001 1.00 0.00 C ATOM 853 O PHE A 55 10.101 -4.913 -21.616 1.00 0.00 O ATOM 854 CB PHE A 55 7.565 -4.567 -19.650 1.00 0.00 C ATOM 855 CG PHE A 55 8.745 -3.743 -19.238 1.00 0.00 C ATOM 856 CD1 PHE A 55 9.112 -2.646 -19.994 1.00 0.00 C ATOM 857 CD2 PHE A 55 9.445 -4.067 -18.084 1.00 0.00 C ATOM 858 CE1 PHE A 55 10.192 -1.857 -19.589 1.00 0.00 C ATOM 859 CE2 PHE A 55 10.522 -3.294 -17.674 1.00 0.00 C ATOM 860 CZ PHE A 55 10.901 -2.181 -18.428 1.00 0.00 C ATOM 0 H PHE A 55 6.551 -6.688 -19.878 1.00 0.00 H new ATOM 0 HA PHE A 55 7.556 -4.911 -21.775 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.723 -3.911 -19.871 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.262 -5.207 -18.822 1.00 0.00 H new ATOM 0 HD1 PHE A 55 8.567 -2.400 -20.893 1.00 0.00 H new ATOM 0 HD2 PHE A 55 9.149 -4.927 -17.501 1.00 0.00 H new ATOM 0 HE1 PHE A 55 10.480 -0.996 -20.174 1.00 0.00 H new ATOM 0 HE2 PHE A 55 11.064 -3.552 -16.776 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.738 -1.574 -18.116 1.00 0.00 H new ATOM 870 N LEU A 56 9.811 -6.776 -20.406 1.00 0.00 N ATOM 871 CA LEU A 56 11.215 -7.156 -20.442 1.00 0.00 C ATOM 872 C LEU A 56 11.592 -7.726 -21.801 1.00 0.00 C ATOM 873 O LEU A 56 12.515 -7.235 -22.454 1.00 0.00 O ATOM 874 CB LEU A 56 11.481 -8.221 -19.376 1.00 0.00 C ATOM 875 CG LEU A 56 11.698 -7.598 -18.000 1.00 0.00 C ATOM 876 CD1 LEU A 56 11.058 -6.219 -17.953 1.00 0.00 C ATOM 877 CD2 LEU A 56 11.050 -8.507 -16.958 1.00 0.00 C ATOM 0 H LEU A 56 9.215 -7.421 -19.888 1.00 0.00 H new ATOM 0 HA LEU A 56 11.813 -6.265 -20.253 1.00 0.00 H new ATOM 0 HB2 LEU A 56 10.639 -8.913 -19.334 1.00 0.00 H new ATOM 0 HB3 LEU A 56 12.359 -8.804 -19.655 1.00 0.00 H new ATOM 0 HG LEU A 56 12.764 -7.493 -17.797 1.00 0.00 H new ATOM 0 HD11 LEU A 56 11.215 -5.778 -16.969 1.00 0.00 H new ATOM 0 HD12 LEU A 56 11.511 -5.582 -18.713 1.00 0.00 H new ATOM 0 HD13 LEU A 56 9.989 -6.308 -18.144 1.00 0.00 H new ATOM 0 HD21 LEU A 56 11.193 -8.081 -15.965 1.00 0.00 H new ATOM 0 HD22 LEU A 56 9.984 -8.596 -17.165 1.00 0.00 H new ATOM 0 HD23 LEU A 56 11.511 -9.494 -16.999 1.00 0.00 H new ATOM 889 N GLU A 57 10.897 -8.780 -22.205 1.00 0.00 N ATOM 890 CA GLU A 57 11.190 -9.435 -23.477 1.00 0.00 C ATOM 891 C GLU A 57 10.231 -8.994 -24.568 1.00 0.00 C ATOM 892 O GLU A 57 10.333 -9.448 -25.712 1.00 0.00 O ATOM 893 CB GLU A 57 11.082 -10.960 -23.339 1.00 0.00 C ATOM 894 CG GLU A 57 10.463 -11.358 -21.986 1.00 0.00 C ATOM 895 CD GLU A 57 10.794 -12.808 -21.683 1.00 0.00 C ATOM 896 OE1 GLU A 57 10.233 -13.672 -22.335 1.00 0.00 O ATOM 897 OE2 GLU A 57 11.610 -13.039 -20.813 1.00 0.00 O ATOM 0 H GLU A 57 10.132 -9.199 -21.677 1.00 0.00 H new ATOM 0 HA GLU A 57 12.206 -9.149 -23.750 1.00 0.00 H new ATOM 0 HB2 GLU A 57 10.473 -11.358 -24.151 1.00 0.00 H new ATOM 0 HB3 GLU A 57 12.072 -11.407 -23.434 1.00 0.00 H new ATOM 0 HG2 GLU A 57 10.847 -10.714 -21.195 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.382 -11.219 -22.014 1.00 0.00 H new ATOM 904 N ASN A 58 9.271 -8.162 -24.217 1.00 0.00 N ATOM 905 CA ASN A 58 8.271 -7.737 -25.192 1.00 0.00 C ATOM 906 C ASN A 58 7.644 -6.379 -24.864 1.00 0.00 C ATOM 907 O ASN A 58 6.420 -6.227 -24.924 1.00 0.00 O ATOM 908 CB ASN A 58 7.173 -8.798 -25.238 1.00 0.00 C ATOM 909 CG ASN A 58 7.081 -9.394 -26.632 1.00 0.00 C ATOM 910 OD1 ASN A 58 5.989 -9.527 -27.186 1.00 0.00 O ATOM 911 ND2 ASN A 58 8.171 -9.764 -27.238 1.00 0.00 N ATOM 0 H ASN A 58 9.157 -7.769 -23.283 1.00 0.00 H new ATOM 0 HA ASN A 58 8.771 -7.625 -26.154 1.00 0.00 H new ATOM 0 HB2 ASN A 58 7.384 -9.583 -24.512 1.00 0.00 H new ATOM 0 HB3 ASN A 58 6.217 -8.355 -24.960 1.00 0.00 H new ATOM 0 HD21 ASN A 58 8.123 -10.165 -28.174 1.00 0.00 H new ATOM 0 HD22 ASN A 58 9.074 -9.653 -26.777 1.00 0.00 H new ATOM 918 N PRO A 59 8.435 -5.388 -24.555 1.00 0.00 N ATOM 919 CA PRO A 59 7.916 -4.020 -24.264 1.00 0.00 C ATOM 920 C PRO A 59 7.319 -3.388 -25.517 1.00 0.00 C ATOM 921 O PRO A 59 6.803 -4.088 -26.397 1.00 0.00 O ATOM 922 CB PRO A 59 9.158 -3.238 -23.804 1.00 0.00 C ATOM 923 CG PRO A 59 10.333 -4.000 -24.325 1.00 0.00 C ATOM 924 CD PRO A 59 9.894 -5.459 -24.433 1.00 0.00 C ATOM 0 HA PRO A 59 7.122 -4.026 -23.518 1.00 0.00 H new ATOM 0 HB2 PRO A 59 9.147 -2.221 -24.195 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.192 -3.161 -22.717 1.00 0.00 H new ATOM 0 HG2 PRO A 59 10.644 -3.616 -25.297 1.00 0.00 H new ATOM 0 HG3 PRO A 59 11.187 -3.901 -23.655 1.00 0.00 H new ATOM 0 HD2 PRO A 59 10.343 -5.947 -25.298 1.00 0.00 H new ATOM 0 HD3 PRO A 59 10.193 -6.031 -23.554 1.00 0.00 H new ATOM 932 N ALA A 60 7.414 -2.067 -25.608 1.00 0.00 N ATOM 933 CA ALA A 60 6.915 -1.352 -26.772 1.00 0.00 C ATOM 934 C ALA A 60 5.393 -1.350 -26.808 1.00 0.00 C ATOM 935 O ALA A 60 4.768 -0.288 -26.863 1.00 0.00 O ATOM 936 CB ALA A 60 7.470 -2.007 -28.040 1.00 0.00 C ATOM 0 H ALA A 60 7.831 -1.473 -24.892 1.00 0.00 H new ATOM 0 HA ALA A 60 7.247 -0.315 -26.714 1.00 0.00 H new ATOM 0 HB1 ALA A 60 7.099 -1.475 -28.916 1.00 0.00 H new ATOM 0 HB2 ALA A 60 8.559 -1.965 -28.024 1.00 0.00 H new ATOM 0 HB3 ALA A 60 7.147 -3.047 -28.083 1.00 0.00 H new ATOM 942 N ASP A 61 4.803 -2.535 -26.783 1.00 0.00 N ATOM 943 CA ASP A 61 3.352 -2.644 -26.819 1.00 0.00 C ATOM 944 C ASP A 61 2.788 -2.814 -25.416 1.00 0.00 C ATOM 945 O ASP A 61 3.526 -2.779 -24.433 1.00 0.00 O ATOM 946 CB ASP A 61 2.925 -3.825 -27.690 1.00 0.00 C ATOM 947 CG ASP A 61 1.609 -3.496 -28.373 1.00 0.00 C ATOM 948 OD1 ASP A 61 0.586 -3.600 -27.726 1.00 0.00 O ATOM 949 OD2 ASP A 61 1.639 -3.130 -29.531 1.00 0.00 O ATOM 0 H ASP A 61 5.299 -3.425 -26.738 1.00 0.00 H new ATOM 0 HA ASP A 61 2.957 -1.723 -27.248 1.00 0.00 H new ATOM 0 HB2 ASP A 61 3.691 -4.038 -28.435 1.00 0.00 H new ATOM 0 HB3 ASP A 61 2.817 -4.721 -27.079 1.00 0.00 H new ATOM 954 N LEU A 62 1.475 -2.991 -25.340 1.00 0.00 N ATOM 955 CA LEU A 62 0.800 -3.156 -24.060 1.00 0.00 C ATOM 956 C LEU A 62 0.148 -4.536 -23.977 1.00 0.00 C ATOM 957 O LEU A 62 0.832 -5.538 -23.750 1.00 0.00 O ATOM 958 CB LEU A 62 -0.255 -2.050 -23.894 1.00 0.00 C ATOM 959 CG LEU A 62 -0.861 -2.098 -22.487 1.00 0.00 C ATOM 960 CD1 LEU A 62 0.247 -1.952 -21.441 1.00 0.00 C ATOM 961 CD2 LEU A 62 -1.863 -0.952 -22.327 1.00 0.00 C ATOM 0 H LEU A 62 0.856 -3.024 -26.150 1.00 0.00 H new ATOM 0 HA LEU A 62 1.530 -3.077 -23.254 1.00 0.00 H new ATOM 0 HB2 LEU A 62 0.200 -1.075 -24.068 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -1.040 -2.173 -24.640 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.368 -3.053 -22.345 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.189 -1.987 -20.442 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.963 -2.766 -21.553 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.757 -0.999 -21.582 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.296 -0.984 -21.327 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.353 0.000 -22.471 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -2.655 -1.055 -23.068 1.00 0.00 H new ATOM 973 N ASP A 63 -1.170 -4.585 -24.158 1.00 0.00 N ATOM 974 CA ASP A 63 -1.894 -5.850 -24.094 1.00 0.00 C ATOM 975 C ASP A 63 -1.649 -6.662 -25.357 1.00 0.00 C ATOM 976 O ASP A 63 -1.249 -7.798 -25.236 1.00 0.00 O ATOM 977 CB ASP A 63 -3.401 -5.608 -23.931 1.00 0.00 C ATOM 978 CG ASP A 63 -3.654 -4.248 -23.292 1.00 0.00 C ATOM 979 OD1 ASP A 63 -3.674 -3.266 -24.014 1.00 0.00 O ATOM 980 OD2 ASP A 63 -3.818 -4.204 -22.090 1.00 0.00 O ATOM 0 H ASP A 63 -1.753 -3.770 -24.349 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.528 -6.403 -23.229 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -3.891 -5.657 -24.903 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -3.837 -6.394 -23.314 1.00 0.00 H new TER 985 ASP A 63