USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 333 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 8 THR OG1 : rot 91:sc= 1.23 USER MOD Single : A 9 SER OG : rot 180:sc=-0.00446 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.964 K(o=0.96,f=-5.1!) USER MOD Single : A 18 ASN : amide:sc= -0.0166 X(o=-0.017,f=0) USER MOD Single : A 19 TYR OH : rot -110:sc= -0.0647 USER MOD Single : A 21 ASN :FLIP amide:sc= -0.0332 F(o=-1.3,f=-0.033) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.0227 K(o=-0.023,f=-1.8!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= 0 X(o=0,f=-0.18) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00445 USER MOD Single : B 10 HIS : no HE2:sc= 0.527 K(o=0.53,f=-1.7!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 1.348 -0.907 -3.090 1.00 25.00 N ATOM 11 CA ILE A 2 0.920 -1.169 -4.451 1.00 25.00 C ATOM 12 C ILE A 2 0.859 -2.681 -4.778 1.00 25.00 C ATOM 13 O ILE A 2 0.051 -3.151 -5.557 1.00 25.00 O ATOM 14 CB ILE A 2 1.859 -0.423 -5.460 1.00 25.00 C ATOM 15 CG1 ILE A 2 1.239 -0.470 -6.852 1.00 25.00 C ATOM 16 CG2 ILE A 2 3.336 -1.021 -5.400 1.00 25.00 C ATOM 17 CD1 ILE A 2 1.997 0.414 -7.915 1.00 25.00 C ATOM 0 HA ILE A 2 -0.097 -0.788 -4.550 1.00 25.00 H new ATOM 0 HB ILE A 2 1.954 0.627 -5.184 1.00 25.00 H new ATOM 0 HG12 ILE A 2 1.223 -1.504 -7.198 1.00 25.00 H new ATOM 0 HG13 ILE A 2 0.203 -0.138 -6.790 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.973 -0.490 -6.108 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.736 -0.903 -4.393 1.00 25.00 H new ATOM 0 HG23 ILE A 2 3.311 -2.080 -5.658 1.00 25.00 H new ATOM 0 HD11 ILE A 2 1.498 0.330 -8.880 1.00 25.00 H new ATOM 0 HD12 ILE A 2 1.991 1.455 -7.593 1.00 25.00 H new ATOM 0 HD13 ILE A 2 3.027 0.069 -8.007 1.00 25.00 H new ATOM 29 N VAL A 3 1.698 -3.455 -4.105 1.00 25.00 N ATOM 30 CA VAL A 3 1.753 -4.894 -4.333 1.00 25.00 C ATOM 31 C VAL A 3 0.422 -5.556 -4.074 1.00 25.00 C ATOM 32 O VAL A 3 -0.105 -6.181 -4.977 1.00 25.00 O ATOM 33 CB VAL A 3 2.825 -5.600 -3.467 1.00 25.00 C ATOM 34 CG1 VAL A 3 3.191 -6.953 -4.128 1.00 25.00 C ATOM 35 CG2 VAL A 3 4.134 -4.720 -3.324 1.00 25.00 C ATOM 0 H VAL A 3 2.349 -3.113 -3.398 1.00 25.00 H new ATOM 0 HA VAL A 3 2.022 -5.003 -5.384 1.00 25.00 H new ATOM 0 HB VAL A 3 2.413 -5.754 -2.470 1.00 25.00 H new ATOM 0 HG11 VAL A 3 3.946 -7.459 -3.526 1.00 25.00 H new ATOM 0 HG12 VAL A 3 2.301 -7.578 -4.195 1.00 25.00 H new ATOM 0 HG13 VAL A 3 3.585 -6.774 -5.129 1.00 25.00 H new ATOM 0 HG21 VAL A 3 4.863 -5.249 -2.710 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.558 -4.535 -4.311 1.00 25.00 H new ATOM 0 HG23 VAL A 3 3.884 -3.770 -2.853 1.00 25.00 H new ATOM 45 N GLU A 4 -0.136 -5.436 -2.847 1.00 25.00 N ATOM 46 CA GLU A 4 -1.414 -6.094 -2.547 1.00 25.00 C ATOM 47 C GLU A 4 -2.585 -5.519 -3.355 1.00 25.00 C ATOM 48 O GLU A 4 -3.421 -6.283 -3.842 1.00 25.00 O ATOM 49 CB GLU A 4 -1.726 -6.000 -1.063 1.00 25.00 C ATOM 50 CG GLU A 4 -2.890 -6.826 -0.579 1.00 25.00 C ATOM 51 CD GLU A 4 -3.329 -6.413 0.824 1.00 25.00 C ATOM 52 OE1 GLU A 4 -2.449 -6.508 1.747 1.00 25.00 O ATOM 53 OE2 GLU A 4 -4.468 -5.883 0.961 1.00 25.00 O ATOM 0 H GLU A 4 0.268 -4.906 -2.075 1.00 25.00 H new ATOM 0 HA GLU A 4 -1.298 -7.138 -2.837 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.838 -6.298 -0.506 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -1.920 -4.956 -0.818 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -3.726 -6.716 -1.269 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -2.613 -7.880 -0.578 1.00 25.00 H new ATOM 60 N GLN A 5 -2.576 -4.229 -3.535 1.00 25.00 N ATOM 61 CA GLN A 5 -3.606 -3.530 -4.319 1.00 25.00 C ATOM 62 C GLN A 5 -3.642 -3.957 -5.759 1.00 25.00 C ATOM 63 O GLN A 5 -4.739 -4.106 -6.330 1.00 25.00 O ATOM 64 CB GLN A 5 -3.362 -2.059 -4.276 1.00 25.00 C ATOM 65 CG GLN A 5 -3.618 -1.490 -2.884 1.00 25.00 C ATOM 66 CD GLN A 5 -3.395 0.013 -2.799 1.00 25.00 C ATOM 67 OE1 GLN A 5 -3.198 0.697 -3.769 1.00 25.00 O ATOM 68 NE2 GLN A 5 -3.484 0.528 -1.622 1.00 25.00 N ATOM 0 H GLN A 5 -1.861 -3.613 -3.149 1.00 25.00 H new ATOM 0 HA GLN A 5 -4.563 -3.789 -3.867 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -2.334 -1.851 -4.572 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -4.008 -1.561 -4.998 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -4.643 -1.716 -2.589 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -2.964 -1.989 -2.169 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -3.651 -0.072 -0.814 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -3.387 1.536 -1.498 1.00 25.00 H new ATOM 77 N CYS A 6 -2.477 -4.180 -6.361 1.00 25.00 N ATOM 78 CA CYS A 6 -2.450 -4.653 -7.738 1.00 25.00 C ATOM 79 C CYS A 6 -2.797 -6.166 -7.818 1.00 25.00 C ATOM 80 O CYS A 6 -3.531 -6.607 -8.674 1.00 25.00 O ATOM 81 CB CYS A 6 -1.055 -4.374 -8.366 1.00 25.00 C ATOM 82 SG CYS A 6 -0.977 -4.760 -10.123 1.00 25.00 S ATOM 0 H CYS A 6 -1.563 -4.045 -5.930 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.207 -4.111 -8.305 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -0.802 -3.324 -8.220 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -0.303 -4.960 -7.838 1.00 25.00 H new ATOM 87 N CYS A 7 -2.223 -6.952 -6.901 1.00 25.00 N ATOM 88 CA CYS A 7 -2.471 -8.404 -6.799 1.00 25.00 C ATOM 89 C CYS A 7 -3.988 -8.745 -6.691 1.00 25.00 C ATOM 90 O CYS A 7 -4.540 -9.550 -7.515 1.00 25.00 O ATOM 91 CB CYS A 7 -1.758 -8.961 -5.594 1.00 25.00 C ATOM 92 SG CYS A 7 -0.062 -9.501 -5.927 1.00 25.00 S ATOM 0 H CYS A 7 -1.568 -6.602 -6.202 1.00 25.00 H new ATOM 0 HA CYS A 7 -2.091 -8.856 -7.715 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -1.740 -8.202 -4.812 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -2.328 -9.805 -5.205 1.00 25.00 H new ATOM 97 N THR A 8 -4.570 -8.272 -5.618 1.00 25.00 N ATOM 98 CA THR A 8 -5.924 -8.608 -5.229 1.00 25.00 C ATOM 99 C THR A 8 -6.926 -7.792 -6.041 1.00 25.00 C ATOM 100 O THR A 8 -7.981 -7.400 -5.536 1.00 25.00 O ATOM 101 CB THR A 8 -6.128 -8.362 -3.719 1.00 25.00 C ATOM 102 OG1 THR A 8 -4.853 -8.374 -3.111 1.00 25.00 O ATOM 103 CG2 THR A 8 -6.911 -9.467 -3.055 1.00 25.00 C ATOM 0 H THR A 8 -4.109 -7.629 -4.974 1.00 25.00 H new ATOM 0 HA THR A 8 -6.091 -9.666 -5.432 1.00 25.00 H new ATOM 0 HB THR A 8 -6.667 -7.421 -3.606 1.00 25.00 H new ATOM 0 HG1 THR A 8 -4.493 -7.463 -3.089 1.00 25.00 H new ATOM 0 HG21 THR A 8 -7.026 -9.245 -1.994 1.00 25.00 H new ATOM 0 HG22 THR A 8 -7.895 -9.545 -3.518 1.00 25.00 H new ATOM 0 HG23 THR A 8 -6.379 -10.411 -3.172 1.00 25.00 H new ATOM 111 N SER A 9 -6.600 -7.508 -7.304 1.00 25.00 N ATOM 112 CA SER A 9 -7.504 -6.768 -8.146 1.00 25.00 C ATOM 113 C SER A 9 -7.332 -7.180 -9.610 1.00 25.00 C ATOM 114 O SER A 9 -6.313 -7.749 -10.044 1.00 25.00 O ATOM 115 CB SER A 9 -7.257 -5.268 -7.942 1.00 25.00 C ATOM 116 OG SER A 9 -8.141 -4.440 -8.669 1.00 25.00 O ATOM 0 H SER A 9 -5.724 -7.781 -7.750 1.00 25.00 H new ATOM 0 HA SER A 9 -8.535 -6.991 -7.873 1.00 25.00 H new ATOM 0 HB2 SER A 9 -7.347 -5.036 -6.881 1.00 25.00 H new ATOM 0 HB3 SER A 9 -6.233 -5.035 -8.234 1.00 25.00 H new ATOM 0 HG SER A 9 -7.929 -3.500 -8.492 1.00 25.00 H new ATOM 122 N ILE A 10 -8.271 -6.767 -10.451 1.00 25.00 N ATOM 123 CA ILE A 10 -8.069 -6.763 -11.887 1.00 25.00 C ATOM 124 C ILE A 10 -7.220 -5.504 -12.155 1.00 25.00 C ATOM 125 O ILE A 10 -7.716 -4.428 -12.424 1.00 25.00 O ATOM 126 CB ILE A 10 -9.439 -6.690 -12.649 1.00 25.00 C ATOM 127 CG1 ILE A 10 -10.419 -7.797 -12.184 1.00 25.00 C ATOM 128 CG2 ILE A 10 -9.177 -6.762 -14.201 1.00 25.00 C ATOM 129 CD1 ILE A 10 -9.977 -9.248 -12.523 1.00 25.00 C ATOM 0 H ILE A 10 -9.187 -6.428 -10.156 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.581 -7.673 -12.237 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.918 -5.740 -12.414 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -10.550 -7.716 -11.105 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -11.393 -7.614 -12.638 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -10.127 -6.712 -14.733 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -8.547 -5.925 -14.503 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -8.675 -7.699 -14.442 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -10.726 -9.951 -12.158 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -9.875 -9.354 -13.603 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -9.020 -9.458 -12.046 1.00 25.00 H new ATOM 141 N CYS A 11 -5.938 -5.645 -11.959 1.00 25.00 N ATOM 142 CA CYS A 11 -4.967 -4.546 -12.053 1.00 25.00 C ATOM 143 C CYS A 11 -4.864 -4.042 -13.518 1.00 25.00 C ATOM 144 O CYS A 11 -4.762 -4.820 -14.501 1.00 25.00 O ATOM 145 CB CYS A 11 -3.615 -4.988 -11.602 1.00 25.00 C ATOM 146 SG CYS A 11 -2.450 -3.705 -11.020 1.00 25.00 S ATOM 0 H CYS A 11 -5.511 -6.541 -11.723 1.00 25.00 H new ATOM 0 HA CYS A 11 -5.316 -3.741 -11.407 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -3.750 -5.709 -10.796 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.143 -5.519 -12.429 1.00 25.00 H new ATOM 151 N SER A 12 -4.914 -2.725 -13.665 1.00 25.00 N ATOM 152 CA SER A 12 -4.986 -2.159 -14.988 1.00 25.00 C ATOM 153 C SER A 12 -3.667 -2.277 -15.738 1.00 25.00 C ATOM 154 O SER A 12 -2.589 -2.486 -15.127 1.00 25.00 O ATOM 155 CB SER A 12 -5.388 -0.711 -14.896 1.00 25.00 C ATOM 156 OG SER A 12 -6.664 -0.604 -14.293 1.00 25.00 O ATOM 0 H SER A 12 -4.906 -2.050 -12.900 1.00 25.00 H new ATOM 0 HA SER A 12 -5.732 -2.724 -15.547 1.00 25.00 H new ATOM 0 HB2 SER A 12 -4.653 -0.157 -14.313 1.00 25.00 H new ATOM 0 HB3 SER A 12 -5.407 -0.266 -15.891 1.00 25.00 H new ATOM 0 HG SER A 12 -6.920 0.340 -14.234 1.00 25.00 H new ATOM 162 N LEU A 13 -3.728 -2.090 -17.047 1.00 25.00 N ATOM 163 CA LEU A 13 -2.513 -2.170 -17.861 1.00 25.00 C ATOM 164 C LEU A 13 -1.439 -1.151 -17.438 1.00 25.00 C ATOM 165 O LEU A 13 -0.310 -1.475 -17.155 1.00 25.00 O ATOM 166 CB LEU A 13 -2.845 -1.966 -19.303 1.00 25.00 C ATOM 167 CG LEU A 13 -1.645 -2.144 -20.213 1.00 25.00 C ATOM 168 CD1 LEU A 13 -1.885 -3.366 -21.073 1.00 25.00 C ATOM 169 CD2 LEU A 13 -1.419 -0.925 -21.080 1.00 25.00 C ATOM 0 H LEU A 13 -4.583 -1.886 -17.565 1.00 25.00 H new ATOM 0 HA LEU A 13 -2.099 -3.166 -17.703 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -3.624 -2.670 -19.595 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -3.253 -0.964 -19.439 1.00 25.00 H new ATOM 0 HG LEU A 13 -0.748 -2.274 -19.607 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -1.034 -3.516 -21.738 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -2.006 -4.242 -20.435 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -2.788 -3.222 -21.666 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -0.551 -1.089 -21.719 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -2.298 -0.751 -21.700 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -1.244 -0.055 -20.447 1.00 25.00 H new ATOM 181 N TYR A 14 -1.822 0.118 -17.261 1.00 25.00 N ATOM 182 CA TYR A 14 -0.860 1.162 -16.900 1.00 25.00 C ATOM 183 C TYR A 14 -0.373 1.026 -15.461 1.00 25.00 C ATOM 184 O TYR A 14 0.748 1.393 -15.135 1.00 25.00 O ATOM 185 CB TYR A 14 -1.503 2.534 -17.169 1.00 25.00 C ATOM 186 CG TYR A 14 -2.625 2.843 -16.229 1.00 25.00 C ATOM 187 CD1 TYR A 14 -3.924 2.322 -16.422 1.00 25.00 C ATOM 188 CD2 TYR A 14 -2.441 3.687 -15.118 1.00 25.00 C ATOM 189 CE1 TYR A 14 -4.990 2.601 -15.561 1.00 25.00 C ATOM 190 CE2 TYR A 14 -3.525 3.963 -14.186 1.00 25.00 C ATOM 191 CZ TYR A 14 -4.753 3.434 -14.439 1.00 25.00 C ATOM 192 OH TYR A 14 -5.819 3.653 -13.630 1.00 25.00 O ATOM 0 H TYR A 14 -2.783 0.444 -17.361 1.00 25.00 H new ATOM 0 HA TYR A 14 0.032 1.056 -17.517 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -0.742 3.309 -17.086 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -1.875 2.561 -18.193 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -4.102 1.680 -17.272 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -1.475 4.140 -14.953 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -5.972 2.191 -15.747 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -3.358 4.575 -13.312 1.00 25.00 H new ATOM 0 HH TYR A 14 -5.553 4.236 -12.889 1.00 25.00 H new ATOM 202 N GLN A 15 -1.203 0.421 -14.618 1.00 25.00 N ATOM 203 CA GLN A 15 -0.816 0.174 -13.212 1.00 25.00 C ATOM 204 C GLN A 15 0.304 -0.867 -13.188 1.00 25.00 C ATOM 205 O GLN A 15 1.269 -0.732 -12.466 1.00 25.00 O ATOM 206 CB GLN A 15 -2.065 -0.370 -12.439 1.00 25.00 C ATOM 207 CG GLN A 15 -3.156 0.711 -12.254 1.00 25.00 C ATOM 208 CD GLN A 15 -4.344 0.264 -11.427 1.00 25.00 C ATOM 209 OE1 GLN A 15 -4.841 -0.829 -11.568 1.00 25.00 O ATOM 210 NE2 GLN A 15 -4.835 1.161 -10.601 1.00 25.00 N ATOM 0 H GLN A 15 -2.136 0.093 -14.867 1.00 25.00 H new ATOM 0 HA GLN A 15 -0.467 1.093 -12.741 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -2.484 -1.218 -12.981 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -1.753 -0.739 -11.462 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -2.708 1.585 -11.782 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -3.510 1.025 -13.236 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -4.385 2.072 -10.511 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -5.666 0.946 -10.050 1.00 25.00 H new ATOM 219 N LEU A 16 0.183 -1.878 -14.040 1.00 25.00 N ATOM 220 CA LEU A 16 1.238 -2.877 -14.208 1.00 25.00 C ATOM 221 C LEU A 16 2.511 -2.259 -14.772 1.00 25.00 C ATOM 222 O LEU A 16 3.605 -2.515 -14.255 1.00 25.00 O ATOM 223 CB LEU A 16 0.720 -3.962 -15.188 1.00 25.00 C ATOM 224 CG LEU A 16 -0.045 -5.134 -14.572 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.984 -5.782 -15.608 1.00 25.00 C ATOM 226 CD2 LEU A 16 0.863 -6.157 -13.954 1.00 25.00 C ATOM 0 H LEU A 16 -0.637 -2.030 -14.628 1.00 25.00 H new ATOM 0 HA LEU A 16 1.479 -3.304 -13.235 1.00 25.00 H new ATOM 0 HB2 LEU A 16 0.072 -3.479 -15.919 1.00 25.00 H new ATOM 0 HB3 LEU A 16 1.574 -4.362 -15.735 1.00 25.00 H new ATOM 0 HG LEU A 16 -0.650 -4.725 -13.763 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -1.517 -6.613 -15.146 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -1.702 -5.042 -15.961 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.398 -6.150 -16.450 1.00 25.00 H new ATOM 0 HD21 LEU A 16 0.266 -6.966 -13.532 1.00 25.00 H new ATOM 0 HD22 LEU A 16 1.531 -6.558 -14.716 1.00 25.00 H new ATOM 0 HD23 LEU A 16 1.452 -5.691 -13.164 1.00 25.00 H new ATOM 238 N GLU A 17 2.392 -1.433 -15.807 1.00 25.00 N ATOM 239 CA GLU A 17 3.599 -0.870 -16.468 1.00 25.00 C ATOM 240 C GLU A 17 4.345 0.072 -15.571 1.00 25.00 C ATOM 241 O GLU A 17 5.534 0.207 -15.635 1.00 25.00 O ATOM 242 CB GLU A 17 3.243 -0.202 -17.820 1.00 25.00 C ATOM 243 CG GLU A 17 3.213 1.301 -17.901 1.00 25.00 C ATOM 244 CD GLU A 17 4.597 1.943 -17.994 1.00 25.00 C ATOM 245 OE1 GLU A 17 5.479 1.369 -18.656 1.00 25.00 O ATOM 246 OE2 GLU A 17 4.680 3.123 -17.567 1.00 25.00 O ATOM 0 H GLU A 17 1.503 -1.135 -16.209 1.00 25.00 H new ATOM 0 HA GLU A 17 4.267 -1.706 -16.677 1.00 25.00 H new ATOM 0 HB2 GLU A 17 3.957 -0.558 -18.562 1.00 25.00 H new ATOM 0 HB3 GLU A 17 2.261 -0.568 -18.121 1.00 25.00 H new ATOM 0 HG2 GLU A 17 2.627 1.597 -18.771 1.00 25.00 H new ATOM 0 HG3 GLU A 17 2.700 1.692 -17.023 1.00 25.00 H new ATOM 253 N ASN A 18 3.623 0.637 -14.630 1.00 25.00 N ATOM 254 CA ASN A 18 4.213 1.532 -13.615 1.00 25.00 C ATOM 255 C ASN A 18 5.307 0.868 -12.799 1.00 25.00 C ATOM 256 O ASN A 18 6.130 1.544 -12.155 1.00 25.00 O ATOM 257 CB ASN A 18 3.096 1.964 -12.601 1.00 25.00 C ATOM 258 CG ASN A 18 3.062 3.450 -12.377 1.00 25.00 C ATOM 259 OD1 ASN A 18 4.013 4.056 -11.912 1.00 25.00 O ATOM 260 ND2 ASN A 18 1.930 4.020 -12.587 1.00 25.00 N ATOM 0 H ASN A 18 2.617 0.502 -14.532 1.00 25.00 H new ATOM 0 HA ASN A 18 4.641 2.374 -14.159 1.00 25.00 H new ATOM 0 HB2 ASN A 18 2.126 1.634 -12.973 1.00 25.00 H new ATOM 0 HB3 ASN A 18 3.261 1.460 -11.648 1.00 25.00 H new ATOM 0 HD21 ASN A 18 1.807 5.008 -12.364 1.00 25.00 H new ATOM 0 HD22 ASN A 18 1.154 3.485 -12.977 1.00 25.00 H new ATOM 267 N TYR A 19 5.262 -0.459 -12.732 1.00 25.00 N ATOM 268 CA TYR A 19 6.246 -1.231 -11.987 1.00 25.00 C ATOM 269 C TYR A 19 7.493 -1.323 -12.800 1.00 25.00 C ATOM 270 O TYR A 19 8.595 -1.468 -12.275 1.00 25.00 O ATOM 271 CB TYR A 19 5.794 -2.694 -11.810 1.00 25.00 C ATOM 272 CG TYR A 19 4.845 -2.945 -10.706 1.00 25.00 C ATOM 273 CD1 TYR A 19 5.295 -2.946 -9.352 1.00 25.00 C ATOM 274 CD2 TYR A 19 3.491 -3.169 -10.966 1.00 25.00 C ATOM 275 CE1 TYR A 19 4.383 -3.264 -8.279 1.00 25.00 C ATOM 276 CE2 TYR A 19 2.586 -3.504 -9.901 1.00 25.00 C ATOM 277 CZ TYR A 19 3.059 -3.525 -8.581 1.00 25.00 C ATOM 278 OH TYR A 19 2.224 -3.815 -7.567 1.00 25.00 O ATOM 0 H TYR A 19 4.547 -1.025 -13.190 1.00 25.00 H new ATOM 0 HA TYR A 19 6.382 -0.740 -11.024 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.336 -3.028 -12.741 1.00 25.00 H new ATOM 0 HB3 TYR A 19 6.678 -3.311 -11.651 1.00 25.00 H new ATOM 0 HD1 TYR A 19 6.324 -2.707 -9.128 1.00 25.00 H new ATOM 0 HD2 TYR A 19 3.121 -3.090 -11.977 1.00 25.00 H new ATOM 0 HE1 TYR A 19 4.729 -3.298 -7.257 1.00 25.00 H new ATOM 0 HE2 TYR A 19 1.553 -3.737 -10.115 1.00 25.00 H new ATOM 0 HH TYR A 19 1.968 -4.760 -7.614 1.00 25.00 H new ATOM 288 N CYS A 20 7.329 -1.325 -14.108 1.00 25.00 N ATOM 289 CA CYS A 20 8.434 -1.478 -15.064 1.00 25.00 C ATOM 290 C CYS A 20 9.179 -0.140 -15.268 1.00 25.00 C ATOM 291 O CYS A 20 8.665 0.954 -15.064 1.00 25.00 O ATOM 292 CB CYS A 20 7.880 -2.002 -16.404 1.00 25.00 C ATOM 293 SG CYS A 20 7.137 -3.675 -16.262 1.00 25.00 S ATOM 0 H CYS A 20 6.417 -1.220 -14.553 1.00 25.00 H new ATOM 0 HA CYS A 20 9.151 -2.196 -14.665 1.00 25.00 H new ATOM 0 HB2 CYS A 20 7.129 -1.306 -16.778 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.684 -2.028 -17.139 1.00 25.00 H new ATOM 298 N ASN A 21 10.418 -0.316 -15.687 1.00 25.00 N ATOM 299 CA ASN A 21 11.330 0.760 -16.015 1.00 25.00 C ATOM 300 C ASN A 21 11.604 0.592 -17.529 1.00 25.00 C ATOM 301 O ASN A 21 11.351 -0.571 -17.970 1.00 25.00 O ATOM 302 CB ASN A 21 12.655 0.703 -15.163 1.00 25.00 C ATOM 303 CG ASN A 21 13.341 -0.672 -15.112 1.00 25.00 C ATOM 304 OD1 ASN A 21 13.704 -1.211 -16.270 1.00 25.00 O flip ATOM 305 ND2 ASN A 21 13.591 -1.203 -14.024 1.00 25.00 N flip ATOM 306 OXT ASN A 21 12.161 1.514 -18.194 1.00 25.00 O ATOM 0 H ASN A 21 10.829 -1.241 -15.812 1.00 25.00 H new ATOM 0 HA ASN A 21 10.904 1.736 -15.783 1.00 25.00 H new ATOM 0 HB2 ASN A 21 13.360 1.428 -15.568 1.00 25.00 H new ATOM 0 HB3 ASN A 21 12.427 1.015 -14.144 1.00 25.00 H new ATOM 0 HD21 ASN A 21 13.294 -0.755 -13.157 1.00 25.00 H new ATOM 0 HD22 ASN A 21 14.095 -2.089 -13.993 1.00 25.00 H new ATOM 314 N PHE B 1 -2.070 -8.598 -22.581 1.00 25.00 N ATOM 315 CA PHE B 1 -2.361 -8.757 -21.150 1.00 25.00 C ATOM 316 C PHE B 1 -3.729 -9.454 -20.915 1.00 25.00 C ATOM 317 O PHE B 1 -3.709 -10.611 -20.490 1.00 25.00 O ATOM 318 CB PHE B 1 -2.388 -7.409 -20.480 1.00 25.00 C ATOM 319 CG PHE B 1 -2.861 -7.493 -19.022 1.00 25.00 C ATOM 320 CD1 PHE B 1 -2.282 -8.426 -18.123 1.00 25.00 C ATOM 321 CD2 PHE B 1 -3.866 -6.595 -18.538 1.00 25.00 C ATOM 322 CE1 PHE B 1 -2.704 -8.485 -16.821 1.00 25.00 C ATOM 323 CE2 PHE B 1 -4.296 -6.671 -17.221 1.00 25.00 C ATOM 324 CZ PHE B 1 -3.729 -7.598 -16.360 1.00 25.00 C ATOM 0 H1 PHE B 1 -1.149 -8.129 -22.698 1.00 25.00 H new ATOM 0 H2 PHE B 1 -2.043 -9.533 -23.036 1.00 25.00 H new ATOM 0 H3 PHE B 1 -2.812 -8.019 -23.024 1.00 25.00 H new ATOM 0 HA PHE B 1 -1.574 -9.380 -20.726 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -1.391 -6.970 -20.512 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -3.047 -6.742 -21.036 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -1.505 -9.093 -18.467 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -4.291 -5.856 -19.201 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -2.264 -9.200 -16.142 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -5.072 -6.008 -16.867 1.00 25.00 H new ATOM 0 HZ PHE B 1 -4.063 -7.651 -15.334 1.00 25.00 H new ATOM 336 N VAL B 2 -4.831 -8.747 -21.199 1.00 25.00 N ATOM 337 CA VAL B 2 -6.217 -9.206 -20.946 1.00 25.00 C ATOM 338 C VAL B 2 -6.506 -9.313 -19.431 1.00 25.00 C ATOM 339 O VAL B 2 -5.683 -9.772 -18.630 1.00 25.00 O ATOM 340 CB VAL B 2 -6.552 -10.566 -21.695 1.00 25.00 C ATOM 341 CG1 VAL B 2 -8.056 -10.814 -21.650 1.00 25.00 C ATOM 342 CG2 VAL B 2 -6.107 -10.482 -23.198 1.00 25.00 C ATOM 0 H VAL B 2 -4.790 -7.819 -21.620 1.00 25.00 H new ATOM 0 HA VAL B 2 -6.880 -8.447 -21.362 1.00 25.00 H new ATOM 0 HB VAL B 2 -6.018 -11.377 -21.200 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -8.286 -11.747 -22.164 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -8.383 -10.881 -20.612 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -8.575 -9.991 -22.142 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -6.342 -11.420 -23.700 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -6.636 -9.665 -23.689 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -5.033 -10.302 -23.250 1.00 25.00 H new ATOM 352 N ASN B 3 -7.685 -8.814 -19.079 1.00 25.00 N ATOM 353 CA ASN B 3 -8.045 -8.596 -17.677 1.00 25.00 C ATOM 354 C ASN B 3 -8.131 -9.888 -16.886 1.00 25.00 C ATOM 355 O ASN B 3 -8.849 -10.799 -17.292 1.00 25.00 O ATOM 356 CB ASN B 3 -9.419 -7.927 -17.572 1.00 25.00 C ATOM 357 CG ASN B 3 -9.374 -6.487 -17.925 1.00 25.00 C ATOM 358 OD1 ASN B 3 -8.534 -6.069 -18.720 1.00 25.00 O ATOM 359 ND2 ASN B 3 -10.280 -5.693 -17.349 1.00 25.00 N ATOM 0 H ASN B 3 -8.412 -8.551 -19.745 1.00 25.00 H new ATOM 0 HA ASN B 3 -7.255 -7.967 -17.266 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -10.121 -8.438 -18.231 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -9.798 -8.038 -16.556 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -10.294 -4.696 -17.563 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -10.958 -6.084 -16.695 1.00 25.00 H new ATOM 366 N GLN B 4 -7.416 -9.960 -15.756 1.00 25.00 N ATOM 367 CA GLN B 4 -7.411 -11.155 -14.890 1.00 25.00 C ATOM 368 C GLN B 4 -6.872 -10.743 -13.470 1.00 25.00 C ATOM 369 O GLN B 4 -6.271 -9.670 -13.311 1.00 25.00 O ATOM 370 CB GLN B 4 -6.513 -12.242 -15.500 1.00 25.00 C ATOM 371 CG GLN B 4 -5.064 -11.802 -15.742 1.00 25.00 C ATOM 372 CD GLN B 4 -4.260 -12.841 -16.529 1.00 25.00 C ATOM 373 OE1 GLN B 4 -4.189 -13.994 -16.145 1.00 25.00 O ATOM 374 NE2 GLN B 4 -3.635 -12.426 -17.604 1.00 25.00 N ATOM 0 H GLN B 4 -6.828 -9.200 -15.415 1.00 25.00 H new ATOM 0 HA GLN B 4 -8.422 -11.553 -14.801 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -6.511 -13.109 -14.839 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -6.945 -12.564 -16.447 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -5.060 -10.857 -16.285 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -4.578 -11.621 -14.783 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -3.716 -11.453 -17.897 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -3.067 -13.077 -18.147 1.00 25.00 H new ATOM 383 N HIS B 5 -7.089 -11.616 -12.456 1.00 25.00 N ATOM 384 CA HIS B 5 -6.601 -11.357 -11.119 1.00 25.00 C ATOM 385 C HIS B 5 -5.151 -11.855 -11.101 1.00 25.00 C ATOM 386 O HIS B 5 -4.785 -12.739 -11.909 1.00 25.00 O ATOM 387 CB HIS B 5 -7.414 -12.095 -10.034 1.00 25.00 C ATOM 388 CG HIS B 5 -8.283 -11.167 -9.258 1.00 25.00 C ATOM 389 ND1 HIS B 5 -9.549 -10.811 -9.634 1.00 25.00 N ATOM 390 CD2 HIS B 5 -8.054 -10.503 -8.086 1.00 25.00 C ATOM 391 CE1 HIS B 5 -10.003 -9.919 -8.759 1.00 25.00 C ATOM 392 NE2 HIS B 5 -9.155 -9.717 -7.782 1.00 25.00 N ATOM 0 H HIS B 5 -7.598 -12.494 -12.558 1.00 25.00 H new ATOM 0 HA HIS B 5 -6.689 -10.295 -10.892 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -8.031 -12.862 -10.502 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -6.732 -12.606 -9.355 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -7.156 -10.579 -7.490 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -10.957 -9.421 -8.844 1.00 25.00 H new ATOM 0 HE2 HIS B 5 -9.278 -9.111 -6.971 1.00 25.00 H new ATOM 400 N LEU B 6 -4.335 -11.195 -10.276 1.00 25.00 N ATOM 401 CA LEU B 6 -2.906 -11.392 -10.297 1.00 25.00 C ATOM 402 C LEU B 6 -2.383 -12.051 -9.025 1.00 25.00 C ATOM 403 O LEU B 6 -3.066 -12.823 -8.404 1.00 25.00 O ATOM 404 CB LEU B 6 -2.208 -10.030 -10.512 1.00 25.00 C ATOM 405 CG LEU B 6 -2.649 -9.219 -11.737 1.00 25.00 C ATOM 406 CD1 LEU B 6 -1.760 -8.028 -11.845 1.00 25.00 C ATOM 407 CD2 LEU B 6 -2.510 -10.025 -13.030 1.00 25.00 C ATOM 0 H LEU B 6 -4.655 -10.517 -9.584 1.00 25.00 H new ATOM 0 HA LEU B 6 -2.679 -12.071 -11.119 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -2.370 -9.420 -9.623 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -1.135 -10.205 -10.587 1.00 25.00 H new ATOM 0 HG LEU B 6 -3.696 -8.944 -11.609 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -2.053 -7.433 -12.710 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -1.849 -7.424 -10.942 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -0.727 -8.355 -11.962 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -2.832 -9.416 -13.875 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -1.468 -10.315 -13.168 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -3.130 -10.919 -12.970 1.00 25.00 H new ATOM 419 N CYS B 7 -1.095 -11.758 -8.748 1.00 25.00 N ATOM 420 CA CYS B 7 -0.275 -12.465 -7.793 1.00 25.00 C ATOM 421 C CYS B 7 -0.001 -13.923 -8.307 1.00 25.00 C ATOM 422 O CYS B 7 -0.627 -14.363 -9.290 1.00 25.00 O ATOM 423 CB CYS B 7 -0.881 -12.454 -6.375 1.00 25.00 C ATOM 424 SG CYS B 7 0.054 -11.419 -5.172 1.00 25.00 S ATOM 0 H CYS B 7 -0.599 -10.995 -9.208 1.00 25.00 H new ATOM 0 HA CYS B 7 0.678 -11.942 -7.709 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -1.907 -12.090 -6.432 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -0.926 -13.477 -6.002 1.00 25.00 H new ATOM 429 N GLY B 8 0.961 -14.624 -7.714 1.00 25.00 N ATOM 430 CA GLY B 8 1.305 -15.933 -8.220 1.00 25.00 C ATOM 431 C GLY B 8 1.911 -15.845 -9.606 1.00 25.00 C ATOM 432 O GLY B 8 2.504 -14.819 -9.962 1.00 25.00 O ATOM 0 H GLY B 8 1.499 -14.312 -6.905 1.00 25.00 H new ATOM 0 HA2 GLY B 8 2.010 -16.414 -7.542 1.00 25.00 H new ATOM 0 HA3 GLY B 8 0.414 -16.560 -8.249 1.00 25.00 H new ATOM 436 N SER B 9 1.718 -16.873 -10.401 1.00 25.00 N ATOM 437 CA SER B 9 2.194 -16.832 -11.794 1.00 25.00 C ATOM 438 C SER B 9 1.507 -15.751 -12.627 1.00 25.00 C ATOM 439 O SER B 9 2.077 -15.288 -13.616 1.00 25.00 O ATOM 440 CB SER B 9 1.963 -18.201 -12.426 1.00 25.00 C ATOM 441 OG SER B 9 2.450 -19.182 -11.547 1.00 25.00 O ATOM 0 H SER B 9 1.247 -17.736 -10.130 1.00 25.00 H new ATOM 0 HA SER B 9 3.255 -16.582 -11.778 1.00 25.00 H new ATOM 0 HB2 SER B 9 0.901 -18.356 -12.617 1.00 25.00 H new ATOM 0 HB3 SER B 9 2.473 -18.266 -13.387 1.00 25.00 H new ATOM 0 HG SER B 9 2.308 -20.070 -11.937 1.00 25.00 H new ATOM 447 N HIS B 10 0.288 -15.372 -12.287 1.00 25.00 N ATOM 448 CA HIS B 10 -0.451 -14.365 -13.124 1.00 25.00 C ATOM 449 C HIS B 10 0.225 -13.007 -13.051 1.00 25.00 C ATOM 450 O HIS B 10 0.279 -12.325 -14.042 1.00 25.00 O ATOM 451 CB HIS B 10 -1.893 -14.236 -12.747 1.00 25.00 C ATOM 452 CG HIS B 10 -2.730 -15.443 -12.984 1.00 25.00 C ATOM 453 ND1 HIS B 10 -4.071 -15.462 -12.720 1.00 25.00 N ATOM 454 CD2 HIS B 10 -2.479 -16.650 -13.531 1.00 25.00 C ATOM 455 CE1 HIS B 10 -4.536 -16.660 -13.036 1.00 25.00 C ATOM 456 NE2 HIS B 10 -3.606 -17.416 -13.538 1.00 25.00 N ATOM 0 H HIS B 10 -0.221 -15.715 -11.472 1.00 25.00 H new ATOM 0 HA HIS B 10 -0.418 -14.736 -14.148 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -1.952 -13.977 -11.690 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -2.322 -13.403 -13.304 1.00 25.00 H new ATOM 0 HD1 HIS B 10 -4.618 -14.687 -12.345 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -1.518 -16.966 -13.911 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -5.561 -16.971 -12.894 1.00 25.00 H new ATOM 464 N LEU B 11 0.797 -12.645 -11.903 1.00 25.00 N ATOM 465 CA LEU B 11 1.520 -11.364 -11.820 1.00 25.00 C ATOM 466 C LEU B 11 2.746 -11.407 -12.743 1.00 25.00 C ATOM 467 O LEU B 11 3.092 -10.414 -13.400 1.00 25.00 O ATOM 468 CB LEU B 11 2.033 -11.118 -10.424 1.00 25.00 C ATOM 469 CG LEU B 11 2.758 -9.796 -10.162 1.00 25.00 C ATOM 470 CD1 LEU B 11 1.843 -8.595 -10.506 1.00 25.00 C ATOM 471 CD2 LEU B 11 3.236 -9.710 -8.705 1.00 25.00 C ATOM 0 H LEU B 11 0.780 -13.193 -11.043 1.00 25.00 H new ATOM 0 HA LEU B 11 0.824 -10.576 -12.108 1.00 25.00 H new ATOM 0 HB2 LEU B 11 1.187 -11.180 -9.739 1.00 25.00 H new ATOM 0 HB3 LEU B 11 2.712 -11.931 -10.167 1.00 25.00 H new ATOM 0 HG LEU B 11 3.635 -9.758 -10.808 1.00 25.00 H new ATOM 0 HD11 LEU B 11 2.376 -7.664 -10.313 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.562 -8.641 -11.558 1.00 25.00 H new ATOM 0 HD13 LEU B 11 0.945 -8.633 -9.889 1.00 25.00 H new ATOM 0 HD21 LEU B 11 3.748 -8.761 -8.545 1.00 25.00 H new ATOM 0 HD22 LEU B 11 2.378 -9.776 -8.036 1.00 25.00 H new ATOM 0 HD23 LEU B 11 3.922 -10.531 -8.498 1.00 25.00 H new ATOM 483 N VAL B 12 3.408 -12.549 -12.801 1.00 25.00 N ATOM 484 CA VAL B 12 4.625 -12.630 -13.597 1.00 25.00 C ATOM 485 C VAL B 12 4.278 -12.511 -15.049 1.00 25.00 C ATOM 486 O VAL B 12 4.816 -11.714 -15.782 1.00 25.00 O ATOM 487 CB VAL B 12 5.390 -13.943 -13.363 1.00 25.00 C ATOM 488 CG1 VAL B 12 6.717 -13.978 -14.091 1.00 25.00 C ATOM 489 CG2 VAL B 12 5.631 -14.166 -11.833 1.00 25.00 C ATOM 0 H VAL B 12 3.137 -13.409 -12.324 1.00 25.00 H new ATOM 0 HA VAL B 12 5.274 -11.811 -13.288 1.00 25.00 H new ATOM 0 HB VAL B 12 4.770 -14.744 -13.764 1.00 25.00 H new ATOM 0 HG11 VAL B 12 7.216 -14.926 -13.892 1.00 25.00 H new ATOM 0 HG12 VAL B 12 6.547 -13.875 -15.163 1.00 25.00 H new ATOM 0 HG13 VAL B 12 7.345 -13.158 -13.743 1.00 25.00 H new ATOM 0 HG21 VAL B 12 6.174 -15.099 -11.682 1.00 25.00 H new ATOM 0 HG22 VAL B 12 6.215 -13.338 -11.432 1.00 25.00 H new ATOM 0 HG23 VAL B 12 4.672 -14.216 -11.317 1.00 25.00 H new ATOM 499 N GLU B 13 3.282 -13.262 -15.452 1.00 25.00 N ATOM 500 CA GLU B 13 2.853 -13.259 -16.841 1.00 25.00 C ATOM 501 C GLU B 13 2.305 -11.906 -17.250 1.00 25.00 C ATOM 502 O GLU B 13 2.682 -11.397 -18.322 1.00 25.00 O ATOM 503 CB GLU B 13 1.815 -14.341 -17.104 1.00 25.00 C ATOM 504 CG GLU B 13 2.419 -15.774 -17.181 1.00 25.00 C ATOM 505 CD GLU B 13 3.153 -16.112 -18.512 1.00 25.00 C ATOM 506 OE1 GLU B 13 2.942 -15.468 -19.566 1.00 25.00 O ATOM 507 OE2 GLU B 13 3.879 -17.091 -18.481 1.00 25.00 O ATOM 0 H GLU B 13 2.750 -13.884 -14.844 1.00 25.00 H new ATOM 0 HA GLU B 13 3.735 -13.471 -17.446 1.00 25.00 H new ATOM 0 HB2 GLU B 13 1.065 -14.313 -16.314 1.00 25.00 H new ATOM 0 HB3 GLU B 13 1.301 -14.121 -18.040 1.00 25.00 H new ATOM 0 HG2 GLU B 13 3.120 -15.901 -16.356 1.00 25.00 H new ATOM 0 HG3 GLU B 13 1.617 -16.498 -17.033 1.00 25.00 H new ATOM 514 N ALA B 14 1.506 -11.316 -16.390 1.00 25.00 N ATOM 515 CA ALA B 14 0.953 -10.005 -16.635 1.00 25.00 C ATOM 516 C ALA B 14 2.022 -8.995 -16.979 1.00 25.00 C ATOM 517 O ALA B 14 1.934 -8.264 -17.941 1.00 25.00 O ATOM 518 CB ALA B 14 0.219 -9.548 -15.416 1.00 25.00 C ATOM 0 H ALA B 14 1.222 -11.731 -15.503 1.00 25.00 H new ATOM 0 HA ALA B 14 0.278 -10.080 -17.488 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -0.201 -8.558 -15.594 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -0.585 -10.249 -15.191 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.907 -9.503 -14.572 1.00 25.00 H new ATOM 524 N LEU B 15 3.070 -8.950 -16.164 1.00 25.00 N ATOM 525 CA LEU B 15 4.159 -7.988 -16.366 1.00 25.00 C ATOM 526 C LEU B 15 5.010 -8.356 -17.600 1.00 25.00 C ATOM 527 O LEU B 15 5.442 -7.459 -18.318 1.00 25.00 O ATOM 528 CB LEU B 15 5.024 -7.993 -15.115 1.00 25.00 C ATOM 529 CG LEU B 15 4.363 -7.303 -13.927 1.00 25.00 C ATOM 530 CD1 LEU B 15 4.975 -7.802 -12.565 1.00 25.00 C ATOM 531 CD2 LEU B 15 4.628 -5.802 -14.045 1.00 25.00 C ATOM 0 H LEU B 15 3.193 -9.564 -15.359 1.00 25.00 H new ATOM 0 HA LEU B 15 3.742 -6.997 -16.544 1.00 25.00 H new ATOM 0 HB2 LEU B 15 5.257 -9.023 -14.846 1.00 25.00 H new ATOM 0 HB3 LEU B 15 5.971 -7.499 -15.333 1.00 25.00 H new ATOM 0 HG LEU B 15 3.297 -7.530 -13.936 1.00 25.00 H new ATOM 0 HD11 LEU B 15 4.483 -7.292 -11.737 1.00 25.00 H new ATOM 0 HD12 LEU B 15 4.823 -8.877 -12.470 1.00 25.00 H new ATOM 0 HD13 LEU B 15 6.043 -7.583 -12.544 1.00 25.00 H new ATOM 0 HD21 LEU B 15 4.165 -5.284 -13.205 1.00 25.00 H new ATOM 0 HD22 LEU B 15 5.703 -5.620 -14.035 1.00 25.00 H new ATOM 0 HD23 LEU B 15 4.206 -5.430 -14.979 1.00 25.00 H new ATOM 543 N TYR B 16 5.178 -9.643 -17.874 1.00 25.00 N ATOM 544 CA TYR B 16 5.927 -10.094 -19.063 1.00 25.00 C ATOM 545 C TYR B 16 5.193 -9.656 -20.334 1.00 25.00 C ATOM 546 O TYR B 16 5.769 -9.297 -21.320 1.00 25.00 O ATOM 547 CB TYR B 16 6.025 -11.620 -19.043 1.00 25.00 C ATOM 548 CG TYR B 16 7.009 -12.193 -19.975 1.00 25.00 C ATOM 549 CD1 TYR B 16 8.359 -12.262 -19.622 1.00 25.00 C ATOM 550 CD2 TYR B 16 6.613 -12.726 -21.206 1.00 25.00 C ATOM 551 CE1 TYR B 16 9.321 -12.826 -20.477 1.00 25.00 C ATOM 552 CE2 TYR B 16 7.568 -13.300 -22.061 1.00 25.00 C ATOM 553 CZ TYR B 16 8.914 -13.388 -21.684 1.00 25.00 C ATOM 554 OH TYR B 16 9.867 -13.952 -22.485 1.00 25.00 O ATOM 0 H TYR B 16 4.811 -10.400 -17.297 1.00 25.00 H new ATOM 0 HA TYR B 16 6.924 -9.655 -19.051 1.00 25.00 H new ATOM 0 HB2 TYR B 16 6.276 -11.940 -18.032 1.00 25.00 H new ATOM 0 HB3 TYR B 16 5.044 -12.035 -19.274 1.00 25.00 H new ATOM 0 HD1 TYR B 16 8.672 -11.871 -18.665 1.00 25.00 H new ATOM 0 HD2 TYR B 16 5.574 -12.696 -21.499 1.00 25.00 H new ATOM 0 HE1 TYR B 16 10.365 -12.824 -20.201 1.00 25.00 H new ATOM 0 HE2 TYR B 16 7.260 -13.679 -23.024 1.00 25.00 H new ATOM 0 HH TYR B 16 9.445 -14.307 -23.295 1.00 25.00 H new ATOM 564 N LEU B 17 3.861 -9.681 -20.261 1.00 25.00 N ATOM 565 CA LEU B 17 3.022 -9.282 -21.359 1.00 25.00 C ATOM 566 C LEU B 17 2.856 -7.767 -21.590 1.00 25.00 C ATOM 567 O LEU B 17 2.771 -7.357 -22.744 1.00 25.00 O ATOM 568 CB LEU B 17 1.625 -9.839 -21.129 1.00 25.00 C ATOM 569 CG LEU B 17 1.406 -11.355 -21.476 1.00 25.00 C ATOM 570 CD1 LEU B 17 0.150 -11.882 -20.851 1.00 25.00 C ATOM 571 CD2 LEU B 17 1.384 -11.603 -23.003 1.00 25.00 C ATOM 0 H LEU B 17 3.347 -9.981 -19.433 1.00 25.00 H new ATOM 0 HA LEU B 17 3.532 -9.673 -22.240 1.00 25.00 H new ATOM 0 HB2 LEU B 17 1.367 -9.689 -20.081 1.00 25.00 H new ATOM 0 HB3 LEU B 17 0.922 -9.250 -21.718 1.00 25.00 H new ATOM 0 HG LEU B 17 2.256 -11.896 -21.060 1.00 25.00 H new ATOM 0 HD11 LEU B 17 0.028 -12.934 -21.111 1.00 25.00 H new ATOM 0 HD12 LEU B 17 0.212 -11.781 -19.768 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -0.705 -11.316 -21.220 1.00 25.00 H new ATOM 0 HD21 LEU B 17 1.230 -12.665 -23.197 1.00 25.00 H new ATOM 0 HD22 LEU B 17 0.573 -11.031 -23.453 1.00 25.00 H new ATOM 0 HD23 LEU B 17 2.334 -11.289 -23.436 1.00 25.00 H new ATOM 583 N VAL B 18 2.732 -6.995 -20.509 1.00 25.00 N ATOM 584 CA VAL B 18 2.559 -5.530 -20.574 1.00 25.00 C ATOM 585 C VAL B 18 3.863 -4.827 -20.922 1.00 25.00 C ATOM 586 O VAL B 18 3.857 -3.954 -21.763 1.00 25.00 O ATOM 587 CB VAL B 18 2.051 -4.946 -19.197 1.00 25.00 C ATOM 588 CG1 VAL B 18 2.080 -3.456 -19.144 1.00 25.00 C ATOM 589 CG2 VAL B 18 0.577 -5.415 -18.905 1.00 25.00 C ATOM 0 H VAL B 18 2.748 -7.363 -19.558 1.00 25.00 H new ATOM 0 HA VAL B 18 1.819 -5.348 -21.353 1.00 25.00 H new ATOM 0 HB VAL B 18 2.740 -5.330 -18.444 1.00 25.00 H new ATOM 0 HG11 VAL B 18 1.719 -3.119 -18.172 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.102 -3.106 -19.292 1.00 25.00 H new ATOM 0 HG13 VAL B 18 1.441 -3.052 -19.929 1.00 25.00 H new ATOM 0 HG21 VAL B 18 0.246 -5.002 -17.952 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -0.081 -5.065 -19.701 1.00 25.00 H new ATOM 0 HG23 VAL B 18 0.544 -6.504 -18.860 1.00 25.00 H new ATOM 599 N CYS B 19 4.950 -5.196 -20.300 1.00 25.00 N ATOM 600 CA CYS B 19 6.212 -4.481 -20.509 1.00 25.00 C ATOM 601 C CYS B 19 7.067 -5.161 -21.617 1.00 25.00 C ATOM 602 O CYS B 19 7.219 -4.626 -22.653 1.00 25.00 O ATOM 603 CB CYS B 19 6.951 -4.384 -19.197 1.00 25.00 C ATOM 604 SG CYS B 19 5.885 -3.833 -17.831 1.00 25.00 S ATOM 0 H CYS B 19 5.004 -5.978 -19.647 1.00 25.00 H new ATOM 0 HA CYS B 19 6.003 -3.471 -20.861 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.376 -5.357 -18.951 1.00 25.00 H new ATOM 0 HB3 CYS B 19 7.785 -3.690 -19.305 1.00 25.00 H new ATOM 609 N GLY B 20 7.502 -6.373 -21.400 1.00 25.00 N ATOM 610 CA GLY B 20 8.221 -7.101 -22.449 1.00 25.00 C ATOM 611 C GLY B 20 9.607 -6.498 -22.753 1.00 25.00 C ATOM 612 O GLY B 20 10.105 -6.639 -23.850 1.00 25.00 O ATOM 0 H GLY B 20 7.381 -6.884 -20.525 1.00 25.00 H new ATOM 0 HA2 GLY B 20 8.341 -8.141 -22.146 1.00 25.00 H new ATOM 0 HA3 GLY B 20 7.622 -7.102 -23.360 1.00 25.00 H new ATOM 616 N GLU B 21 10.201 -5.827 -21.797 1.00 25.00 N ATOM 617 CA GLU B 21 11.504 -5.182 -21.965 1.00 25.00 C ATOM 618 C GLU B 21 12.461 -5.462 -20.794 1.00 25.00 C ATOM 619 O GLU B 21 13.383 -4.744 -20.519 1.00 25.00 O ATOM 620 CB GLU B 21 11.334 -3.653 -22.119 1.00 25.00 C ATOM 621 CG GLU B 21 10.403 -3.228 -23.301 1.00 25.00 C ATOM 622 CD GLU B 21 10.401 -1.725 -23.489 1.00 25.00 C ATOM 623 OE1 GLU B 21 10.065 -1.012 -22.510 1.00 25.00 O ATOM 624 OE2 GLU B 21 10.739 -1.272 -24.597 1.00 25.00 O ATOM 0 H GLU B 21 9.800 -5.705 -20.867 1.00 25.00 H new ATOM 0 HA GLU B 21 11.943 -5.607 -22.867 1.00 25.00 H new ATOM 0 HB2 GLU B 21 10.932 -3.248 -21.190 1.00 25.00 H new ATOM 0 HB3 GLU B 21 12.316 -3.202 -22.264 1.00 25.00 H new ATOM 0 HG2 GLU B 21 10.735 -3.711 -24.220 1.00 25.00 H new ATOM 0 HG3 GLU B 21 9.387 -3.574 -23.109 1.00 25.00 H new ATOM 631 N ARG B 22 12.150 -6.551 -20.051 1.00 25.00 N ATOM 632 CA ARG B 22 12.852 -6.913 -18.821 1.00 25.00 C ATOM 633 C ARG B 22 12.761 -5.714 -17.838 1.00 25.00 C ATOM 634 O ARG B 22 13.757 -5.347 -17.242 1.00 25.00 O ATOM 635 CB ARG B 22 14.300 -7.386 -19.101 1.00 25.00 C ATOM 636 CG ARG B 22 14.416 -8.426 -20.193 1.00 25.00 C ATOM 637 CD ARG B 22 15.810 -8.954 -20.383 1.00 25.00 C ATOM 638 NE ARG B 22 16.770 -7.848 -20.660 1.00 25.00 N ATOM 639 CZ ARG B 22 18.080 -7.992 -20.846 1.00 25.00 C ATOM 640 NH1 ARG B 22 18.668 -9.180 -20.775 1.00 25.00 N ATOM 641 NH2 ARG B 22 18.800 -6.962 -21.126 1.00 25.00 N ATOM 0 H ARG B 22 11.401 -7.198 -20.299 1.00 25.00 H new ATOM 0 HA ARG B 22 12.375 -7.773 -18.352 1.00 25.00 H new ATOM 0 HB2 ARG B 22 14.906 -6.522 -19.373 1.00 25.00 H new ATOM 0 HB3 ARG B 22 14.721 -7.793 -18.182 1.00 25.00 H new ATOM 0 HG2 ARG B 22 13.751 -9.258 -19.961 1.00 25.00 H new ATOM 0 HG3 ARG B 22 14.070 -7.993 -21.132 1.00 25.00 H new ATOM 0 HD2 ARG B 22 16.122 -9.495 -19.490 1.00 25.00 H new ATOM 0 HD3 ARG B 22 15.823 -9.666 -21.208 1.00 25.00 H new ATOM 0 HE ARG B 22 16.392 -6.902 -20.711 1.00 25.00 H new ATOM 0 HH11 ARG B 22 18.114 -10.012 -20.573 1.00 25.00 H new ATOM 0 HH12 ARG B 22 19.674 -9.261 -20.922 1.00 25.00 H new ATOM 0 HH21 ARG B 22 18.366 -6.042 -21.204 1.00 25.00 H new ATOM 0 HH22 ARG B 22 19.804 -7.066 -21.270 1.00 25.00 H new ATOM 655 N GLY B 23 11.535 -5.175 -17.709 1.00 25.00 N ATOM 656 CA GLY B 23 11.299 -4.052 -16.809 1.00 25.00 C ATOM 657 C GLY B 23 11.130 -4.445 -15.345 1.00 25.00 C ATOM 658 O GLY B 23 11.321 -3.615 -14.476 1.00 25.00 O ATOM 0 H GLY B 23 10.709 -5.499 -18.212 1.00 25.00 H new ATOM 0 HA2 GLY B 23 12.132 -3.354 -16.892 1.00 25.00 H new ATOM 0 HA3 GLY B 23 10.405 -3.521 -17.136 1.00 25.00 H new ATOM 662 N PHE B 24 10.794 -5.720 -15.050 1.00 25.00 N ATOM 663 CA PHE B 24 10.618 -6.141 -13.671 1.00 25.00 C ATOM 664 C PHE B 24 11.540 -7.333 -13.478 1.00 25.00 C ATOM 665 O PHE B 24 11.976 -7.943 -14.435 1.00 25.00 O ATOM 666 CB PHE B 24 9.151 -6.510 -13.400 1.00 25.00 C ATOM 667 CG PHE B 24 8.784 -7.880 -13.856 1.00 25.00 C ATOM 668 CD1 PHE B 24 8.381 -8.111 -15.196 1.00 25.00 C ATOM 669 CD2 PHE B 24 8.807 -8.988 -12.969 1.00 25.00 C ATOM 670 CE1 PHE B 24 8.046 -9.405 -15.638 1.00 25.00 C ATOM 671 CE2 PHE B 24 8.447 -10.272 -13.411 1.00 25.00 C ATOM 672 CZ PHE B 24 8.086 -10.473 -14.761 1.00 25.00 C ATOM 0 H PHE B 24 10.645 -6.452 -15.744 1.00 25.00 H new ATOM 0 HA PHE B 24 10.864 -5.343 -12.970 1.00 25.00 H new ATOM 0 HB2 PHE B 24 8.957 -6.428 -12.331 1.00 25.00 H new ATOM 0 HB3 PHE B 24 8.506 -5.786 -13.897 1.00 25.00 H new ATOM 0 HD1 PHE B 24 8.330 -7.283 -15.887 1.00 25.00 H new ATOM 0 HD2 PHE B 24 9.105 -8.842 -11.941 1.00 25.00 H new ATOM 0 HE1 PHE B 24 7.757 -9.564 -16.666 1.00 25.00 H new ATOM 0 HE2 PHE B 24 8.446 -11.102 -12.720 1.00 25.00 H new ATOM 0 HZ PHE B 24 7.840 -11.465 -15.110 1.00 25.00 H new ATOM 682 N PHE B 25 11.833 -7.658 -12.231 1.00 25.00 N ATOM 683 CA PHE B 25 12.656 -8.814 -11.879 1.00 25.00 C ATOM 684 C PHE B 25 12.047 -9.597 -10.715 1.00 25.00 C ATOM 685 O PHE B 25 11.568 -9.020 -9.727 1.00 25.00 O ATOM 686 CB PHE B 25 14.048 -8.338 -11.452 1.00 25.00 C ATOM 687 CG PHE B 25 15.040 -9.447 -11.272 1.00 25.00 C ATOM 688 CD1 PHE B 25 15.793 -9.914 -12.353 1.00 25.00 C ATOM 689 CD2 PHE B 25 15.219 -10.042 -10.038 1.00 25.00 C ATOM 690 CE1 PHE B 25 16.753 -10.953 -12.182 1.00 25.00 C ATOM 691 CE2 PHE B 25 16.162 -11.096 -9.840 1.00 25.00 C ATOM 692 CZ PHE B 25 16.924 -11.553 -10.932 1.00 25.00 C ATOM 0 H PHE B 25 11.506 -7.126 -11.424 1.00 25.00 H new ATOM 0 HA PHE B 25 12.713 -9.460 -12.755 1.00 25.00 H new ATOM 0 HB2 PHE B 25 14.428 -7.641 -12.199 1.00 25.00 H new ATOM 0 HB3 PHE B 25 13.961 -7.786 -10.516 1.00 25.00 H new ATOM 0 HD1 PHE B 25 15.645 -9.481 -13.331 1.00 25.00 H new ATOM 0 HD2 PHE B 25 14.629 -9.701 -9.200 1.00 25.00 H new ATOM 0 HE1 PHE B 25 17.350 -11.278 -13.021 1.00 25.00 H new ATOM 0 HE2 PHE B 25 16.289 -11.538 -8.863 1.00 25.00 H new ATOM 0 HZ PHE B 25 17.633 -12.358 -10.805 1.00 25.00 H new