USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 330 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= -0.104 K(o=-0.1,f=-1.9!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0446 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= -0.024 K(o=-0.024,f=-5.5!) USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -2.57! K(o=-2.6!,f=-0.26) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.523 K(o=-0.52,f=-2.4) USER MOD Single : B 4 GLN : amide:sc= 0.169 X(o=0.17,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -0.216 K(o=-0.22,f=-1.4) USER MOD Single : B 9 SER OG : rot -23:sc= 0.126 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=-0.015) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 1.524 0.419 -4.251 1.00 25.00 N ATOM 10 CA ILE A 2 1.040 0.539 -5.620 1.00 25.00 C ATOM 11 C ILE A 2 0.129 -0.645 -6.036 1.00 25.00 C ATOM 12 O ILE A 2 -0.820 -0.475 -6.807 1.00 25.00 O ATOM 13 CB ILE A 2 2.247 0.727 -6.591 1.00 25.00 C ATOM 14 CG1 ILE A 2 1.785 1.407 -7.879 1.00 25.00 C ATOM 15 CG2 ILE A 2 2.967 -0.604 -6.884 1.00 25.00 C ATOM 16 CD1 ILE A 2 1.557 2.923 -7.719 1.00 25.00 C ATOM 0 HA ILE A 2 0.407 1.425 -5.680 1.00 25.00 H new ATOM 0 HB ILE A 2 2.975 1.372 -6.099 1.00 25.00 H new ATOM 0 HG12 ILE A 2 2.529 1.238 -8.658 1.00 25.00 H new ATOM 0 HG13 ILE A 2 0.859 0.941 -8.216 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.800 -0.425 -7.564 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.343 -1.027 -5.952 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.268 -1.303 -7.343 1.00 25.00 H new ATOM 0 HD11 ILE A 2 1.230 3.344 -8.670 1.00 25.00 H new ATOM 0 HD12 ILE A 2 0.792 3.098 -6.963 1.00 25.00 H new ATOM 0 HD13 ILE A 2 2.487 3.400 -7.411 1.00 25.00 H new ATOM 28 N VAL A 3 0.382 -1.820 -5.469 1.00 25.00 N ATOM 29 CA VAL A 3 -0.440 -2.988 -5.769 1.00 25.00 C ATOM 30 C VAL A 3 -1.891 -2.757 -5.366 1.00 25.00 C ATOM 31 O VAL A 3 -2.804 -2.974 -6.159 1.00 25.00 O ATOM 32 CB VAL A 3 0.126 -4.258 -5.048 1.00 25.00 C ATOM 33 CG1 VAL A 3 -0.766 -5.483 -5.321 1.00 25.00 C ATOM 34 CG2 VAL A 3 1.580 -4.534 -5.503 1.00 25.00 C ATOM 0 H VAL A 3 1.140 -1.989 -4.807 1.00 25.00 H new ATOM 0 HA VAL A 3 -0.408 -3.151 -6.846 1.00 25.00 H new ATOM 0 HB VAL A 3 0.128 -4.070 -3.974 1.00 25.00 H new ATOM 0 HG11 VAL A 3 -0.354 -6.354 -4.811 1.00 25.00 H new ATOM 0 HG12 VAL A 3 -1.773 -5.289 -4.952 1.00 25.00 H new ATOM 0 HG13 VAL A 3 -0.803 -5.675 -6.393 1.00 25.00 H new ATOM 0 HG21 VAL A 3 1.959 -5.420 -4.993 1.00 25.00 H new ATOM 0 HG22 VAL A 3 1.599 -4.700 -6.580 1.00 25.00 H new ATOM 0 HG23 VAL A 3 2.207 -3.677 -5.257 1.00 25.00 H new ATOM 44 N GLU A 4 -2.124 -2.296 -4.152 1.00 25.00 N ATOM 45 CA GLU A 4 -3.502 -2.118 -3.700 1.00 25.00 C ATOM 46 C GLU A 4 -4.171 -0.946 -4.406 1.00 25.00 C ATOM 47 O GLU A 4 -5.378 -0.968 -4.570 1.00 25.00 O ATOM 48 CB GLU A 4 -3.590 -1.967 -2.178 1.00 25.00 C ATOM 49 CG GLU A 4 -2.764 -0.842 -1.578 1.00 25.00 C ATOM 50 CD GLU A 4 -2.888 -0.755 -0.091 1.00 25.00 C ATOM 51 OE1 GLU A 4 -3.492 -1.547 0.578 1.00 25.00 O ATOM 52 OE2 GLU A 4 -2.256 0.254 0.403 1.00 25.00 O ATOM 0 H GLU A 4 -1.405 -2.043 -3.474 1.00 25.00 H new ATOM 0 HA GLU A 4 -4.044 -3.025 -3.968 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -4.634 -1.811 -1.907 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -3.279 -2.906 -1.720 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -1.716 -0.987 -1.842 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -3.075 0.105 -2.019 1.00 25.00 H new ATOM 60 N GLN A 5 -3.410 0.021 -4.907 1.00 25.00 N ATOM 61 CA GLN A 5 -3.999 1.095 -5.694 1.00 25.00 C ATOM 62 C GLN A 5 -4.499 0.547 -7.036 1.00 25.00 C ATOM 63 O GLN A 5 -5.618 0.831 -7.439 1.00 25.00 O ATOM 64 CB GLN A 5 -3.019 2.247 -5.936 1.00 25.00 C ATOM 65 CG GLN A 5 -2.663 3.002 -4.657 1.00 25.00 C ATOM 66 CD GLN A 5 -1.891 4.283 -4.933 1.00 25.00 C ATOM 67 OE1 GLN A 5 -0.915 4.292 -5.649 1.00 25.00 O ATOM 68 NE2 GLN A 5 -2.349 5.380 -4.373 1.00 25.00 N ATOM 0 H GLN A 5 -2.399 0.083 -4.784 1.00 25.00 H new ATOM 0 HA GLN A 5 -4.835 1.494 -5.120 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -2.107 1.854 -6.386 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -3.454 2.943 -6.654 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -3.577 3.242 -4.114 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -2.069 2.356 -4.011 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -3.174 5.341 -3.774 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -1.880 6.271 -4.537 1.00 25.00 H new ATOM 77 N CYS A 6 -3.682 -0.271 -7.699 1.00 25.00 N ATOM 78 CA CYS A 6 -4.088 -0.845 -8.978 1.00 25.00 C ATOM 79 C CYS A 6 -5.177 -1.905 -8.792 1.00 25.00 C ATOM 80 O CYS A 6 -5.950 -2.196 -9.715 1.00 25.00 O ATOM 81 CB CYS A 6 -2.891 -1.459 -9.697 1.00 25.00 C ATOM 82 SG CYS A 6 -2.509 -0.598 -11.263 1.00 25.00 S ATOM 0 H CYS A 6 -2.753 -0.546 -7.379 1.00 25.00 H new ATOM 0 HA CYS A 6 -4.494 -0.036 -9.585 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -2.020 -1.424 -9.043 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -3.093 -2.510 -9.902 1.00 25.00 H new ATOM 87 N CYS A 7 -5.260 -2.473 -7.597 1.00 25.00 N ATOM 88 CA CYS A 7 -6.330 -3.421 -7.300 1.00 25.00 C ATOM 89 C CYS A 7 -7.664 -2.664 -7.132 1.00 25.00 C ATOM 90 O CYS A 7 -8.665 -3.009 -7.750 1.00 25.00 O ATOM 91 CB CYS A 7 -6.019 -4.210 -6.023 1.00 25.00 C ATOM 92 SG CYS A 7 -7.089 -5.658 -5.785 1.00 25.00 S ATOM 0 H CYS A 7 -4.613 -2.300 -6.828 1.00 25.00 H new ATOM 0 HA CYS A 7 -6.410 -4.123 -8.130 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -4.980 -4.537 -6.052 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -6.121 -3.548 -5.163 1.00 25.00 H new ATOM 97 N THR A 8 -7.677 -1.635 -6.294 1.00 25.00 N ATOM 98 CA THR A 8 -8.916 -0.911 -5.986 1.00 25.00 C ATOM 99 C THR A 8 -9.387 0.047 -7.082 1.00 25.00 C ATOM 100 O THR A 8 -10.588 0.316 -7.195 1.00 25.00 O ATOM 101 CB THR A 8 -8.748 -0.120 -4.642 1.00 25.00 C ATOM 102 OG1 THR A 8 -10.017 0.299 -4.164 1.00 25.00 O ATOM 103 CG2 THR A 8 -7.882 1.118 -4.797 1.00 25.00 C ATOM 0 H THR A 8 -6.850 -1.280 -5.814 1.00 25.00 H new ATOM 0 HA THR A 8 -9.688 -1.676 -5.903 1.00 25.00 H new ATOM 0 HB THR A 8 -8.263 -0.801 -3.943 1.00 25.00 H new ATOM 0 HG1 THR A 8 -9.904 0.791 -3.324 1.00 25.00 H new ATOM 0 HG21 THR A 8 -7.800 1.627 -3.837 1.00 25.00 H new ATOM 0 HG22 THR A 8 -6.889 0.827 -5.140 1.00 25.00 H new ATOM 0 HG23 THR A 8 -8.335 1.790 -5.526 1.00 25.00 H new ATOM 111 N SER A 9 -8.479 0.518 -7.939 1.00 25.00 N ATOM 112 CA SER A 9 -8.849 1.454 -9.011 1.00 25.00 C ATOM 113 C SER A 9 -8.393 0.949 -10.377 1.00 25.00 C ATOM 114 O SER A 9 -7.778 -0.116 -10.479 1.00 25.00 O ATOM 115 CB SER A 9 -8.296 2.838 -8.732 1.00 25.00 C ATOM 116 OG SER A 9 -9.038 3.818 -9.438 1.00 25.00 O ATOM 0 H SER A 9 -7.490 0.271 -7.915 1.00 25.00 H new ATOM 0 HA SER A 9 -9.937 1.519 -9.032 1.00 25.00 H new ATOM 0 HB2 SER A 9 -8.335 3.044 -7.662 1.00 25.00 H new ATOM 0 HB3 SER A 9 -7.248 2.884 -9.027 1.00 25.00 H new ATOM 0 HG SER A 9 -8.671 4.706 -9.247 1.00 25.00 H new ATOM 122 N ILE A 10 -8.741 1.684 -11.415 1.00 25.00 N ATOM 123 CA ILE A 10 -8.435 1.285 -12.778 1.00 25.00 C ATOM 124 C ILE A 10 -7.037 1.795 -13.127 1.00 25.00 C ATOM 125 O ILE A 10 -6.741 2.989 -12.968 1.00 25.00 O ATOM 126 CB ILE A 10 -9.466 1.911 -13.781 1.00 25.00 C ATOM 127 CG1 ILE A 10 -10.902 1.375 -13.503 1.00 25.00 C ATOM 128 CG2 ILE A 10 -9.057 1.613 -15.209 1.00 25.00 C ATOM 129 CD1 ILE A 10 -11.219 -0.027 -14.049 1.00 25.00 C ATOM 0 H ILE A 10 -9.241 2.570 -11.340 1.00 25.00 H new ATOM 0 HA ILE A 10 -8.485 0.199 -12.854 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.472 2.992 -13.638 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -11.063 1.368 -12.425 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -11.619 2.078 -13.927 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -9.781 2.053 -15.894 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -8.071 2.037 -15.401 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.024 0.534 -15.360 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -12.245 -0.293 -13.795 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -11.101 -0.031 -15.133 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -10.536 -0.753 -13.607 1.00 25.00 H new ATOM 141 N CYS A 11 -6.187 0.918 -13.621 1.00 25.00 N ATOM 142 CA CYS A 11 -4.843 1.276 -14.052 1.00 25.00 C ATOM 143 C CYS A 11 -4.829 1.686 -15.522 1.00 25.00 C ATOM 144 O CYS A 11 -5.541 1.082 -16.342 1.00 25.00 O ATOM 145 CB CYS A 11 -3.917 0.074 -13.870 1.00 25.00 C ATOM 146 SG CYS A 11 -4.222 -0.823 -12.323 1.00 25.00 S ATOM 0 H CYS A 11 -6.407 -0.071 -13.737 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.504 2.118 -13.448 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -4.045 -0.608 -14.711 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -2.881 0.413 -13.889 1.00 25.00 H new ATOM 151 N SER A 12 -3.968 2.620 -15.871 1.00 25.00 N ATOM 152 CA SER A 12 -3.788 3.043 -17.275 1.00 25.00 C ATOM 153 C SER A 12 -2.458 2.536 -17.831 1.00 25.00 C ATOM 154 O SER A 12 -1.553 2.223 -17.060 1.00 25.00 O ATOM 155 CB SER A 12 -3.825 4.564 -17.384 1.00 25.00 C ATOM 156 OG SER A 12 -4.768 5.099 -16.487 1.00 25.00 O ATOM 0 H SER A 12 -3.370 3.113 -15.208 1.00 25.00 H new ATOM 0 HA SER A 12 -4.605 2.615 -17.856 1.00 25.00 H new ATOM 0 HB2 SER A 12 -2.838 4.974 -17.171 1.00 25.00 H new ATOM 0 HB3 SER A 12 -4.078 4.856 -18.403 1.00 25.00 H new ATOM 0 HG SER A 12 -4.779 6.076 -16.568 1.00 25.00 H new ATOM 162 N LEU A 13 -2.309 2.512 -19.157 1.00 25.00 N ATOM 163 CA LEU A 13 -1.062 2.077 -19.793 1.00 25.00 C ATOM 164 C LEU A 13 0.137 2.842 -19.257 1.00 25.00 C ATOM 165 O LEU A 13 1.158 2.246 -18.973 1.00 25.00 O ATOM 166 CB LEU A 13 -1.114 2.308 -21.307 1.00 25.00 C ATOM 167 CG LEU A 13 -1.869 1.353 -22.255 1.00 25.00 C ATOM 168 CD1 LEU A 13 -1.375 -0.074 -22.117 1.00 25.00 C ATOM 169 CD2 LEU A 13 -3.371 1.409 -22.052 1.00 25.00 C ATOM 0 H LEU A 13 -3.038 2.789 -19.814 1.00 25.00 H new ATOM 0 HA LEU A 13 -0.955 1.016 -19.568 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -1.537 3.301 -21.459 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -0.082 2.345 -21.655 1.00 25.00 H new ATOM 0 HG LEU A 13 -1.658 1.697 -23.267 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -1.929 -0.718 -22.799 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -0.313 -0.116 -22.359 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -1.527 -0.414 -21.093 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -3.857 0.720 -22.742 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -3.610 1.126 -21.027 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -3.726 2.422 -22.241 1.00 25.00 H new ATOM 181 N TYR A 14 0.014 4.152 -19.116 1.00 25.00 N ATOM 182 CA TYR A 14 1.134 4.971 -18.680 1.00 25.00 C ATOM 183 C TYR A 14 1.553 4.640 -17.258 1.00 25.00 C ATOM 184 O TYR A 14 2.730 4.580 -16.940 1.00 25.00 O ATOM 185 CB TYR A 14 0.785 6.446 -18.727 1.00 25.00 C ATOM 186 CG TYR A 14 -0.214 6.793 -19.778 1.00 25.00 C ATOM 187 CD1 TYR A 14 0.161 6.889 -21.129 1.00 25.00 C ATOM 188 CD2 TYR A 14 -1.557 7.032 -19.419 1.00 25.00 C ATOM 189 CE1 TYR A 14 -0.778 7.244 -22.107 1.00 25.00 C ATOM 190 CE2 TYR A 14 -2.507 7.378 -20.399 1.00 25.00 C ATOM 191 CZ TYR A 14 -2.110 7.498 -21.737 1.00 25.00 C ATOM 192 OH TYR A 14 -3.040 7.836 -22.673 1.00 25.00 O ATOM 0 H TYR A 14 -0.846 4.670 -19.296 1.00 25.00 H new ATOM 0 HA TYR A 14 1.954 4.754 -19.365 1.00 25.00 H new ATOM 0 HB2 TYR A 14 0.396 6.749 -17.755 1.00 25.00 H new ATOM 0 HB3 TYR A 14 1.695 7.020 -18.900 1.00 25.00 H new ATOM 0 HD1 TYR A 14 1.182 6.687 -21.416 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -1.859 6.949 -18.385 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -0.479 7.322 -23.142 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -3.536 7.550 -20.121 1.00 25.00 H new ATOM 0 HH TYR A 14 -3.907 7.974 -22.238 1.00 25.00 H new ATOM 202 N GLN A 15 0.563 4.440 -16.402 1.00 25.00 N ATOM 203 CA GLN A 15 0.829 4.127 -15.008 1.00 25.00 C ATOM 204 C GLN A 15 1.578 2.817 -14.947 1.00 25.00 C ATOM 205 O GLN A 15 2.547 2.699 -14.219 1.00 25.00 O ATOM 206 CB GLN A 15 -0.471 3.997 -14.216 1.00 25.00 C ATOM 207 CG GLN A 15 -1.423 5.182 -14.349 1.00 25.00 C ATOM 208 CD GLN A 15 -2.549 5.102 -13.365 1.00 25.00 C ATOM 209 OE1 GLN A 15 -3.342 4.188 -13.432 1.00 25.00 O ATOM 210 NE2 GLN A 15 -2.621 6.026 -12.453 1.00 25.00 N ATOM 0 H GLN A 15 -0.426 4.489 -16.647 1.00 25.00 H new ATOM 0 HA GLN A 15 1.417 4.933 -14.570 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -0.989 3.095 -14.541 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -0.226 3.862 -13.162 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -0.872 6.110 -14.197 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -1.826 5.213 -15.361 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -1.932 6.778 -12.433 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -3.366 5.999 -11.757 1.00 25.00 H new ATOM 219 N LEU A 16 1.139 1.849 -15.731 1.00 25.00 N ATOM 220 CA LEU A 16 1.792 0.547 -15.735 1.00 25.00 C ATOM 221 C LEU A 16 3.235 0.674 -16.236 1.00 25.00 C ATOM 222 O LEU A 16 4.156 0.142 -15.624 1.00 25.00 O ATOM 223 CB LEU A 16 1.004 -0.442 -16.590 1.00 25.00 C ATOM 224 CG LEU A 16 -0.385 -0.838 -16.043 1.00 25.00 C ATOM 225 CD1 LEU A 16 -1.141 -1.633 -17.085 1.00 25.00 C ATOM 226 CD2 LEU A 16 -0.300 -1.653 -14.747 1.00 25.00 C ATOM 0 H LEU A 16 0.345 1.934 -16.366 1.00 25.00 H new ATOM 0 HA LEU A 16 1.819 0.167 -14.714 1.00 25.00 H new ATOM 0 HB2 LEU A 16 0.875 -0.013 -17.584 1.00 25.00 H new ATOM 0 HB3 LEU A 16 1.600 -1.347 -16.709 1.00 25.00 H new ATOM 0 HG LEU A 16 -0.912 0.088 -15.814 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.120 -1.909 -16.693 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -1.267 -1.028 -17.983 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.581 -2.535 -17.331 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -1.305 -1.904 -14.408 1.00 25.00 H new ATOM 0 HD22 LEU A 16 0.260 -2.570 -14.930 1.00 25.00 H new ATOM 0 HD23 LEU A 16 0.205 -1.066 -13.980 1.00 25.00 H new ATOM 238 N GLU A 17 3.452 1.420 -17.305 1.00 25.00 N ATOM 239 CA GLU A 17 4.819 1.602 -17.808 1.00 25.00 C ATOM 240 C GLU A 17 5.710 2.346 -16.809 1.00 25.00 C ATOM 241 O GLU A 17 6.909 2.088 -16.756 1.00 25.00 O ATOM 242 CB GLU A 17 4.802 2.352 -19.133 1.00 25.00 C ATOM 243 CG GLU A 17 4.334 1.504 -20.303 1.00 25.00 C ATOM 244 CD GLU A 17 4.492 2.208 -21.612 1.00 25.00 C ATOM 245 OE1 GLU A 17 5.521 2.272 -22.205 1.00 25.00 O ATOM 246 OE2 GLU A 17 3.401 2.705 -22.067 1.00 25.00 O ATOM 0 H GLU A 17 2.726 1.902 -17.836 1.00 25.00 H new ATOM 0 HA GLU A 17 5.239 0.607 -17.953 1.00 25.00 H new ATOM 0 HB2 GLU A 17 4.151 3.221 -19.041 1.00 25.00 H new ATOM 0 HB3 GLU A 17 5.804 2.725 -19.343 1.00 25.00 H new ATOM 0 HG2 GLU A 17 4.900 0.573 -20.323 1.00 25.00 H new ATOM 0 HG3 GLU A 17 3.287 1.238 -20.160 1.00 25.00 H new ATOM 254 N ASN A 18 5.137 3.209 -15.978 1.00 25.00 N ATOM 255 CA ASN A 18 5.921 3.899 -14.959 1.00 25.00 C ATOM 256 C ASN A 18 6.449 2.946 -13.874 1.00 25.00 C ATOM 257 O ASN A 18 7.350 3.312 -13.110 1.00 25.00 O ATOM 258 CB ASN A 18 5.084 4.968 -14.262 1.00 25.00 C ATOM 259 CG ASN A 18 4.742 6.133 -15.164 1.00 25.00 C ATOM 260 OD1 ASN A 18 5.413 6.402 -16.152 1.00 25.00 O ATOM 261 ND2 ASN A 18 3.711 6.850 -14.821 1.00 25.00 N ATOM 0 H ASN A 18 4.145 3.446 -15.988 1.00 25.00 H new ATOM 0 HA ASN A 18 6.765 4.345 -15.486 1.00 25.00 H new ATOM 0 HB2 ASN A 18 4.162 4.517 -13.895 1.00 25.00 H new ATOM 0 HB3 ASN A 18 5.627 5.337 -13.392 1.00 25.00 H new ATOM 0 HD21 ASN A 18 3.444 7.660 -15.381 1.00 25.00 H new ATOM 0 HD22 ASN A 18 3.170 6.602 -13.992 1.00 25.00 H new ATOM 268 N TYR A 19 5.914 1.736 -13.801 1.00 25.00 N ATOM 269 CA TYR A 19 6.381 0.745 -12.820 1.00 25.00 C ATOM 270 C TYR A 19 7.530 -0.077 -13.398 1.00 25.00 C ATOM 271 O TYR A 19 8.024 -1.009 -12.765 1.00 25.00 O ATOM 272 CB TYR A 19 5.232 -0.196 -12.412 1.00 25.00 C ATOM 273 CG TYR A 19 3.925 0.487 -12.016 1.00 25.00 C ATOM 274 CD1 TYR A 19 3.903 1.817 -11.494 1.00 25.00 C ATOM 275 CD2 TYR A 19 2.690 -0.181 -12.163 1.00 25.00 C ATOM 276 CE1 TYR A 19 2.663 2.444 -11.170 1.00 25.00 C ATOM 277 CE2 TYR A 19 1.461 0.447 -11.818 1.00 25.00 C ATOM 278 CZ TYR A 19 1.460 1.747 -11.337 1.00 25.00 C ATOM 279 OH TYR A 19 0.282 2.374 -11.015 1.00 25.00 O ATOM 0 H TYR A 19 5.158 1.410 -14.403 1.00 25.00 H new ATOM 0 HA TYR A 19 6.732 1.282 -11.939 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.030 -0.873 -13.242 1.00 25.00 H new ATOM 0 HB3 TYR A 19 5.568 -0.809 -11.575 1.00 25.00 H new ATOM 0 HD1 TYR A 19 4.830 2.350 -11.344 1.00 25.00 H new ATOM 0 HD2 TYR A 19 2.678 -1.191 -12.546 1.00 25.00 H new ATOM 0 HE1 TYR A 19 2.652 3.457 -10.796 1.00 25.00 H new ATOM 0 HE2 TYR A 19 0.530 -0.088 -11.931 1.00 25.00 H new ATOM 0 HH TYR A 19 -0.469 1.767 -11.184 1.00 25.00 H new ATOM 289 N CYS A 20 7.932 0.250 -14.615 1.00 25.00 N ATOM 290 CA CYS A 20 8.989 -0.478 -15.343 1.00 25.00 C ATOM 291 C CYS A 20 10.113 0.460 -15.691 1.00 25.00 C ATOM 292 O CYS A 20 10.036 1.674 -15.495 1.00 25.00 O ATOM 293 CB CYS A 20 8.421 -1.047 -16.643 1.00 25.00 C ATOM 294 SG CYS A 20 7.222 -2.375 -16.392 1.00 25.00 S ATOM 0 H CYS A 20 7.539 1.031 -15.140 1.00 25.00 H new ATOM 0 HA CYS A 20 9.358 -1.283 -14.707 1.00 25.00 H new ATOM 0 HB2 CYS A 20 7.946 -0.242 -17.205 1.00 25.00 H new ATOM 0 HB3 CYS A 20 9.242 -1.421 -17.255 1.00 25.00 H new ATOM 299 N ASN A 21 11.188 -0.077 -16.264 1.00 25.00 N ATOM 300 CA ASN A 21 12.313 0.747 -16.681 1.00 25.00 C ATOM 301 C ASN A 21 11.912 1.606 -17.875 1.00 25.00 C ATOM 302 O ASN A 21 12.128 1.310 -19.032 1.00 25.00 O ATOM 303 CB ASN A 21 13.588 -0.082 -16.983 1.00 25.00 C ATOM 304 CG ASN A 21 14.824 0.775 -16.931 1.00 25.00 C ATOM 305 OD1 ASN A 21 15.827 0.448 -16.364 1.00 25.00 O ATOM 306 ND2 ASN A 21 14.796 1.960 -17.536 1.00 25.00 N ATOM 307 OXT ASN A 21 11.492 2.778 -17.519 1.00 25.00 O ATOM 0 H ASN A 21 11.301 -1.074 -16.448 1.00 25.00 H new ATOM 0 HA ASN A 21 12.571 1.397 -15.845 1.00 25.00 H new ATOM 0 HB2 ASN A 21 13.676 -0.894 -16.261 1.00 25.00 H new ATOM 0 HB3 ASN A 21 13.502 -0.540 -17.969 1.00 25.00 H new ATOM 0 HD21 ASN A 21 15.616 2.566 -17.510 1.00 25.00 H new ATOM 0 HD22 ASN A 21 13.954 2.263 -18.026 1.00 25.00 H new ATOM 316 N PHE B 1 -5.448 -3.158 -25.999 1.00 25.00 N ATOM 317 CA PHE B 1 -5.456 -3.059 -24.517 1.00 25.00 C ATOM 318 C PHE B 1 -6.613 -2.239 -23.977 1.00 25.00 C ATOM 319 O PHE B 1 -7.040 -1.274 -24.568 1.00 25.00 O ATOM 320 CB PHE B 1 -4.127 -2.429 -24.040 1.00 25.00 C ATOM 321 CG PHE B 1 -3.840 -2.581 -22.558 1.00 25.00 C ATOM 322 CD1 PHE B 1 -4.452 -1.736 -21.632 1.00 25.00 C ATOM 323 CD2 PHE B 1 -2.953 -3.576 -22.109 1.00 25.00 C ATOM 324 CE1 PHE B 1 -4.178 -1.876 -20.270 1.00 25.00 C ATOM 325 CE2 PHE B 1 -2.694 -3.719 -20.757 1.00 25.00 C ATOM 326 CZ PHE B 1 -3.297 -2.865 -19.834 1.00 25.00 C ATOM 0 H1 PHE B 1 -4.635 -3.730 -26.304 1.00 25.00 H new ATOM 0 H2 PHE B 1 -6.328 -3.608 -26.322 1.00 25.00 H new ATOM 0 H3 PHE B 1 -5.375 -2.205 -26.410 1.00 25.00 H new ATOM 0 HA PHE B 1 -5.574 -4.072 -24.134 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -3.308 -2.878 -24.601 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -4.137 -1.367 -24.286 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.138 -0.973 -21.969 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -2.473 -4.230 -22.821 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -4.648 -1.218 -19.554 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -2.023 -4.494 -20.416 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.082 -2.970 -18.781 1.00 25.00 H new ATOM 337 N VAL B 2 -7.153 -2.665 -22.822 1.00 25.00 N ATOM 338 CA VAL B 2 -8.251 -1.962 -22.144 1.00 25.00 C ATOM 339 C VAL B 2 -7.825 -1.661 -20.702 1.00 25.00 C ATOM 340 O VAL B 2 -7.405 -2.566 -19.971 1.00 25.00 O ATOM 341 CB VAL B 2 -9.552 -2.832 -22.126 1.00 25.00 C ATOM 342 CG1 VAL B 2 -10.724 -2.075 -21.449 1.00 25.00 C ATOM 343 CG2 VAL B 2 -9.948 -3.224 -23.571 1.00 25.00 C ATOM 0 H VAL B 2 -6.840 -3.505 -22.335 1.00 25.00 H new ATOM 0 HA VAL B 2 -8.464 -1.040 -22.684 1.00 25.00 H new ATOM 0 HB VAL B 2 -9.347 -3.733 -21.547 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -11.614 -2.705 -21.452 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -10.455 -1.832 -20.421 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -10.929 -1.156 -21.998 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -10.854 -3.829 -23.548 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -10.128 -2.322 -24.156 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -9.140 -3.797 -24.027 1.00 25.00 H new ATOM 353 N ASN B 3 -7.917 -0.391 -20.302 1.00 25.00 N ATOM 354 CA ASN B 3 -7.567 0.024 -18.925 1.00 25.00 C ATOM 355 C ASN B 3 -8.451 -0.762 -17.959 1.00 25.00 C ATOM 356 O ASN B 3 -9.658 -0.811 -18.135 1.00 25.00 O ATOM 357 CB ASN B 3 -7.808 1.520 -18.710 1.00 25.00 C ATOM 358 CG ASN B 3 -6.803 2.398 -19.419 1.00 25.00 C ATOM 359 OD1 ASN B 3 -5.739 1.970 -19.840 1.00 25.00 O ATOM 360 ND2 ASN B 3 -7.154 3.659 -19.545 1.00 25.00 N ATOM 0 H ASN B 3 -8.229 0.372 -20.903 1.00 25.00 H new ATOM 0 HA ASN B 3 -6.509 -0.174 -18.754 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -8.810 1.773 -19.058 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -7.778 1.735 -17.642 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -6.529 4.319 -20.008 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -8.052 3.977 -19.180 1.00 25.00 H new ATOM 367 N GLN B 4 -7.858 -1.404 -16.964 1.00 25.00 N ATOM 368 CA GLN B 4 -8.621 -2.292 -16.078 1.00 25.00 C ATOM 369 C GLN B 4 -8.053 -2.328 -14.658 1.00 25.00 C ATOM 370 O GLN B 4 -6.993 -1.771 -14.389 1.00 25.00 O ATOM 371 CB GLN B 4 -8.623 -3.721 -16.685 1.00 25.00 C ATOM 372 CG GLN B 4 -7.226 -4.325 -16.824 1.00 25.00 C ATOM 373 CD GLN B 4 -7.228 -5.628 -17.582 1.00 25.00 C ATOM 374 OE1 GLN B 4 -7.243 -6.706 -16.981 1.00 25.00 O ATOM 375 NE2 GLN B 4 -7.195 -5.555 -18.898 1.00 25.00 N ATOM 0 H GLN B 4 -6.864 -1.334 -16.745 1.00 25.00 H new ATOM 0 HA GLN B 4 -9.637 -1.905 -16.002 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -9.232 -4.373 -16.058 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.096 -3.690 -17.666 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -6.576 -3.614 -17.334 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -6.804 -4.487 -15.832 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -7.184 -4.645 -19.358 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -7.181 -6.409 -19.456 1.00 25.00 H new ATOM 384 N HIS B 5 -8.724 -3.060 -13.766 1.00 25.00 N ATOM 385 CA HIS B 5 -8.185 -3.307 -12.423 1.00 25.00 C ATOM 386 C HIS B 5 -7.153 -4.422 -12.576 1.00 25.00 C ATOM 387 O HIS B 5 -7.427 -5.412 -13.257 1.00 25.00 O ATOM 388 CB HIS B 5 -9.282 -3.775 -11.445 1.00 25.00 C ATOM 389 CG HIS B 5 -10.270 -2.715 -11.094 1.00 25.00 C ATOM 390 ND1 HIS B 5 -10.068 -1.792 -10.070 1.00 25.00 N ATOM 391 CD2 HIS B 5 -11.488 -2.409 -11.600 1.00 25.00 C ATOM 392 CE1 HIS B 5 -11.103 -0.974 -10.026 1.00 25.00 C ATOM 393 NE2 HIS B 5 -11.971 -1.337 -10.924 1.00 25.00 N ATOM 0 H HIS B 5 -9.632 -3.489 -13.944 1.00 25.00 H new ATOM 0 HA HIS B 5 -7.758 -2.389 -12.019 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -9.811 -4.620 -11.885 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -8.810 -4.136 -10.531 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -9.255 -1.755 -9.456 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -11.989 -2.929 -12.403 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.212 -0.137 -9.352 1.00 25.00 H new ATOM 402 N LEU B 6 -6.000 -4.292 -11.955 1.00 25.00 N ATOM 403 CA LEU B 6 -4.997 -5.339 -11.951 1.00 25.00 C ATOM 404 C LEU B 6 -4.634 -5.615 -10.507 1.00 25.00 C ATOM 405 O LEU B 6 -4.268 -4.721 -9.771 1.00 25.00 O ATOM 406 CB LEU B 6 -3.728 -4.899 -12.678 1.00 25.00 C ATOM 407 CG LEU B 6 -3.635 -4.863 -14.228 1.00 25.00 C ATOM 408 CD1 LEU B 6 -4.339 -6.036 -14.897 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.148 -3.563 -14.811 1.00 25.00 C ATOM 0 H LEU B 6 -5.730 -3.456 -11.437 1.00 25.00 H new ATOM 0 HA LEU B 6 -5.399 -6.218 -12.455 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.498 -3.893 -12.326 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -2.926 -5.550 -12.331 1.00 25.00 H new ATOM 0 HG LEU B 6 -2.569 -4.944 -14.443 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -4.237 -5.952 -15.979 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -3.889 -6.970 -14.561 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -5.396 -6.026 -14.630 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -4.060 -3.591 -15.897 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -5.194 -3.428 -14.535 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -3.560 -2.732 -14.421 1.00 25.00 H new ATOM 421 N CYS B 7 -4.780 -6.864 -10.084 1.00 25.00 N ATOM 422 CA CYS B 7 -4.573 -7.223 -8.698 1.00 25.00 C ATOM 423 C CYS B 7 -3.836 -8.552 -8.596 1.00 25.00 C ATOM 424 O CYS B 7 -4.041 -9.450 -9.413 1.00 25.00 O ATOM 425 CB CYS B 7 -5.939 -7.322 -8.019 1.00 25.00 C ATOM 426 SG CYS B 7 -5.881 -7.234 -6.209 1.00 25.00 S ATOM 0 H CYS B 7 -5.042 -7.644 -10.687 1.00 25.00 H new ATOM 0 HA CYS B 7 -3.964 -6.464 -8.206 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -6.575 -6.518 -8.390 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -6.409 -8.261 -8.311 1.00 25.00 H new ATOM 431 N GLY B 8 -2.951 -8.690 -7.612 1.00 25.00 N ATOM 432 CA GLY B 8 -2.172 -9.914 -7.496 1.00 25.00 C ATOM 433 C GLY B 8 -1.367 -10.181 -8.759 1.00 25.00 C ATOM 434 O GLY B 8 -0.850 -9.265 -9.394 1.00 25.00 O ATOM 0 H GLY B 8 -2.760 -7.986 -6.900 1.00 25.00 H new ATOM 0 HA2 GLY B 8 -1.498 -9.839 -6.642 1.00 25.00 H new ATOM 0 HA3 GLY B 8 -2.839 -10.755 -7.303 1.00 25.00 H new ATOM 438 N SER B 9 -1.310 -11.441 -9.166 1.00 25.00 N ATOM 439 CA SER B 9 -0.555 -11.844 -10.368 1.00 25.00 C ATOM 440 C SER B 9 -1.011 -11.162 -11.683 1.00 25.00 C ATOM 441 O SER B 9 -0.312 -11.194 -12.684 1.00 25.00 O ATOM 442 CB SER B 9 -0.640 -13.352 -10.541 1.00 25.00 C ATOM 443 OG SER B 9 0.265 -13.821 -11.518 1.00 25.00 O ATOM 0 H SER B 9 -1.775 -12.212 -8.687 1.00 25.00 H new ATOM 0 HA SER B 9 0.469 -11.513 -10.193 1.00 25.00 H new ATOM 0 HB2 SER B 9 -0.431 -13.839 -9.589 1.00 25.00 H new ATOM 0 HB3 SER B 9 -1.656 -13.628 -10.824 1.00 25.00 H new ATOM 0 HG SER B 9 0.490 -13.092 -12.133 1.00 25.00 H new ATOM 449 N HIS B 10 -2.182 -10.534 -11.693 1.00 25.00 N ATOM 450 CA HIS B 10 -2.657 -9.845 -12.904 1.00 25.00 C ATOM 451 C HIS B 10 -1.769 -8.632 -13.171 1.00 25.00 C ATOM 452 O HIS B 10 -1.582 -8.232 -14.320 1.00 25.00 O ATOM 453 CB HIS B 10 -4.120 -9.417 -12.760 1.00 25.00 C ATOM 454 CG HIS B 10 -5.038 -10.050 -13.766 1.00 25.00 C ATOM 455 ND1 HIS B 10 -5.793 -9.331 -14.693 1.00 25.00 N ATOM 456 CD2 HIS B 10 -5.340 -11.355 -14.014 1.00 25.00 C ATOM 457 CE1 HIS B 10 -6.484 -10.188 -15.441 1.00 25.00 C ATOM 458 NE2 HIS B 10 -6.217 -11.406 -15.061 1.00 25.00 N ATOM 0 H HIS B 10 -2.815 -10.483 -10.895 1.00 25.00 H new ATOM 0 HA HIS B 10 -2.599 -10.534 -13.747 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -4.466 -9.669 -11.757 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -4.183 -8.333 -12.856 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -4.952 -12.206 -13.474 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -7.160 -9.917 -16.238 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -6.599 -12.256 -15.476 1.00 25.00 H new ATOM 467 N LEU B 11 -1.227 -8.050 -12.109 1.00 25.00 N ATOM 468 CA LEU B 11 -0.410 -6.846 -12.236 1.00 25.00 C ATOM 469 C LEU B 11 0.904 -7.174 -12.951 1.00 25.00 C ATOM 470 O LEU B 11 1.261 -6.512 -13.915 1.00 25.00 O ATOM 471 CB LEU B 11 -0.147 -6.253 -10.846 1.00 25.00 C ATOM 472 CG LEU B 11 -0.404 -4.736 -10.691 1.00 25.00 C ATOM 473 CD1 LEU B 11 -0.624 -4.441 -9.216 1.00 25.00 C ATOM 474 CD2 LEU B 11 0.739 -3.884 -11.223 1.00 25.00 C ATOM 0 H LEU B 11 -1.336 -8.389 -11.153 1.00 25.00 H new ATOM 0 HA LEU B 11 -0.943 -6.106 -12.833 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -0.770 -6.781 -10.125 1.00 25.00 H new ATOM 0 HB3 LEU B 11 0.890 -6.454 -10.579 1.00 25.00 H new ATOM 0 HG LEU B 11 -1.282 -4.478 -11.283 1.00 25.00 H new ATOM 0 HD11 LEU B 11 -0.808 -3.375 -9.082 1.00 25.00 H new ATOM 0 HD12 LEU B 11 -1.484 -5.006 -8.856 1.00 25.00 H new ATOM 0 HD13 LEU B 11 0.262 -4.731 -8.651 1.00 25.00 H new ATOM 0 HD21 LEU B 11 0.501 -2.829 -11.087 1.00 25.00 H new ATOM 0 HD22 LEU B 11 1.654 -4.122 -10.680 1.00 25.00 H new ATOM 0 HD23 LEU B 11 0.883 -4.089 -12.284 1.00 25.00 H new ATOM 486 N VAL B 12 1.591 -8.221 -12.514 1.00 25.00 N ATOM 487 CA VAL B 12 2.857 -8.609 -13.157 1.00 25.00 C ATOM 488 C VAL B 12 2.636 -9.098 -14.590 1.00 25.00 C ATOM 489 O VAL B 12 3.478 -8.885 -15.442 1.00 25.00 O ATOM 490 CB VAL B 12 3.646 -9.673 -12.313 1.00 25.00 C ATOM 491 CG1 VAL B 12 4.067 -9.063 -10.963 1.00 25.00 C ATOM 492 CG2 VAL B 12 2.822 -10.943 -12.068 1.00 25.00 C ATOM 0 H VAL B 12 1.307 -8.812 -11.733 1.00 25.00 H new ATOM 0 HA VAL B 12 3.472 -7.710 -13.203 1.00 25.00 H new ATOM 0 HB VAL B 12 4.528 -9.956 -12.887 1.00 25.00 H new ATOM 0 HG11 VAL B 12 4.614 -9.806 -10.383 1.00 25.00 H new ATOM 0 HG12 VAL B 12 4.706 -8.198 -11.138 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.180 -8.753 -10.411 1.00 25.00 H new ATOM 0 HG21 VAL B 12 3.408 -11.650 -11.481 1.00 25.00 H new ATOM 0 HG22 VAL B 12 1.912 -10.687 -11.525 1.00 25.00 H new ATOM 0 HG23 VAL B 12 2.559 -11.396 -13.024 1.00 25.00 H new ATOM 502 N GLU B 13 1.488 -9.687 -14.882 1.00 25.00 N ATOM 503 CA GLU B 13 1.198 -10.092 -16.260 1.00 25.00 C ATOM 504 C GLU B 13 0.999 -8.872 -17.146 1.00 25.00 C ATOM 505 O GLU B 13 1.510 -8.825 -18.259 1.00 25.00 O ATOM 506 CB GLU B 13 -0.060 -10.957 -16.306 1.00 25.00 C ATOM 507 CG GLU B 13 0.195 -12.373 -15.842 1.00 25.00 C ATOM 508 CD GLU B 13 -1.066 -13.188 -15.752 1.00 25.00 C ATOM 509 OE1 GLU B 13 -2.006 -13.060 -16.486 1.00 25.00 O ATOM 510 OE2 GLU B 13 -1.063 -14.053 -14.796 1.00 25.00 O ATOM 0 H GLU B 13 0.753 -9.895 -14.206 1.00 25.00 H new ATOM 0 HA GLU B 13 2.048 -10.667 -16.628 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -0.830 -10.506 -15.680 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -0.447 -10.976 -17.325 1.00 25.00 H new ATOM 0 HG2 GLU B 13 0.888 -12.858 -16.530 1.00 25.00 H new ATOM 0 HG3 GLU B 13 0.679 -12.350 -14.866 1.00 25.00 H new ATOM 518 N ALA B 14 0.304 -7.868 -16.637 1.00 25.00 N ATOM 519 CA ALA B 14 0.075 -6.650 -17.406 1.00 25.00 C ATOM 520 C ALA B 14 1.417 -5.953 -17.649 1.00 25.00 C ATOM 521 O ALA B 14 1.671 -5.425 -18.727 1.00 25.00 O ATOM 522 CB ALA B 14 -0.887 -5.738 -16.661 1.00 25.00 C ATOM 0 H ALA B 14 -0.109 -7.869 -15.704 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.374 -6.896 -18.368 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.052 -4.831 -17.242 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -1.836 -6.253 -16.514 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -0.463 -5.476 -15.692 1.00 25.00 H new ATOM 528 N LEU B 15 2.278 -5.945 -16.644 1.00 25.00 N ATOM 529 CA LEU B 15 3.588 -5.334 -16.774 1.00 25.00 C ATOM 530 C LEU B 15 4.474 -6.116 -17.726 1.00 25.00 C ATOM 531 O LEU B 15 5.208 -5.538 -18.500 1.00 25.00 O ATOM 532 CB LEU B 15 4.268 -5.199 -15.416 1.00 25.00 C ATOM 533 CG LEU B 15 3.601 -4.230 -14.438 1.00 25.00 C ATOM 534 CD1 LEU B 15 4.428 -4.118 -13.157 1.00 25.00 C ATOM 535 CD2 LEU B 15 3.407 -2.873 -15.074 1.00 25.00 C ATOM 0 H LEU B 15 2.092 -6.355 -15.729 1.00 25.00 H new ATOM 0 HA LEU B 15 3.438 -4.337 -17.189 1.00 25.00 H new ATOM 0 HB2 LEU B 15 4.311 -6.184 -14.951 1.00 25.00 H new ATOM 0 HB3 LEU B 15 5.297 -4.876 -15.575 1.00 25.00 H new ATOM 0 HG LEU B 15 2.617 -4.622 -14.180 1.00 25.00 H new ATOM 0 HD11 LEU B 15 3.942 -3.425 -12.470 1.00 25.00 H new ATOM 0 HD12 LEU B 15 4.507 -5.099 -12.688 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.425 -3.750 -13.399 1.00 25.00 H new ATOM 0 HD21 LEU B 15 2.931 -2.201 -14.360 1.00 25.00 H new ATOM 0 HD22 LEU B 15 4.375 -2.466 -15.366 1.00 25.00 H new ATOM 0 HD23 LEU B 15 2.774 -2.972 -15.956 1.00 25.00 H new ATOM 547 N TYR B 16 4.360 -7.437 -17.703 1.00 25.00 N ATOM 548 CA TYR B 16 5.116 -8.271 -18.635 1.00 25.00 C ATOM 549 C TYR B 16 4.724 -7.908 -20.063 1.00 25.00 C ATOM 550 O TYR B 16 5.579 -7.769 -20.923 1.00 25.00 O ATOM 551 CB TYR B 16 4.819 -9.757 -18.385 1.00 25.00 C ATOM 552 CG TYR B 16 5.296 -10.654 -19.517 1.00 25.00 C ATOM 553 CD1 TYR B 16 6.645 -11.054 -19.614 1.00 25.00 C ATOM 554 CD2 TYR B 16 4.390 -11.089 -20.514 1.00 25.00 C ATOM 555 CE1 TYR B 16 7.084 -11.875 -20.701 1.00 25.00 C ATOM 556 CE2 TYR B 16 4.832 -11.929 -21.583 1.00 25.00 C ATOM 557 CZ TYR B 16 6.181 -12.303 -21.663 1.00 25.00 C ATOM 558 OH TYR B 16 6.628 -13.100 -22.689 1.00 25.00 O ATOM 0 H TYR B 16 3.760 -7.952 -17.059 1.00 25.00 H new ATOM 0 HA TYR B 16 6.181 -8.096 -18.485 1.00 25.00 H new ATOM 0 HB2 TYR B 16 5.298 -10.067 -17.456 1.00 25.00 H new ATOM 0 HB3 TYR B 16 3.746 -9.890 -18.250 1.00 25.00 H new ATOM 0 HD1 TYR B 16 7.353 -10.738 -18.862 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.355 -10.783 -20.467 1.00 25.00 H new ATOM 0 HE1 TYR B 16 8.123 -12.162 -20.773 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.129 -12.274 -22.327 1.00 25.00 H new ATOM 0 HH TYR B 16 5.880 -13.319 -23.283 1.00 25.00 H new ATOM 568 N LEU B 17 3.429 -7.713 -20.288 1.00 25.00 N ATOM 569 CA LEU B 17 2.940 -7.346 -21.614 1.00 25.00 C ATOM 570 C LEU B 17 3.361 -5.937 -22.027 1.00 25.00 C ATOM 571 O LEU B 17 3.755 -5.706 -23.163 1.00 25.00 O ATOM 572 CB LEU B 17 1.413 -7.402 -21.641 1.00 25.00 C ATOM 573 CG LEU B 17 0.817 -8.822 -21.682 1.00 25.00 C ATOM 574 CD1 LEU B 17 -0.691 -8.752 -21.417 1.00 25.00 C ATOM 575 CD2 LEU B 17 1.069 -9.484 -23.039 1.00 25.00 C ATOM 0 H LEU B 17 2.704 -7.802 -19.576 1.00 25.00 H new ATOM 0 HA LEU B 17 3.377 -8.060 -22.312 1.00 25.00 H new ATOM 0 HB2 LEU B 17 1.029 -6.888 -20.760 1.00 25.00 H new ATOM 0 HB3 LEU B 17 1.059 -6.850 -22.511 1.00 25.00 H new ATOM 0 HG LEU B 17 1.302 -9.422 -20.912 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.113 -9.757 -21.446 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -0.868 -8.313 -20.435 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -1.166 -8.137 -22.181 1.00 25.00 H new ATOM 0 HD21 LEU B 17 0.638 -10.485 -23.041 1.00 25.00 H new ATOM 0 HD22 LEU B 17 0.606 -8.888 -23.826 1.00 25.00 H new ATOM 0 HD23 LEU B 17 2.142 -9.551 -23.218 1.00 25.00 H new ATOM 587 N VAL B 18 3.215 -4.974 -21.127 1.00 25.00 N ATOM 588 CA VAL B 18 3.374 -3.563 -21.493 1.00 25.00 C ATOM 589 C VAL B 18 4.835 -3.100 -21.509 1.00 25.00 C ATOM 590 O VAL B 18 5.185 -2.112 -22.166 1.00 25.00 O ATOM 591 CB VAL B 18 2.485 -2.664 -20.562 1.00 25.00 C ATOM 592 CG1 VAL B 18 3.176 -2.289 -19.294 1.00 25.00 C ATOM 593 CG2 VAL B 18 2.024 -1.436 -21.308 1.00 25.00 C ATOM 0 H VAL B 18 2.989 -5.136 -20.146 1.00 25.00 H new ATOM 0 HA VAL B 18 3.030 -3.455 -22.521 1.00 25.00 H new ATOM 0 HB VAL B 18 1.615 -3.256 -20.277 1.00 25.00 H new ATOM 0 HG11 VAL B 18 2.515 -1.668 -18.689 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.434 -3.191 -18.739 1.00 25.00 H new ATOM 0 HG13 VAL B 18 4.085 -1.733 -19.525 1.00 25.00 H new ATOM 0 HG21 VAL B 18 1.408 -0.821 -20.651 1.00 25.00 H new ATOM 0 HG22 VAL B 18 2.891 -0.862 -21.635 1.00 25.00 H new ATOM 0 HG23 VAL B 18 1.439 -1.737 -22.177 1.00 25.00 H new ATOM 603 N CYS B 19 5.694 -3.829 -20.796 1.00 25.00 N ATOM 604 CA CYS B 19 7.116 -3.477 -20.688 1.00 25.00 C ATOM 605 C CYS B 19 8.037 -4.430 -21.433 1.00 25.00 C ATOM 606 O CYS B 19 9.037 -4.003 -22.017 1.00 25.00 O ATOM 607 CB CYS B 19 7.530 -3.431 -19.222 1.00 25.00 C ATOM 608 SG CYS B 19 6.338 -2.488 -18.195 1.00 25.00 S ATOM 0 H CYS B 19 5.432 -4.670 -20.282 1.00 25.00 H new ATOM 0 HA CYS B 19 7.222 -2.498 -21.155 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.613 -4.448 -18.838 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.517 -2.977 -19.139 1.00 25.00 H new ATOM 613 N GLY B 20 7.695 -5.713 -21.443 1.00 25.00 N ATOM 614 CA GLY B 20 8.437 -6.681 -22.228 1.00 25.00 C ATOM 615 C GLY B 20 9.911 -6.787 -21.888 1.00 25.00 C ATOM 616 O GLY B 20 10.302 -7.184 -20.787 1.00 25.00 O ATOM 0 H GLY B 20 6.912 -6.102 -20.918 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.978 -7.661 -22.097 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.340 -6.422 -23.282 1.00 25.00 H new ATOM 620 N GLU B 21 10.738 -6.383 -22.842 1.00 25.00 N ATOM 621 CA GLU B 21 12.193 -6.399 -22.688 1.00 25.00 C ATOM 622 C GLU B 21 12.660 -5.457 -21.573 1.00 25.00 C ATOM 623 O GLU B 21 13.755 -5.598 -21.058 1.00 25.00 O ATOM 624 CB GLU B 21 12.849 -5.952 -24.002 1.00 25.00 C ATOM 625 CG GLU B 21 12.535 -6.851 -25.181 1.00 25.00 C ATOM 626 CD GLU B 21 13.272 -6.437 -26.431 1.00 25.00 C ATOM 627 OE1 GLU B 21 13.599 -5.311 -26.660 1.00 25.00 O ATOM 628 OE2 GLU B 21 13.547 -7.417 -27.226 1.00 25.00 O ATOM 0 H GLU B 21 10.423 -6.034 -23.747 1.00 25.00 H new ATOM 0 HA GLU B 21 12.484 -7.417 -22.429 1.00 25.00 H new ATOM 0 HB2 GLU B 21 12.522 -4.938 -24.233 1.00 25.00 H new ATOM 0 HB3 GLU B 21 13.930 -5.915 -23.863 1.00 25.00 H new ATOM 0 HG2 GLU B 21 12.798 -7.879 -24.931 1.00 25.00 H new ATOM 0 HG3 GLU B 21 11.462 -6.834 -25.372 1.00 25.00 H new ATOM 636 N ARG B 22 11.830 -4.485 -21.212 1.00 25.00 N ATOM 637 CA ARG B 22 12.174 -3.495 -20.177 1.00 25.00 C ATOM 638 C ARG B 22 11.348 -3.744 -18.927 1.00 25.00 C ATOM 639 O ARG B 22 10.923 -2.799 -18.252 1.00 25.00 O ATOM 640 CB ARG B 22 11.929 -2.089 -20.709 1.00 25.00 C ATOM 641 CG ARG B 22 12.676 -1.814 -22.006 1.00 25.00 C ATOM 642 CD ARG B 22 13.216 -0.404 -22.008 1.00 25.00 C ATOM 643 NE ARG B 22 14.464 -0.332 -21.233 1.00 25.00 N ATOM 644 CZ ARG B 22 15.169 0.765 -20.996 1.00 25.00 C ATOM 645 NH1 ARG B 22 14.800 1.944 -21.439 1.00 25.00 N ATOM 646 NH2 ARG B 22 16.270 0.674 -20.298 1.00 25.00 N ATOM 0 H ARG B 22 10.904 -4.354 -21.620 1.00 25.00 H new ATOM 0 HA ARG B 22 13.229 -3.593 -19.920 1.00 25.00 H new ATOM 0 HB2 ARG B 22 10.861 -1.948 -20.873 1.00 25.00 H new ATOM 0 HB3 ARG B 22 12.235 -1.362 -19.957 1.00 25.00 H new ATOM 0 HG2 ARG B 22 13.494 -2.525 -22.120 1.00 25.00 H new ATOM 0 HG3 ARG B 22 12.009 -1.957 -22.856 1.00 25.00 H new ATOM 0 HD2 ARG B 22 13.397 -0.079 -23.032 1.00 25.00 H new ATOM 0 HD3 ARG B 22 12.477 0.276 -21.584 1.00 25.00 H new ATOM 0 HE ARG B 22 14.819 -1.205 -20.843 1.00 25.00 H new ATOM 0 HH11 ARG B 22 13.944 2.038 -21.986 1.00 25.00 H new ATOM 0 HH12 ARG B 22 15.369 2.766 -21.236 1.00 25.00 H new ATOM 0 HH21 ARG B 22 16.576 -0.232 -19.944 1.00 25.00 H new ATOM 0 HH22 ARG B 22 16.823 1.509 -20.107 1.00 25.00 H new ATOM 660 N GLY B 23 11.094 -5.018 -18.661 1.00 25.00 N ATOM 661 CA GLY B 23 10.306 -5.412 -17.514 1.00 25.00 C ATOM 662 C GLY B 23 10.690 -4.857 -16.161 1.00 25.00 C ATOM 663 O GLY B 23 11.783 -4.341 -15.915 1.00 25.00 O ATOM 0 H GLY B 23 11.427 -5.796 -19.231 1.00 25.00 H new ATOM 0 HA2 GLY B 23 9.271 -5.131 -17.708 1.00 25.00 H new ATOM 0 HA3 GLY B 23 10.334 -6.500 -17.448 1.00 25.00 H new ATOM 667 N PHE B 24 9.726 -4.981 -15.279 1.00 25.00 N ATOM 668 CA PHE B 24 9.845 -4.577 -13.895 1.00 25.00 C ATOM 669 C PHE B 24 10.803 -5.476 -13.143 1.00 25.00 C ATOM 670 O PHE B 24 11.213 -6.517 -13.641 1.00 25.00 O ATOM 671 CB PHE B 24 8.451 -4.705 -13.266 1.00 25.00 C ATOM 672 CG PHE B 24 7.884 -6.104 -13.341 1.00 25.00 C ATOM 673 CD1 PHE B 24 7.252 -6.559 -14.522 1.00 25.00 C ATOM 674 CD2 PHE B 24 7.966 -6.978 -12.237 1.00 25.00 C ATOM 675 CE1 PHE B 24 6.759 -7.865 -14.623 1.00 25.00 C ATOM 676 CE2 PHE B 24 7.470 -8.307 -12.326 1.00 25.00 C ATOM 677 CZ PHE B 24 6.879 -8.746 -13.530 1.00 25.00 C ATOM 0 H PHE B 24 8.814 -5.375 -15.509 1.00 25.00 H new ATOM 0 HA PHE B 24 10.226 -3.557 -13.842 1.00 25.00 H new ATOM 0 HB2 PHE B 24 8.502 -4.397 -12.222 1.00 25.00 H new ATOM 0 HB3 PHE B 24 7.770 -4.018 -13.768 1.00 25.00 H new ATOM 0 HD1 PHE B 24 7.148 -5.887 -15.361 1.00 25.00 H new ATOM 0 HD2 PHE B 24 8.410 -6.634 -11.315 1.00 25.00 H new ATOM 0 HE1 PHE B 24 6.288 -8.197 -15.536 1.00 25.00 H new ATOM 0 HE2 PHE B 24 7.545 -8.975 -11.480 1.00 25.00 H new ATOM 0 HZ PHE B 24 6.518 -9.760 -13.614 1.00 25.00 H new