USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 370 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 91 GLN : amide:sc= 0.529 K(o=0.53,f=-0.12) USER MOD Single : A 95 LYS NZ :NH3+ 172:sc= -0.0159 (180deg=-0.142) USER MOD Single : A 96 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 SER OG : rot 34:sc= 0.427 USER MOD Single : A 98 TYR OH : rot 179:sc= 1.4 USER MOD Single : A 102 ASN : amide:sc= 0.723 K(o=0.72,f=-0.058) USER MOD Single : A 105 THR OG1 : rot 34:sc= 1.07 USER MOD Single : A 106 LYS NZ :NH3+ 177:sc= 1.29 (180deg=1.24) USER MOD Single : A 107 THR OG1 : rot 31:sc= 0.752 USER MOD Single : A 109 THR OG1 : rot -160:sc=-0.00195 USER MOD Single : A 111 GLN : amide:sc= 0.0261 K(o=0.026,f=-3.3!) USER MOD Single : A 114 THR OG1 : rot 26:sc= 0.744 USER MOD Single : A 119 LYS NZ :NH3+ -176:sc= 1.31 (180deg=1.22) USER MOD Single : A 120 LYS NZ :NH3+ 168:sc= 2.47 (180deg=2.28) USER MOD Single : A 122 MET CE :methyl -167:sc= -0.0166 (180deg=-0.283) USER MOD Single : A 125 GLN : amide:sc= 0.74 K(o=0.74,f=-0.45) USER MOD Single : A 127 LYS NZ :NH3+ -167:sc= 0.972 (180deg=0.776) USER MOD Single : A 128 SER OG : rot 180:sc= 0 USER MOD Single : A 135 LYS NZ :NH3+ 173:sc= 0.37 (180deg=0.0704) USER MOD Single : A 136 GLN : amide:sc= -0.167 X(o=-0.17,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 90 -7.475 -5.853 -8.435 1.00 0.00 N ATOM 2 CA ALA A 90 -6.952 -5.366 -7.146 1.00 0.00 C ATOM 3 C ALA A 90 -5.527 -4.847 -7.318 1.00 0.00 C ATOM 4 O ALA A 90 -4.906 -5.082 -8.356 1.00 0.00 O ATOM 5 CB ALA A 90 -6.989 -6.482 -6.100 1.00 0.00 C ATOM 0 HA ALA A 90 -7.583 -4.547 -6.801 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -6.600 -6.107 -5.154 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -8.017 -6.817 -5.962 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -6.377 -7.318 -6.438 1.00 0.00 H new ATOM 13 N GLN A 91 -5.016 -4.142 -6.299 1.00 0.00 N ATOM 14 CA GLN A 91 -3.666 -3.589 -6.322 1.00 0.00 C ATOM 15 C GLN A 91 -2.986 -3.862 -4.984 1.00 0.00 C ATOM 16 O GLN A 91 -3.659 -4.084 -3.978 1.00 0.00 O ATOM 17 CB GLN A 91 -3.733 -2.077 -6.585 1.00 0.00 C ATOM 18 CG GLN A 91 -4.122 -1.799 -8.043 1.00 0.00 C ATOM 19 CD GLN A 91 -2.976 -2.131 -8.995 1.00 0.00 C ATOM 20 OE1 GLN A 91 -2.072 -1.323 -9.183 1.00 0.00 O ATOM 21 NE2 GLN A 91 -3.013 -3.320 -9.595 1.00 0.00 N ATOM 0 H GLN A 91 -5.530 -3.943 -5.441 1.00 0.00 H new ATOM 0 HA GLN A 91 -3.089 -4.059 -7.118 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -4.460 -1.618 -5.915 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -2.767 -1.621 -6.368 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -4.999 -2.390 -8.307 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -4.398 -0.750 -8.154 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -3.784 -3.961 -9.409 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -2.270 -3.589 -10.240 1.00 0.00 H new ATOM 30 N ARG A 92 -1.650 -3.847 -4.976 1.00 0.00 N ATOM 31 CA ARG A 92 -0.881 -4.090 -3.766 1.00 0.00 C ATOM 32 C ARG A 92 -0.944 -2.853 -2.861 1.00 0.00 C ATOM 33 O ARG A 92 -1.003 -1.729 -3.362 1.00 0.00 O ATOM 34 CB ARG A 92 0.571 -4.405 -4.143 1.00 0.00 C ATOM 35 CG ARG A 92 0.636 -5.725 -4.916 1.00 0.00 C ATOM 36 CD ARG A 92 2.093 -6.063 -5.234 1.00 0.00 C ATOM 37 NE ARG A 92 2.189 -7.322 -5.983 1.00 0.00 N ATOM 38 CZ ARG A 92 3.358 -7.846 -6.394 1.00 0.00 C ATOM 39 NH1 ARG A 92 4.510 -7.218 -6.121 1.00 0.00 N ATOM 40 NH2 ARG A 92 3.372 -8.999 -7.074 1.00 0.00 N ATOM 0 H ARG A 92 -1.081 -3.667 -5.803 1.00 0.00 H new ATOM 0 HA ARG A 92 -1.299 -4.940 -3.226 1.00 0.00 H new ATOM 0 HB2 ARG A 92 0.981 -3.598 -4.750 1.00 0.00 H new ATOM 0 HB3 ARG A 92 1.183 -4.470 -3.243 1.00 0.00 H new ATOM 0 HG2 ARG A 92 0.187 -6.525 -4.328 1.00 0.00 H new ATOM 0 HG3 ARG A 92 0.061 -5.646 -5.839 1.00 0.00 H new ATOM 0 HD2 ARG A 92 2.539 -5.255 -5.814 1.00 0.00 H new ATOM 0 HD3 ARG A 92 2.662 -6.142 -4.308 1.00 0.00 H new ATOM 0 HE ARG A 92 1.328 -7.823 -6.202 1.00 0.00 H new ATOM 0 HH11 ARG A 92 4.502 -6.341 -5.601 1.00 0.00 H new ATOM 0 HH12 ARG A 92 5.395 -7.617 -6.434 1.00 0.00 H new ATOM 0 HH21 ARG A 92 2.497 -9.480 -7.280 1.00 0.00 H new ATOM 0 HH22 ARG A 92 4.258 -9.396 -7.386 1.00 0.00 H new ATOM 54 N PRO A 93 -0.930 -3.048 -1.524 1.00 0.00 N ATOM 55 CA PRO A 93 -0.963 -1.951 -0.576 1.00 0.00 C ATOM 56 C PRO A 93 0.320 -1.121 -0.672 1.00 0.00 C ATOM 57 O PRO A 93 1.285 -1.540 -1.308 1.00 0.00 O ATOM 58 CB PRO A 93 -1.095 -2.602 0.805 1.00 0.00 C ATOM 59 CG PRO A 93 -0.874 -4.107 0.608 1.00 0.00 C ATOM 60 CD PRO A 93 -0.884 -4.357 -0.900 1.00 0.00 C ATOM 0 HA PRO A 93 -1.790 -1.269 -0.773 1.00 0.00 H new ATOM 0 HB2 PRO A 93 -0.361 -2.191 1.498 1.00 0.00 H new ATOM 0 HB3 PRO A 93 -2.079 -2.408 1.231 1.00 0.00 H new ATOM 0 HG2 PRO A 93 0.074 -4.420 1.046 1.00 0.00 H new ATOM 0 HG3 PRO A 93 -1.658 -4.681 1.101 1.00 0.00 H new ATOM 0 HD2 PRO A 93 0.005 -4.906 -1.210 1.00 0.00 H new ATOM 0 HD3 PRO A 93 -1.746 -4.958 -1.190 1.00 0.00 H new ATOM 68 N ALA A 94 0.317 0.060 -0.029 1.00 0.00 N ATOM 69 CA ALA A 94 1.470 0.956 -0.019 1.00 0.00 C ATOM 70 C ALA A 94 1.939 1.239 -1.447 1.00 0.00 C ATOM 71 O ALA A 94 3.037 0.852 -1.831 1.00 0.00 O ATOM 72 CB ALA A 94 2.592 0.335 0.816 1.00 0.00 C ATOM 0 H ALA A 94 -0.485 0.412 0.494 1.00 0.00 H new ATOM 0 HA ALA A 94 1.185 1.907 0.431 1.00 0.00 H new ATOM 0 HB1 ALA A 94 3.453 1.004 0.824 1.00 0.00 H new ATOM 0 HB2 ALA A 94 2.243 0.181 1.837 1.00 0.00 H new ATOM 0 HB3 ALA A 94 2.880 -0.623 0.383 1.00 0.00 H new ATOM 78 N LYS A 95 1.095 1.917 -2.230 1.00 0.00 N ATOM 79 CA LYS A 95 1.412 2.242 -3.614 1.00 0.00 C ATOM 80 C LYS A 95 2.321 3.474 -3.693 1.00 0.00 C ATOM 81 O LYS A 95 2.788 3.819 -4.777 1.00 0.00 O ATOM 82 CB LYS A 95 0.110 2.492 -4.384 1.00 0.00 C ATOM 83 CG LYS A 95 -0.713 1.200 -4.446 1.00 0.00 C ATOM 84 CD LYS A 95 -1.973 1.420 -5.298 1.00 0.00 C ATOM 85 CE LYS A 95 -3.199 1.612 -4.398 1.00 0.00 C ATOM 86 NZ LYS A 95 -3.092 2.845 -3.597 1.00 0.00 N ATOM 0 H LYS A 95 0.182 2.251 -1.921 1.00 0.00 H new ATOM 0 HA LYS A 95 1.946 1.404 -4.061 1.00 0.00 H new ATOM 0 HB2 LYS A 95 -0.466 3.278 -3.896 1.00 0.00 H new ATOM 0 HB3 LYS A 95 0.334 2.840 -5.392 1.00 0.00 H new ATOM 0 HG2 LYS A 95 -0.112 0.396 -4.871 1.00 0.00 H new ATOM 0 HG3 LYS A 95 -0.994 0.889 -3.440 1.00 0.00 H new ATOM 0 HD2 LYS A 95 -1.841 2.295 -5.935 1.00 0.00 H new ATOM 0 HD3 LYS A 95 -2.128 0.566 -5.957 1.00 0.00 H new ATOM 0 HE2 LYS A 95 -4.099 1.652 -5.011 1.00 0.00 H new ATOM 0 HE3 LYS A 95 -3.303 0.753 -3.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 -3.991 3.017 -3.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 -2.328 2.741 -2.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 -2.882 3.649 -4.223 1.00 0.00 H new ATOM 100 N TYR A 96 2.567 4.145 -2.557 1.00 0.00 N ATOM 101 CA TYR A 96 3.395 5.343 -2.538 1.00 0.00 C ATOM 102 C TYR A 96 4.865 4.975 -2.711 1.00 0.00 C ATOM 103 O TYR A 96 5.229 3.798 -2.635 1.00 0.00 O ATOM 104 CB TYR A 96 3.166 6.110 -1.227 1.00 0.00 C ATOM 105 CG TYR A 96 2.253 7.307 -1.392 1.00 0.00 C ATOM 106 CD1 TYR A 96 2.547 8.277 -2.367 1.00 0.00 C ATOM 107 CD2 TYR A 96 1.117 7.452 -0.576 1.00 0.00 C ATOM 108 CE1 TYR A 96 1.708 9.387 -2.529 1.00 0.00 C ATOM 109 CE2 TYR A 96 0.278 8.569 -0.738 1.00 0.00 C ATOM 110 CZ TYR A 96 0.573 9.537 -1.713 1.00 0.00 C ATOM 111 OH TYR A 96 -0.241 10.619 -1.868 1.00 0.00 O ATOM 0 H TYR A 96 2.201 3.872 -1.645 1.00 0.00 H new ATOM 0 HA TYR A 96 3.113 5.989 -3.370 1.00 0.00 H new ATOM 0 HB2 TYR A 96 2.738 5.434 -0.487 1.00 0.00 H new ATOM 0 HB3 TYR A 96 4.127 6.444 -0.836 1.00 0.00 H new ATOM 0 HD1 TYR A 96 3.421 8.166 -2.992 1.00 0.00 H new ATOM 0 HD2 TYR A 96 0.889 6.708 0.173 1.00 0.00 H new ATOM 0 HE1 TYR A 96 1.933 10.128 -3.281 1.00 0.00 H new ATOM 0 HE2 TYR A 96 -0.595 8.683 -0.112 1.00 0.00 H new ATOM 0 HH TYR A 96 -0.979 10.568 -1.226 1.00 0.00 H new ATOM 121 N SER A 97 5.709 5.991 -2.951 1.00 0.00 N ATOM 122 CA SER A 97 7.128 5.786 -3.175 1.00 0.00 C ATOM 123 C SER A 97 7.936 6.928 -2.562 1.00 0.00 C ATOM 124 O SER A 97 7.375 7.929 -2.116 1.00 0.00 O ATOM 125 CB SER A 97 7.372 5.699 -4.685 1.00 0.00 C ATOM 126 OG SER A 97 8.708 5.317 -4.934 1.00 0.00 O ATOM 0 H SER A 97 5.418 6.968 -2.993 1.00 0.00 H new ATOM 0 HA SER A 97 7.450 4.861 -2.697 1.00 0.00 H new ATOM 0 HB2 SER A 97 6.689 4.977 -5.132 1.00 0.00 H new ATOM 0 HB3 SER A 97 7.167 6.663 -5.152 1.00 0.00 H new ATOM 0 HG SER A 97 9.010 4.707 -4.229 1.00 0.00 H new ATOM 132 N TYR A 98 9.262 6.762 -2.548 1.00 0.00 N ATOM 133 CA TYR A 98 10.187 7.762 -2.035 1.00 0.00 C ATOM 134 C TYR A 98 11.583 7.440 -2.575 1.00 0.00 C ATOM 135 O TYR A 98 11.757 6.423 -3.250 1.00 0.00 O ATOM 136 CB TYR A 98 10.148 7.791 -0.500 1.00 0.00 C ATOM 137 CG TYR A 98 10.836 6.616 0.164 1.00 0.00 C ATOM 138 CD1 TYR A 98 10.295 5.321 0.058 1.00 0.00 C ATOM 139 CD2 TYR A 98 12.009 6.826 0.909 1.00 0.00 C ATOM 140 CE1 TYR A 98 10.935 4.240 0.686 1.00 0.00 C ATOM 141 CE2 TYR A 98 12.642 5.747 1.539 1.00 0.00 C ATOM 142 CZ TYR A 98 12.108 4.451 1.424 1.00 0.00 C ATOM 143 OH TYR A 98 12.724 3.400 2.035 1.00 0.00 O ATOM 0 H TYR A 98 9.722 5.921 -2.897 1.00 0.00 H new ATOM 0 HA TYR A 98 9.902 8.760 -2.369 1.00 0.00 H new ATOM 0 HB2 TYR A 98 10.615 8.713 -0.154 1.00 0.00 H new ATOM 0 HB3 TYR A 98 9.108 7.819 -0.175 1.00 0.00 H new ATOM 0 HD1 TYR A 98 9.388 5.159 -0.506 1.00 0.00 H new ATOM 0 HD2 TYR A 98 12.423 7.820 0.996 1.00 0.00 H new ATOM 0 HE1 TYR A 98 10.523 3.245 0.600 1.00 0.00 H new ATOM 0 HE2 TYR A 98 13.542 5.910 2.114 1.00 0.00 H new ATOM 0 HH TYR A 98 13.533 3.715 2.490 1.00 0.00 H new ATOM 153 N VAL A 99 12.573 8.301 -2.303 1.00 0.00 N ATOM 154 CA VAL A 99 13.914 8.112 -2.850 1.00 0.00 C ATOM 155 C VAL A 99 14.981 8.672 -1.903 1.00 0.00 C ATOM 156 O VAL A 99 14.656 9.348 -0.931 1.00 0.00 O ATOM 157 CB VAL A 99 13.954 8.787 -4.243 1.00 0.00 C ATOM 158 CG1 VAL A 99 13.780 10.304 -4.105 1.00 0.00 C ATOM 159 CG2 VAL A 99 15.273 8.486 -4.962 1.00 0.00 C ATOM 0 H VAL A 99 12.468 9.126 -1.713 1.00 0.00 H new ATOM 0 HA VAL A 99 14.138 7.050 -2.956 1.00 0.00 H new ATOM 0 HB VAL A 99 13.134 8.381 -4.835 1.00 0.00 H new ATOM 0 HG11 VAL A 99 13.810 10.765 -5.092 1.00 0.00 H new ATOM 0 HG12 VAL A 99 12.821 10.519 -3.633 1.00 0.00 H new ATOM 0 HG13 VAL A 99 14.585 10.708 -3.491 1.00 0.00 H new ATOM 0 HG21 VAL A 99 15.275 8.972 -5.938 1.00 0.00 H new ATOM 0 HG22 VAL A 99 16.106 8.863 -4.368 1.00 0.00 H new ATOM 0 HG23 VAL A 99 15.379 7.409 -5.093 1.00 0.00 H new ATOM 169 N ASP A 100 16.259 8.366 -2.218 1.00 0.00 N ATOM 170 CA ASP A 100 17.440 8.808 -1.461 1.00 0.00 C ATOM 171 C ASP A 100 17.667 7.915 -0.241 1.00 0.00 C ATOM 172 O ASP A 100 18.335 8.328 0.707 1.00 0.00 O ATOM 173 CB ASP A 100 17.341 10.285 -1.043 1.00 0.00 C ATOM 174 CG ASP A 100 16.949 11.186 -2.208 1.00 0.00 C ATOM 175 OD1 ASP A 100 17.466 10.941 -3.320 1.00 0.00 O ATOM 176 OD2 ASP A 100 16.138 12.109 -1.965 1.00 0.00 O ATOM 0 H ASP A 100 16.498 7.791 -3.026 1.00 0.00 H new ATOM 0 HA ASP A 100 18.300 8.718 -2.125 1.00 0.00 H new ATOM 0 HB2 ASP A 100 16.607 10.387 -0.244 1.00 0.00 H new ATOM 0 HB3 ASP A 100 18.299 10.612 -0.639 1.00 0.00 H new ATOM 181 N GLU A 101 17.131 6.686 -0.265 1.00 0.00 N ATOM 182 CA GLU A 101 17.338 5.741 0.823 1.00 0.00 C ATOM 183 C GLU A 101 18.689 5.058 0.618 1.00 0.00 C ATOM 184 O GLU A 101 18.756 3.845 0.404 1.00 0.00 O ATOM 185 CB GLU A 101 16.191 4.719 0.843 1.00 0.00 C ATOM 186 CG GLU A 101 16.256 3.854 2.114 1.00 0.00 C ATOM 187 CD GLU A 101 15.749 4.612 3.338 1.00 0.00 C ATOM 188 OE1 GLU A 101 16.528 5.431 3.868 1.00 0.00 O ATOM 189 OE2 GLU A 101 14.588 4.354 3.721 1.00 0.00 O ATOM 0 H GLU A 101 16.554 6.331 -1.027 1.00 0.00 H new ATOM 0 HA GLU A 101 17.343 6.254 1.785 1.00 0.00 H new ATOM 0 HB2 GLU A 101 15.234 5.238 0.799 1.00 0.00 H new ATOM 0 HB3 GLU A 101 16.249 4.082 -0.040 1.00 0.00 H new ATOM 0 HG2 GLU A 101 15.660 2.952 1.972 1.00 0.00 H new ATOM 0 HG3 GLU A 101 17.284 3.533 2.284 1.00 0.00 H new ATOM 196 N ASN A 102 19.765 5.857 0.672 1.00 0.00 N ATOM 197 CA ASN A 102 21.123 5.367 0.480 1.00 0.00 C ATOM 198 C ASN A 102 21.188 4.463 -0.758 1.00 0.00 C ATOM 199 O ASN A 102 21.762 3.375 -0.711 1.00 0.00 O ATOM 200 CB ASN A 102 21.574 4.623 1.748 1.00 0.00 C ATOM 201 CG ASN A 102 23.096 4.620 1.879 1.00 0.00 C ATOM 202 OD1 ASN A 102 23.651 5.363 2.682 1.00 0.00 O ATOM 203 ND2 ASN A 102 23.769 3.785 1.090 1.00 0.00 N ATOM 0 H ASN A 102 19.710 6.860 0.850 1.00 0.00 H new ATOM 0 HA ASN A 102 21.801 6.204 0.310 1.00 0.00 H new ATOM 0 HB2 ASN A 102 21.132 5.095 2.626 1.00 0.00 H new ATOM 0 HB3 ASN A 102 21.207 3.597 1.720 1.00 0.00 H new ATOM 0 HD21 ASN A 102 24.787 3.746 1.139 1.00 0.00 H new ATOM 0 HD22 ASN A 102 23.267 3.184 0.436 1.00 0.00 H new ATOM 210 N GLY A 103 20.591 4.913 -1.872 1.00 0.00 N ATOM 211 CA GLY A 103 20.589 4.134 -3.095 1.00 0.00 C ATOM 212 C GLY A 103 19.680 4.761 -4.150 1.00 0.00 C ATOM 213 O GLY A 103 19.997 5.819 -4.693 1.00 0.00 O ATOM 0 H GLY A 103 20.109 5.809 -1.940 1.00 0.00 H new ATOM 0 HA2 GLY A 103 21.605 4.061 -3.484 1.00 0.00 H new ATOM 0 HA3 GLY A 103 20.256 3.118 -2.881 1.00 0.00 H new ATOM 217 N GLU A 104 18.560 4.087 -4.447 1.00 0.00 N ATOM 218 CA GLU A 104 17.629 4.502 -5.491 1.00 0.00 C ATOM 219 C GLU A 104 16.238 4.735 -4.896 1.00 0.00 C ATOM 220 O GLU A 104 16.086 4.844 -3.677 1.00 0.00 O ATOM 221 CB GLU A 104 17.558 3.414 -6.597 1.00 0.00 C ATOM 222 CG GLU A 104 18.697 2.382 -6.462 1.00 0.00 C ATOM 223 CD GLU A 104 18.421 1.366 -5.346 1.00 0.00 C ATOM 224 OE1 GLU A 104 17.510 1.636 -4.524 1.00 0.00 O ATOM 225 OE2 GLU A 104 19.130 0.339 -5.333 1.00 0.00 O ATOM 0 H GLU A 104 18.278 3.234 -3.963 1.00 0.00 H new ATOM 0 HA GLU A 104 17.983 5.435 -5.930 1.00 0.00 H new ATOM 0 HB2 GLU A 104 16.597 2.903 -6.543 1.00 0.00 H new ATOM 0 HB3 GLU A 104 17.612 3.888 -7.577 1.00 0.00 H new ATOM 0 HG2 GLU A 104 18.824 1.856 -7.408 1.00 0.00 H new ATOM 0 HG3 GLU A 104 19.634 2.900 -6.257 1.00 0.00 H new ATOM 232 N THR A 105 15.223 4.806 -5.774 1.00 0.00 N ATOM 233 CA THR A 105 13.837 4.996 -5.364 1.00 0.00 C ATOM 234 C THR A 105 13.195 3.638 -5.083 1.00 0.00 C ATOM 235 O THR A 105 13.568 2.634 -5.691 1.00 0.00 O ATOM 236 CB THR A 105 13.071 5.762 -6.460 1.00 0.00 C ATOM 237 OG1 THR A 105 11.753 6.020 -6.025 1.00 0.00 O ATOM 238 CG2 THR A 105 13.020 4.946 -7.758 1.00 0.00 C ATOM 0 H THR A 105 15.348 4.733 -6.784 1.00 0.00 H new ATOM 0 HA THR A 105 13.799 5.587 -4.449 1.00 0.00 H new ATOM 0 HB THR A 105 13.592 6.700 -6.652 1.00 0.00 H new ATOM 0 HG1 THR A 105 11.752 6.176 -5.057 1.00 0.00 H new ATOM 0 HG21 THR A 105 12.475 5.505 -8.518 1.00 0.00 H new ATOM 0 HG22 THR A 105 14.035 4.754 -8.107 1.00 0.00 H new ATOM 0 HG23 THR A 105 12.514 3.998 -7.572 1.00 0.00 H new ATOM 246 N LYS A 106 12.231 3.609 -4.154 1.00 0.00 N ATOM 247 CA LYS A 106 11.545 2.378 -3.784 1.00 0.00 C ATOM 248 C LYS A 106 10.176 2.706 -3.192 1.00 0.00 C ATOM 249 O LYS A 106 9.941 3.828 -2.742 1.00 0.00 O ATOM 250 CB LYS A 106 12.399 1.572 -2.785 1.00 0.00 C ATOM 251 CG LYS A 106 12.950 2.486 -1.678 1.00 0.00 C ATOM 252 CD LYS A 106 14.401 2.872 -1.990 1.00 0.00 C ATOM 253 CE LYS A 106 15.356 1.792 -1.473 1.00 0.00 C ATOM 254 NZ LYS A 106 16.731 2.024 -1.956 1.00 0.00 N ATOM 0 H LYS A 106 11.911 4.433 -3.645 1.00 0.00 H new ATOM 0 HA LYS A 106 11.399 1.766 -4.674 1.00 0.00 H new ATOM 0 HB2 LYS A 106 11.797 0.779 -2.342 1.00 0.00 H new ATOM 0 HB3 LYS A 106 13.224 1.091 -3.310 1.00 0.00 H new ATOM 0 HG2 LYS A 106 12.336 3.383 -1.596 1.00 0.00 H new ATOM 0 HG3 LYS A 106 12.899 1.977 -0.716 1.00 0.00 H new ATOM 0 HD2 LYS A 106 14.529 2.997 -3.065 1.00 0.00 H new ATOM 0 HD3 LYS A 106 14.638 3.830 -1.527 1.00 0.00 H new ATOM 0 HE2 LYS A 106 15.346 1.785 -0.383 1.00 0.00 H new ATOM 0 HE3 LYS A 106 15.013 0.811 -1.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 106 17.367 1.308 -1.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 106 16.750 1.956 -2.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 106 17.046 2.971 -1.665 1.00 0.00 H new ATOM 268 N THR A 107 9.273 1.716 -3.202 1.00 0.00 N ATOM 269 CA THR A 107 7.921 1.889 -2.691 1.00 0.00 C ATOM 270 C THR A 107 7.937 2.019 -1.164 1.00 0.00 C ATOM 271 O THR A 107 8.930 1.685 -0.517 1.00 0.00 O ATOM 272 CB THR A 107 7.052 0.707 -3.147 1.00 0.00 C ATOM 273 OG1 THR A 107 5.708 0.948 -2.794 1.00 0.00 O ATOM 274 CG2 THR A 107 7.526 -0.594 -2.488 1.00 0.00 C ATOM 0 H THR A 107 9.465 0.782 -3.563 1.00 0.00 H new ATOM 0 HA THR A 107 7.493 2.809 -3.090 1.00 0.00 H new ATOM 0 HB THR A 107 7.139 0.605 -4.229 1.00 0.00 H new ATOM 0 HG1 THR A 107 5.535 1.913 -2.803 1.00 0.00 H new ATOM 0 HG21 THR A 107 6.899 -1.421 -2.822 1.00 0.00 H new ATOM 0 HG22 THR A 107 8.561 -0.787 -2.768 1.00 0.00 H new ATOM 0 HG23 THR A 107 7.455 -0.500 -1.404 1.00 0.00 H new ATOM 282 N TRP A 108 6.826 2.510 -0.590 1.00 0.00 N ATOM 283 CA TRP A 108 6.704 2.691 0.852 1.00 0.00 C ATOM 284 C TRP A 108 6.635 1.334 1.559 1.00 0.00 C ATOM 285 O TRP A 108 6.584 0.292 0.912 1.00 0.00 O ATOM 286 CB TRP A 108 5.443 3.517 1.150 1.00 0.00 C ATOM 287 CG TRP A 108 5.656 4.998 1.191 1.00 0.00 C ATOM 288 CD1 TRP A 108 6.437 5.703 0.357 1.00 0.00 C ATOM 289 CD2 TRP A 108 5.086 5.981 2.107 1.00 0.00 C ATOM 290 NE1 TRP A 108 6.407 7.042 0.663 1.00 0.00 N ATOM 291 CE2 TRP A 108 5.578 7.275 1.749 1.00 0.00 C ATOM 292 CE3 TRP A 108 4.199 5.918 3.207 1.00 0.00 C ATOM 293 CZ2 TRP A 108 5.213 8.433 2.440 1.00 0.00 C ATOM 294 CZ3 TRP A 108 3.828 7.085 3.908 1.00 0.00 C ATOM 295 CH2 TRP A 108 4.333 8.339 3.524 1.00 0.00 C ATOM 0 H TRP A 108 5.997 2.789 -1.115 1.00 0.00 H new ATOM 0 HA TRP A 108 7.580 3.221 1.225 1.00 0.00 H new ATOM 0 HB2 TRP A 108 4.692 3.293 0.392 1.00 0.00 H new ATOM 0 HB3 TRP A 108 5.034 3.197 2.108 1.00 0.00 H new ATOM 0 HD1 TRP A 108 7.013 5.274 -0.449 1.00 0.00 H new ATOM 0 HE1 TRP A 108 6.923 7.764 0.161 1.00 0.00 H new ATOM 0 HE3 TRP A 108 3.800 4.963 3.515 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 5.607 9.393 2.140 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 3.151 7.014 4.746 1.00 0.00 H new ATOM 0 HH2 TRP A 108 4.043 9.228 4.064 1.00 0.00 H new ATOM 306 N THR A 109 6.634 1.367 2.905 1.00 0.00 N ATOM 307 CA THR A 109 6.573 0.165 3.734 1.00 0.00 C ATOM 308 C THR A 109 7.825 -0.683 3.506 1.00 0.00 C ATOM 309 O THR A 109 7.795 -1.673 2.774 1.00 0.00 O ATOM 310 CB THR A 109 5.285 -0.623 3.436 1.00 0.00 C ATOM 311 OG1 THR A 109 4.180 0.251 3.503 1.00 0.00 O ATOM 312 CG2 THR A 109 5.104 -1.734 4.473 1.00 0.00 C ATOM 0 H THR A 109 6.676 2.233 3.442 1.00 0.00 H new ATOM 0 HA THR A 109 6.546 0.447 4.786 1.00 0.00 H new ATOM 0 HB THR A 109 5.355 -1.062 2.441 1.00 0.00 H new ATOM 0 HG1 THR A 109 3.359 -0.269 3.632 1.00 0.00 H new ATOM 0 HG21 THR A 109 4.191 -2.288 4.257 1.00 0.00 H new ATOM 0 HG22 THR A 109 5.957 -2.411 4.434 1.00 0.00 H new ATOM 0 HG23 THR A 109 5.035 -1.295 5.468 1.00 0.00 H new ATOM 320 N GLY A 110 8.926 -0.285 4.144 1.00 0.00 N ATOM 321 CA GLY A 110 10.189 -0.987 4.033 1.00 0.00 C ATOM 322 C GLY A 110 11.222 -0.307 4.921 1.00 0.00 C ATOM 323 O GLY A 110 10.979 -0.102 6.108 1.00 0.00 O ATOM 0 H GLY A 110 8.959 0.534 4.751 1.00 0.00 H new ATOM 0 HA2 GLY A 110 10.067 -2.029 4.330 1.00 0.00 H new ATOM 0 HA3 GLY A 110 10.528 -0.988 2.997 1.00 0.00 H new ATOM 327 N GLN A 111 12.373 0.052 4.342 1.00 0.00 N ATOM 328 CA GLN A 111 13.431 0.726 5.079 1.00 0.00 C ATOM 329 C GLN A 111 12.913 2.060 5.614 1.00 0.00 C ATOM 330 O GLN A 111 13.161 2.407 6.769 1.00 0.00 O ATOM 331 CB GLN A 111 14.641 0.947 4.163 1.00 0.00 C ATOM 332 CG GLN A 111 15.198 -0.400 3.684 1.00 0.00 C ATOM 333 CD GLN A 111 14.631 -0.775 2.317 1.00 0.00 C ATOM 334 OE1 GLN A 111 13.560 -1.368 2.226 1.00 0.00 O ATOM 335 NE2 GLN A 111 15.353 -0.426 1.252 1.00 0.00 N ATOM 0 H GLN A 111 12.590 -0.117 3.360 1.00 0.00 H new ATOM 0 HA GLN A 111 13.741 0.107 5.921 1.00 0.00 H new ATOM 0 HB2 GLN A 111 14.351 1.554 3.305 1.00 0.00 H new ATOM 0 HB3 GLN A 111 15.414 1.499 4.697 1.00 0.00 H new ATOM 0 HG2 GLN A 111 16.285 -0.348 3.628 1.00 0.00 H new ATOM 0 HG3 GLN A 111 14.953 -1.177 4.408 1.00 0.00 H new ATOM 0 HE21 GLN A 111 16.238 0.066 1.375 1.00 0.00 H new ATOM 0 HE22 GLN A 111 15.020 -0.651 0.314 1.00 0.00 H new ATOM 344 N GLY A 112 12.188 2.806 4.768 1.00 0.00 N ATOM 345 CA GLY A 112 11.634 4.091 5.150 1.00 0.00 C ATOM 346 C GLY A 112 10.412 3.898 6.040 1.00 0.00 C ATOM 347 O GLY A 112 9.284 4.105 5.596 1.00 0.00 O ATOM 0 H GLY A 112 11.976 2.529 3.809 1.00 0.00 H new ATOM 0 HA2 GLY A 112 12.387 4.677 5.677 1.00 0.00 H new ATOM 0 HA3 GLY A 112 11.358 4.655 4.259 1.00 0.00 H new ATOM 351 N ARG A 113 10.643 3.497 7.296 1.00 0.00 N ATOM 352 CA ARG A 113 9.572 3.262 8.257 1.00 0.00 C ATOM 353 C ARG A 113 9.572 4.365 9.327 1.00 0.00 C ATOM 354 O ARG A 113 9.171 4.113 10.453 1.00 0.00 O ATOM 355 CB ARG A 113 9.766 1.866 8.883 1.00 0.00 C ATOM 356 CG ARG A 113 8.461 1.057 8.812 1.00 0.00 C ATOM 357 CD ARG A 113 7.510 1.475 9.940 1.00 0.00 C ATOM 358 NE ARG A 113 7.986 0.971 11.243 1.00 0.00 N ATOM 359 CZ ARG A 113 7.905 1.668 12.399 1.00 0.00 C ATOM 360 NH1 ARG A 113 7.718 2.995 12.393 1.00 0.00 N ATOM 361 NH2 ARG A 113 8.017 1.022 13.566 1.00 0.00 N ATOM 0 H ARG A 113 11.577 3.328 7.669 1.00 0.00 H new ATOM 0 HA ARG A 113 8.603 3.292 7.758 1.00 0.00 H new ATOM 0 HB2 ARG A 113 10.560 1.333 8.359 1.00 0.00 H new ATOM 0 HB3 ARG A 113 10.082 1.967 9.921 1.00 0.00 H new ATOM 0 HG2 ARG A 113 7.981 1.214 7.846 1.00 0.00 H new ATOM 0 HG3 ARG A 113 8.681 -0.008 8.889 1.00 0.00 H new ATOM 0 HD2 ARG A 113 7.433 2.562 9.972 1.00 0.00 H new ATOM 0 HD3 ARG A 113 6.510 1.090 9.740 1.00 0.00 H new ATOM 0 HE ARG A 113 8.401 0.040 11.273 1.00 0.00 H new ATOM 0 HH11 ARG A 113 7.634 3.494 11.507 1.00 0.00 H new ATOM 0 HH12 ARG A 113 7.659 3.506 13.274 1.00 0.00 H new ATOM 0 HH21 ARG A 113 8.162 0.012 13.578 1.00 0.00 H new ATOM 0 HH22 ARG A 113 7.957 1.539 14.443 1.00 0.00 H new ATOM 375 N THR A 114 10.023 5.582 8.939 1.00 0.00 N ATOM 376 CA THR A 114 10.091 6.777 9.807 1.00 0.00 C ATOM 377 C THR A 114 10.909 6.519 11.103 1.00 0.00 C ATOM 378 O THR A 114 10.616 5.594 11.854 1.00 0.00 O ATOM 379 CB THR A 114 8.677 7.310 10.134 1.00 0.00 C ATOM 380 OG1 THR A 114 7.869 6.304 10.700 1.00 0.00 O ATOM 381 CG2 THR A 114 8.016 7.827 8.853 1.00 0.00 C ATOM 0 H THR A 114 10.357 5.762 7.992 1.00 0.00 H new ATOM 0 HA THR A 114 10.622 7.547 9.247 1.00 0.00 H new ATOM 0 HB THR A 114 8.778 8.118 10.858 1.00 0.00 H new ATOM 0 HG1 THR A 114 8.437 5.638 11.141 1.00 0.00 H new ATOM 0 HG21 THR A 114 7.019 8.203 9.084 1.00 0.00 H new ATOM 0 HG22 THR A 114 8.619 8.632 8.432 1.00 0.00 H new ATOM 0 HG23 THR A 114 7.939 7.015 8.130 1.00 0.00 H new ATOM 389 N PRO A 115 11.945 7.350 11.383 1.00 0.00 N ATOM 390 CA PRO A 115 12.352 8.467 10.550 1.00 0.00 C ATOM 391 C PRO A 115 13.022 7.967 9.273 1.00 0.00 C ATOM 392 O PRO A 115 13.647 6.908 9.268 1.00 0.00 O ATOM 393 CB PRO A 115 13.339 9.275 11.390 1.00 0.00 C ATOM 394 CG PRO A 115 13.699 8.404 12.601 1.00 0.00 C ATOM 395 CD PRO A 115 12.752 7.203 12.576 1.00 0.00 C ATOM 0 HA PRO A 115 11.497 9.070 10.245 1.00 0.00 H new ATOM 0 HB2 PRO A 115 14.229 9.521 10.811 1.00 0.00 H new ATOM 0 HB3 PRO A 115 12.895 10.218 11.709 1.00 0.00 H new ATOM 0 HG2 PRO A 115 14.738 8.079 12.548 1.00 0.00 H new ATOM 0 HG3 PRO A 115 13.587 8.966 13.528 1.00 0.00 H new ATOM 0 HD2 PRO A 115 13.311 6.267 12.555 1.00 0.00 H new ATOM 0 HD3 PRO A 115 12.127 7.181 13.469 1.00 0.00 H new ATOM 403 N ALA A 116 12.885 8.742 8.196 1.00 0.00 N ATOM 404 CA ALA A 116 13.462 8.408 6.908 1.00 0.00 C ATOM 405 C ALA A 116 13.316 9.615 5.989 1.00 0.00 C ATOM 406 O ALA A 116 12.931 10.694 6.446 1.00 0.00 O ATOM 407 CB ALA A 116 12.749 7.185 6.326 1.00 0.00 C ATOM 0 H ALA A 116 12.367 9.621 8.200 1.00 0.00 H new ATOM 0 HA ALA A 116 14.519 8.162 7.013 1.00 0.00 H new ATOM 0 HB1 ALA A 116 13.185 6.936 5.358 1.00 0.00 H new ATOM 0 HB2 ALA A 116 12.865 6.339 7.004 1.00 0.00 H new ATOM 0 HB3 ALA A 116 11.689 7.407 6.201 1.00 0.00 H new ATOM 413 N VAL A 117 13.611 9.442 4.697 1.00 0.00 N ATOM 414 CA VAL A 117 13.487 10.524 3.736 1.00 0.00 C ATOM 415 C VAL A 117 12.015 10.673 3.337 1.00 0.00 C ATOM 416 O VAL A 117 11.654 10.481 2.176 1.00 0.00 O ATOM 417 CB VAL A 117 14.376 10.246 2.513 1.00 0.00 C ATOM 418 CG1 VAL A 117 14.479 11.518 1.667 1.00 0.00 C ATOM 419 CG2 VAL A 117 15.780 9.831 2.971 1.00 0.00 C ATOM 0 H VAL A 117 13.937 8.561 4.300 1.00 0.00 H new ATOM 0 HA VAL A 117 13.823 11.460 4.182 1.00 0.00 H new ATOM 0 HB VAL A 117 13.937 9.441 1.924 1.00 0.00 H new ATOM 0 HG11 VAL A 117 15.109 11.327 0.798 1.00 0.00 H new ATOM 0 HG12 VAL A 117 13.484 11.816 1.336 1.00 0.00 H new ATOM 0 HG13 VAL A 117 14.918 12.318 2.264 1.00 0.00 H new ATOM 0 HG21 VAL A 117 16.404 9.636 2.099 1.00 0.00 H new ATOM 0 HG22 VAL A 117 16.222 10.634 3.561 1.00 0.00 H new ATOM 0 HG23 VAL A 117 15.713 8.928 3.578 1.00 0.00 H new ATOM 429 N ILE A 118 11.168 11.014 4.315 1.00 0.00 N ATOM 430 CA ILE A 118 9.742 11.193 4.086 1.00 0.00 C ATOM 431 C ILE A 118 9.431 12.686 3.994 1.00 0.00 C ATOM 432 O ILE A 118 8.873 13.146 3.001 1.00 0.00 O ATOM 433 CB ILE A 118 8.958 10.528 5.232 1.00 0.00 C ATOM 434 CG1 ILE A 118 9.171 8.998 5.201 1.00 0.00 C ATOM 435 CG2 ILE A 118 7.463 10.856 5.108 1.00 0.00 C ATOM 436 CD1 ILE A 118 8.276 8.332 4.148 1.00 0.00 C ATOM 0 H ILE A 118 11.456 11.171 5.281 1.00 0.00 H new ATOM 0 HA ILE A 118 9.445 10.723 3.149 1.00 0.00 H new ATOM 0 HB ILE A 118 9.325 10.916 6.182 1.00 0.00 H new ATOM 0 HG12 ILE A 118 10.216 8.779 4.984 1.00 0.00 H new ATOM 0 HG13 ILE A 118 8.954 8.579 6.183 1.00 0.00 H new ATOM 0 HG21 ILE A 118 6.917 10.381 5.923 1.00 0.00 H new ATOM 0 HG22 ILE A 118 7.322 11.936 5.158 1.00 0.00 H new ATOM 0 HG23 ILE A 118 7.087 10.485 4.155 1.00 0.00 H new ATOM 0 HD11 ILE A 118 8.449 7.256 4.151 1.00 0.00 H new ATOM 0 HD12 ILE A 118 7.230 8.532 4.381 1.00 0.00 H new ATOM 0 HD13 ILE A 118 8.512 8.735 3.163 1.00 0.00 H new ATOM 448 N LYS A 119 9.794 13.443 5.034 1.00 0.00 N ATOM 449 CA LYS A 119 9.538 14.876 5.072 1.00 0.00 C ATOM 450 C LYS A 119 10.282 15.586 3.937 1.00 0.00 C ATOM 451 O LYS A 119 9.771 16.552 3.373 1.00 0.00 O ATOM 452 CB LYS A 119 9.973 15.437 6.434 1.00 0.00 C ATOM 453 CG LYS A 119 9.139 16.682 6.779 1.00 0.00 C ATOM 454 CD LYS A 119 10.049 17.816 7.272 1.00 0.00 C ATOM 455 CE LYS A 119 10.636 18.564 6.069 1.00 0.00 C ATOM 456 NZ LYS A 119 11.419 19.737 6.497 1.00 0.00 N ATOM 0 H LYS A 119 10.268 13.080 5.861 1.00 0.00 H new ATOM 0 HA LYS A 119 8.471 15.051 4.937 1.00 0.00 H new ATOM 0 HB2 LYS A 119 9.846 14.679 7.206 1.00 0.00 H new ATOM 0 HB3 LYS A 119 11.032 15.694 6.410 1.00 0.00 H new ATOM 0 HG2 LYS A 119 8.582 17.009 5.901 1.00 0.00 H new ATOM 0 HG3 LYS A 119 8.406 16.435 7.547 1.00 0.00 H new ATOM 0 HD2 LYS A 119 9.482 18.504 7.900 1.00 0.00 H new ATOM 0 HD3 LYS A 119 10.852 17.410 7.888 1.00 0.00 H new ATOM 0 HE2 LYS A 119 11.271 17.890 5.494 1.00 0.00 H new ATOM 0 HE3 LYS A 119 9.830 18.884 5.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 119 11.746 20.260 5.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 119 10.824 20.357 7.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 119 12.241 19.422 7.051 1.00 0.00 H new ATOM 470 N LYS A 120 11.496 15.110 3.608 1.00 0.00 N ATOM 471 CA LYS A 120 12.316 15.721 2.566 1.00 0.00 C ATOM 472 C LYS A 120 11.554 15.780 1.243 1.00 0.00 C ATOM 473 O LYS A 120 11.672 16.755 0.517 1.00 0.00 O ATOM 474 CB LYS A 120 13.613 14.924 2.391 1.00 0.00 C ATOM 475 CG LYS A 120 14.635 15.757 1.592 1.00 0.00 C ATOM 476 CD LYS A 120 15.192 14.950 0.406 1.00 0.00 C ATOM 477 CE LYS A 120 14.108 14.750 -0.663 1.00 0.00 C ATOM 478 NZ LYS A 120 14.704 14.409 -1.968 1.00 0.00 N ATOM 0 H LYS A 120 11.926 14.300 4.055 1.00 0.00 H new ATOM 0 HA LYS A 120 12.558 16.740 2.868 1.00 0.00 H new ATOM 0 HB2 LYS A 120 14.025 14.664 3.366 1.00 0.00 H new ATOM 0 HB3 LYS A 120 13.408 13.988 1.872 1.00 0.00 H new ATOM 0 HG2 LYS A 120 14.162 16.668 1.227 1.00 0.00 H new ATOM 0 HG3 LYS A 120 15.452 16.062 2.246 1.00 0.00 H new ATOM 0 HD2 LYS A 120 16.046 15.470 -0.027 1.00 0.00 H new ATOM 0 HD3 LYS A 120 15.551 13.982 0.754 1.00 0.00 H new ATOM 0 HE2 LYS A 120 13.428 13.957 -0.352 1.00 0.00 H new ATOM 0 HE3 LYS A 120 13.514 15.659 -0.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 13.958 14.083 -2.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 15.167 15.250 -2.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 15.408 13.654 -1.842 1.00 0.00 H new ATOM 492 N ALA A 121 10.779 14.735 0.930 1.00 0.00 N ATOM 493 CA ALA A 121 10.026 14.683 -0.315 1.00 0.00 C ATOM 494 C ALA A 121 9.148 15.927 -0.454 1.00 0.00 C ATOM 495 O ALA A 121 9.210 16.623 -1.465 1.00 0.00 O ATOM 496 CB ALA A 121 9.171 13.417 -0.332 1.00 0.00 C ATOM 0 H ALA A 121 10.661 13.916 1.527 1.00 0.00 H new ATOM 0 HA ALA A 121 10.716 14.660 -1.158 1.00 0.00 H new ATOM 0 HB1 ALA A 121 8.605 13.373 -1.262 1.00 0.00 H new ATOM 0 HB2 ALA A 121 9.816 12.541 -0.258 1.00 0.00 H new ATOM 0 HB3 ALA A 121 8.481 13.432 0.512 1.00 0.00 H new ATOM 502 N MET A 122 8.333 16.203 0.569 1.00 0.00 N ATOM 503 CA MET A 122 7.436 17.348 0.559 1.00 0.00 C ATOM 504 C MET A 122 8.238 18.651 0.617 1.00 0.00 C ATOM 505 O MET A 122 7.876 19.629 -0.027 1.00 0.00 O ATOM 506 CB MET A 122 6.481 17.250 1.752 1.00 0.00 C ATOM 507 CG MET A 122 5.585 16.017 1.597 1.00 0.00 C ATOM 508 SD MET A 122 4.327 15.847 2.891 1.00 0.00 S ATOM 509 CE MET A 122 5.403 15.574 4.321 1.00 0.00 C ATOM 0 H MET A 122 8.281 15.640 1.418 1.00 0.00 H new ATOM 0 HA MET A 122 6.857 17.348 -0.364 1.00 0.00 H new ATOM 0 HB2 MET A 122 7.049 17.184 2.680 1.00 0.00 H new ATOM 0 HB3 MET A 122 5.869 18.150 1.815 1.00 0.00 H new ATOM 0 HG2 MET A 122 5.089 16.061 0.627 1.00 0.00 H new ATOM 0 HG3 MET A 122 6.211 15.125 1.595 1.00 0.00 H new ATOM 0 HE1 MET A 122 4.807 15.221 5.163 1.00 0.00 H new ATOM 0 HE2 MET A 122 6.157 14.827 4.072 1.00 0.00 H new ATOM 0 HE3 MET A 122 5.894 16.509 4.591 1.00 0.00 H new ATOM 519 N ASP A 123 9.327 18.659 1.391 1.00 0.00 N ATOM 520 CA ASP A 123 10.170 19.838 1.536 1.00 0.00 C ATOM 521 C ASP A 123 10.768 20.240 0.182 1.00 0.00 C ATOM 522 O ASP A 123 10.827 21.423 -0.150 1.00 0.00 O ATOM 523 CB ASP A 123 11.285 19.520 2.539 1.00 0.00 C ATOM 524 CG ASP A 123 11.946 20.791 3.058 1.00 0.00 C ATOM 525 OD1 ASP A 123 12.759 21.358 2.303 1.00 0.00 O ATOM 526 OD2 ASP A 123 11.625 21.164 4.210 1.00 0.00 O ATOM 0 H ASP A 123 9.643 17.852 1.929 1.00 0.00 H new ATOM 0 HA ASP A 123 9.573 20.675 1.900 1.00 0.00 H new ATOM 0 HB2 ASP A 123 10.874 18.955 3.375 1.00 0.00 H new ATOM 0 HB3 ASP A 123 12.034 18.887 2.064 1.00 0.00 H new ATOM 531 N GLU A 124 11.216 19.244 -0.587 1.00 0.00 N ATOM 532 CA GLU A 124 11.856 19.463 -1.872 1.00 0.00 C ATOM 533 C GLU A 124 10.817 19.789 -2.949 1.00 0.00 C ATOM 534 O GLU A 124 10.887 20.848 -3.571 1.00 0.00 O ATOM 535 CB GLU A 124 12.656 18.204 -2.228 1.00 0.00 C ATOM 536 CG GLU A 124 13.629 18.494 -3.371 1.00 0.00 C ATOM 537 CD GLU A 124 14.407 17.235 -3.738 1.00 0.00 C ATOM 538 OE1 GLU A 124 15.290 16.858 -2.934 1.00 0.00 O ATOM 539 OE2 GLU A 124 14.102 16.669 -4.807 1.00 0.00 O ATOM 0 H GLU A 124 11.141 18.260 -0.328 1.00 0.00 H new ATOM 0 HA GLU A 124 12.529 20.318 -1.815 1.00 0.00 H new ATOM 0 HB2 GLU A 124 13.206 17.856 -1.354 1.00 0.00 H new ATOM 0 HB3 GLU A 124 11.975 17.403 -2.516 1.00 0.00 H new ATOM 0 HG2 GLU A 124 13.081 18.857 -4.240 1.00 0.00 H new ATOM 0 HG3 GLU A 124 14.320 19.284 -3.077 1.00 0.00 H new ATOM 546 N GLN A 125 9.859 18.878 -3.177 1.00 0.00 N ATOM 547 CA GLN A 125 8.834 19.076 -4.197 1.00 0.00 C ATOM 548 C GLN A 125 7.766 20.039 -3.681 1.00 0.00 C ATOM 549 O GLN A 125 7.714 21.192 -4.103 1.00 0.00 O ATOM 550 CB GLN A 125 8.209 17.726 -4.579 1.00 0.00 C ATOM 551 CG GLN A 125 9.070 17.019 -5.633 1.00 0.00 C ATOM 552 CD GLN A 125 10.426 16.608 -5.067 1.00 0.00 C ATOM 553 OE1 GLN A 125 10.496 15.840 -4.112 1.00 0.00 O ATOM 554 NE2 GLN A 125 11.503 17.122 -5.659 1.00 0.00 N ATOM 0 H GLN A 125 9.778 17.999 -2.666 1.00 0.00 H new ATOM 0 HA GLN A 125 9.290 19.510 -5.087 1.00 0.00 H new ATOM 0 HB2 GLN A 125 8.117 17.097 -3.694 1.00 0.00 H new ATOM 0 HB3 GLN A 125 7.202 17.881 -4.967 1.00 0.00 H new ATOM 0 HG2 GLN A 125 8.546 16.137 -6.000 1.00 0.00 H new ATOM 0 HG3 GLN A 125 9.217 17.680 -6.487 1.00 0.00 H new ATOM 0 HE21 GLN A 125 11.396 17.757 -6.450 1.00 0.00 H new ATOM 0 HE22 GLN A 125 12.435 16.881 -5.321 1.00 0.00 H new ATOM 563 N GLY A 126 6.910 19.560 -2.771 1.00 0.00 N ATOM 564 CA GLY A 126 5.842 20.371 -2.210 1.00 0.00 C ATOM 565 C GLY A 126 4.686 19.480 -1.775 1.00 0.00 C ATOM 566 O GLY A 126 4.777 18.791 -0.761 1.00 0.00 O ATOM 0 H GLY A 126 6.943 18.607 -2.410 1.00 0.00 H new ATOM 0 HA2 GLY A 126 6.215 20.939 -1.358 1.00 0.00 H new ATOM 0 HA3 GLY A 126 5.497 21.094 -2.949 1.00 0.00 H new ATOM 570 N LYS A 127 3.595 19.497 -2.550 1.00 0.00 N ATOM 571 CA LYS A 127 2.418 18.696 -2.258 1.00 0.00 C ATOM 572 C LYS A 127 1.579 18.576 -3.530 1.00 0.00 C ATOM 573 O LYS A 127 0.554 19.248 -3.666 1.00 0.00 O ATOM 574 CB LYS A 127 1.619 19.360 -1.127 1.00 0.00 C ATOM 575 CG LYS A 127 0.499 18.419 -0.655 1.00 0.00 C ATOM 576 CD LYS A 127 -0.566 19.214 0.112 1.00 0.00 C ATOM 577 CE LYS A 127 -1.745 19.550 -0.812 1.00 0.00 C ATOM 578 NZ LYS A 127 -1.322 20.380 -1.956 1.00 0.00 N ATOM 0 H LYS A 127 3.511 20.067 -3.392 1.00 0.00 H new ATOM 0 HA LYS A 127 2.704 17.697 -1.930 1.00 0.00 H new ATOM 0 HB2 LYS A 127 2.281 19.598 -0.294 1.00 0.00 H new ATOM 0 HB3 LYS A 127 1.193 20.301 -1.475 1.00 0.00 H new ATOM 0 HG2 LYS A 127 0.046 17.921 -1.512 1.00 0.00 H new ATOM 0 HG3 LYS A 127 0.913 17.639 -0.016 1.00 0.00 H new ATOM 0 HD2 LYS A 127 -0.917 18.635 0.966 1.00 0.00 H new ATOM 0 HD3 LYS A 127 -0.131 20.132 0.507 1.00 0.00 H new ATOM 0 HE2 LYS A 127 -2.195 18.627 -1.178 1.00 0.00 H new ATOM 0 HE3 LYS A 127 -2.513 20.076 -0.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 127 -2.161 20.769 -2.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 127 -0.724 21.160 -1.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 127 -0.783 19.797 -2.627 1.00 0.00 H new ATOM 592 N SER A 128 2.022 17.722 -4.458 1.00 0.00 N ATOM 593 CA SER A 128 1.332 17.524 -5.728 1.00 0.00 C ATOM 594 C SER A 128 1.375 16.050 -6.129 1.00 0.00 C ATOM 595 O SER A 128 1.288 15.736 -7.313 1.00 0.00 O ATOM 596 CB SER A 128 1.998 18.393 -6.800 1.00 0.00 C ATOM 597 OG SER A 128 2.000 19.744 -6.387 1.00 0.00 O ATOM 0 H SER A 128 2.862 17.155 -4.348 1.00 0.00 H new ATOM 0 HA SER A 128 0.287 17.816 -5.626 1.00 0.00 H new ATOM 0 HB2 SER A 128 3.020 18.054 -6.973 1.00 0.00 H new ATOM 0 HB3 SER A 128 1.465 18.293 -7.745 1.00 0.00 H new ATOM 0 HG SER A 128 2.428 20.296 -7.075 1.00 0.00 H new ATOM 603 N LEU A 129 1.512 15.152 -5.138 1.00 0.00 N ATOM 604 CA LEU A 129 1.562 13.707 -5.364 1.00 0.00 C ATOM 605 C LEU A 129 2.950 13.295 -5.863 1.00 0.00 C ATOM 606 O LEU A 129 3.520 12.326 -5.362 1.00 0.00 O ATOM 607 CB LEU A 129 0.467 13.279 -6.357 1.00 0.00 C ATOM 608 CG LEU A 129 0.006 11.852 -6.039 1.00 0.00 C ATOM 609 CD1 LEU A 129 -1.064 11.884 -4.943 1.00 0.00 C ATOM 610 CD2 LEU A 129 -0.577 11.211 -7.298 1.00 0.00 C ATOM 0 H LEU A 129 1.591 15.415 -4.156 1.00 0.00 H new ATOM 0 HA LEU A 129 1.376 13.197 -4.419 1.00 0.00 H new ATOM 0 HB2 LEU A 129 -0.378 13.965 -6.299 1.00 0.00 H new ATOM 0 HB3 LEU A 129 0.849 13.329 -7.377 1.00 0.00 H new ATOM 0 HG LEU A 129 0.859 11.269 -5.693 1.00 0.00 H new ATOM 0 HD11 LEU A 129 -1.388 10.867 -4.721 1.00 0.00 H new ATOM 0 HD12 LEU A 129 -0.649 12.337 -4.043 1.00 0.00 H new ATOM 0 HD13 LEU A 129 -1.917 12.470 -5.284 1.00 0.00 H new ATOM 0 HD21 LEU A 129 -0.905 10.196 -7.071 1.00 0.00 H new ATOM 0 HD22 LEU A 129 -1.427 11.798 -7.645 1.00 0.00 H new ATOM 0 HD23 LEU A 129 0.185 11.181 -8.077 1.00 0.00 H new ATOM 622 N ASP A 130 3.494 14.037 -6.847 1.00 0.00 N ATOM 623 CA ASP A 130 4.816 13.764 -7.406 1.00 0.00 C ATOM 624 C ASP A 130 5.859 13.656 -6.295 1.00 0.00 C ATOM 625 O ASP A 130 6.817 12.899 -6.422 1.00 0.00 O ATOM 626 CB ASP A 130 5.193 14.877 -8.386 1.00 0.00 C ATOM 627 CG ASP A 130 4.452 14.711 -9.705 1.00 0.00 C ATOM 628 OD1 ASP A 130 4.803 13.757 -10.435 1.00 0.00 O ATOM 629 OD2 ASP A 130 3.552 15.539 -9.959 1.00 0.00 O ATOM 0 H ASP A 130 3.025 14.838 -7.270 1.00 0.00 H new ATOM 0 HA ASP A 130 4.789 12.812 -7.936 1.00 0.00 H new ATOM 0 HB2 ASP A 130 4.955 15.847 -7.950 1.00 0.00 H new ATOM 0 HB3 ASP A 130 6.268 14.862 -8.564 1.00 0.00 H new ATOM 634 N ASP A 131 5.661 14.415 -5.206 1.00 0.00 N ATOM 635 CA ASP A 131 6.554 14.393 -4.052 1.00 0.00 C ATOM 636 C ASP A 131 6.921 12.949 -3.698 1.00 0.00 C ATOM 637 O ASP A 131 8.101 12.604 -3.656 1.00 0.00 O ATOM 638 CB ASP A 131 5.869 15.093 -2.866 1.00 0.00 C ATOM 639 CG ASP A 131 4.358 14.875 -2.885 1.00 0.00 C ATOM 640 OD1 ASP A 131 3.927 13.805 -2.407 1.00 0.00 O ATOM 641 OD2 ASP A 131 3.661 15.786 -3.387 1.00 0.00 O ATOM 0 H ASP A 131 4.876 15.059 -5.107 1.00 0.00 H new ATOM 0 HA ASP A 131 7.475 14.925 -4.290 1.00 0.00 H new ATOM 0 HB2 ASP A 131 6.281 14.713 -1.931 1.00 0.00 H new ATOM 0 HB3 ASP A 131 6.084 16.161 -2.899 1.00 0.00 H new ATOM 646 N PHE A 132 5.909 12.112 -3.450 1.00 0.00 N ATOM 647 CA PHE A 132 6.123 10.712 -3.116 1.00 0.00 C ATOM 648 C PHE A 132 5.940 9.847 -4.363 1.00 0.00 C ATOM 649 O PHE A 132 6.876 9.178 -4.796 1.00 0.00 O ATOM 650 CB PHE A 132 5.143 10.302 -2.016 1.00 0.00 C ATOM 651 CG PHE A 132 5.422 10.972 -0.689 1.00 0.00 C ATOM 652 CD1 PHE A 132 6.657 10.772 -0.051 1.00 0.00 C ATOM 653 CD2 PHE A 132 4.449 11.793 -0.094 1.00 0.00 C ATOM 654 CE1 PHE A 132 6.920 11.394 1.178 1.00 0.00 C ATOM 655 CE2 PHE A 132 4.712 12.414 1.138 1.00 0.00 C ATOM 656 CZ PHE A 132 5.948 12.215 1.774 1.00 0.00 C ATOM 0 H PHE A 132 4.928 12.389 -3.476 1.00 0.00 H new ATOM 0 HA PHE A 132 7.140 10.568 -2.751 1.00 0.00 H new ATOM 0 HB2 PHE A 132 4.129 10.546 -2.333 1.00 0.00 H new ATOM 0 HB3 PHE A 132 5.185 9.221 -1.886 1.00 0.00 H new ATOM 0 HD1 PHE A 132 7.404 10.139 -0.507 1.00 0.00 H new ATOM 0 HD2 PHE A 132 3.499 11.946 -0.584 1.00 0.00 H new ATOM 0 HE1 PHE A 132 7.871 11.242 1.667 1.00 0.00 H new ATOM 0 HE2 PHE A 132 3.964 13.044 1.596 1.00 0.00 H new ATOM 0 HZ PHE A 132 6.151 12.693 2.721 1.00 0.00 H new ATOM 666 N LEU A 133 4.731 9.859 -4.940 1.00 0.00 N ATOM 667 CA LEU A 133 4.438 9.078 -6.130 1.00 0.00 C ATOM 668 C LEU A 133 4.874 9.868 -7.361 1.00 0.00 C ATOM 669 O LEU A 133 4.052 10.496 -8.023 1.00 0.00 O ATOM 670 CB LEU A 133 2.937 8.754 -6.175 1.00 0.00 C ATOM 671 CG LEU A 133 2.637 7.750 -7.301 1.00 0.00 C ATOM 672 CD1 LEU A 133 3.122 6.351 -6.902 1.00 0.00 C ATOM 673 CD2 LEU A 133 1.130 7.706 -7.552 1.00 0.00 C ATOM 0 H LEU A 133 3.943 10.406 -4.594 1.00 0.00 H new ATOM 0 HA LEU A 133 4.985 8.135 -6.111 1.00 0.00 H new ATOM 0 HB2 LEU A 133 2.619 8.342 -5.217 1.00 0.00 H new ATOM 0 HB3 LEU A 133 2.366 9.669 -6.333 1.00 0.00 H new ATOM 0 HG LEU A 133 3.156 8.065 -8.206 1.00 0.00 H new ATOM 0 HD11 LEU A 133 2.905 5.648 -7.706 1.00 0.00 H new ATOM 0 HD12 LEU A 133 4.197 6.376 -6.722 1.00 0.00 H new ATOM 0 HD13 LEU A 133 2.610 6.034 -5.994 1.00 0.00 H new ATOM 0 HD21 LEU A 133 0.915 6.995 -8.350 1.00 0.00 H new ATOM 0 HD22 LEU A 133 0.618 7.395 -6.641 1.00 0.00 H new ATOM 0 HD23 LEU A 133 0.781 8.696 -7.844 1.00 0.00 H new ATOM 685 N ILE A 134 6.178 9.831 -7.652 1.00 0.00 N ATOM 686 CA ILE A 134 6.750 10.542 -8.788 1.00 0.00 C ATOM 687 C ILE A 134 6.053 10.096 -10.075 1.00 0.00 C ATOM 688 O ILE A 134 6.216 8.953 -10.497 1.00 0.00 O ATOM 689 CB ILE A 134 8.263 10.261 -8.847 1.00 0.00 C ATOM 690 CG1 ILE A 134 8.937 10.744 -7.547 1.00 0.00 C ATOM 691 CG2 ILE A 134 8.881 10.996 -10.041 1.00 0.00 C ATOM 692 CD1 ILE A 134 10.209 9.934 -7.286 1.00 0.00 C ATOM 0 H ILE A 134 6.861 9.307 -7.105 1.00 0.00 H new ATOM 0 HA ILE A 134 6.600 11.616 -8.677 1.00 0.00 H new ATOM 0 HB ILE A 134 8.419 9.188 -8.959 1.00 0.00 H new ATOM 0 HG12 ILE A 134 9.180 11.804 -7.625 1.00 0.00 H new ATOM 0 HG13 ILE A 134 8.249 10.636 -6.709 1.00 0.00 H new ATOM 0 HG21 ILE A 134 9.951 10.794 -10.078 1.00 0.00 H new ATOM 0 HG22 ILE A 134 8.414 10.649 -10.963 1.00 0.00 H new ATOM 0 HG23 ILE A 134 8.718 12.068 -9.932 1.00 0.00 H new ATOM 0 HD11 ILE A 134 10.679 10.281 -6.366 1.00 0.00 H new ATOM 0 HD12 ILE A 134 9.955 8.879 -7.188 1.00 0.00 H new ATOM 0 HD13 ILE A 134 10.901 10.064 -8.118 1.00 0.00 H new ATOM 704 N LYS A 135 5.272 11.015 -10.679 1.00 0.00 N ATOM 705 CA LYS A 135 4.507 10.764 -11.906 1.00 0.00 C ATOM 706 C LYS A 135 3.696 9.462 -11.805 1.00 0.00 C ATOM 707 O LYS A 135 3.480 8.938 -10.712 1.00 0.00 O ATOM 708 CB LYS A 135 5.445 10.771 -13.139 1.00 0.00 C ATOM 709 CG LYS A 135 6.277 9.476 -13.237 1.00 0.00 C ATOM 710 CD LYS A 135 6.574 9.167 -14.708 1.00 0.00 C ATOM 711 CE LYS A 135 7.230 7.788 -14.832 1.00 0.00 C ATOM 712 NZ LYS A 135 6.284 6.710 -14.474 1.00 0.00 N ATOM 0 H LYS A 135 5.157 11.963 -10.319 1.00 0.00 H new ATOM 0 HA LYS A 135 3.786 11.572 -12.033 1.00 0.00 H new ATOM 0 HB2 LYS A 135 4.852 10.891 -14.046 1.00 0.00 H new ATOM 0 HB3 LYS A 135 6.115 11.629 -13.081 1.00 0.00 H new ATOM 0 HG2 LYS A 135 7.209 9.588 -12.683 1.00 0.00 H new ATOM 0 HG3 LYS A 135 5.734 8.647 -12.783 1.00 0.00 H new ATOM 0 HD2 LYS A 135 5.651 9.193 -15.287 1.00 0.00 H new ATOM 0 HD3 LYS A 135 7.232 9.930 -15.123 1.00 0.00 H new ATOM 0 HE2 LYS A 135 7.583 7.641 -15.853 1.00 0.00 H new ATOM 0 HE3 LYS A 135 8.104 7.739 -14.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 135 6.716 5.787 -14.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 135 6.059 6.768 -13.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 135 5.411 6.816 -15.029 1.00 0.00 H new ATOM 726 N GLN A 136 3.251 8.949 -12.960 1.00 0.00 N ATOM 727 CA GLN A 136 2.500 7.707 -13.032 1.00 0.00 C ATOM 728 C GLN A 136 3.334 6.677 -13.787 1.00 0.00 C ATOM 729 O GLN A 136 3.633 6.975 -14.967 1.00 0.00 O ATOM 730 CB GLN A 136 1.161 7.953 -13.744 1.00 0.00 C ATOM 731 CG GLN A 136 0.344 9.024 -13.002 1.00 0.00 C ATOM 732 CD GLN A 136 0.099 8.637 -11.545 1.00 0.00 C ATOM 733 OE1 GLN A 136 0.403 9.406 -10.638 1.00 0.00 O ATOM 734 NE2 GLN A 136 -0.453 7.444 -11.323 1.00 0.00 N ATOM 735 OXT GLN A 136 3.976 5.871 -13.081 1.00 0.00 O ATOM 0 H GLN A 136 3.406 9.390 -13.866 1.00 0.00 H new ATOM 0 HA GLN A 136 2.288 7.333 -12.030 1.00 0.00 H new ATOM 0 HB2 GLN A 136 1.342 8.272 -14.771 1.00 0.00 H new ATOM 0 HB3 GLN A 136 0.593 7.024 -13.794 1.00 0.00 H new ATOM 0 HG2 GLN A 136 0.872 9.977 -13.042 1.00 0.00 H new ATOM 0 HG3 GLN A 136 -0.612 9.167 -13.506 1.00 0.00 H new ATOM 0 HE21 GLN A 136 -0.689 6.837 -12.108 1.00 0.00 H new ATOM 0 HE22 GLN A 136 -0.639 7.138 -10.368 1.00 0.00 H new TER 744 GLN A 136