USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=14 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 Set 1.1: A 96 TYR OH : rot 30:sc= 0.688 USER MOD Set 1.2: A 128 SER OG : rot 81:sc= 0.471 USER MOD Single : A 91 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 95 LYS NZ :NH3+ -163:sc= -0.0202 (180deg=-0.217) USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD Single : A 98 TYR OH : rot 180:sc= 0 USER MOD Single : A 102 ASN : amide:sc= -0.0638 X(o=-0.064,f=-0.097) USER MOD Single : A 105 THR OG1 : rot -52:sc= 0.156 USER MOD Single : A 106 LYS NZ :NH3+ 152:sc= 0.716 (180deg=-0.0371!) USER MOD Single : A 107 THR OG1 : rot 180:sc=-0.00222 USER MOD Single : A 109 THR OG1 : rot 15:sc= 0.702 USER MOD Single : A 111 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 114 THR OG1 : rot 180:sc= 0.0953 USER MOD Single : A 119 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 120 LYS NZ :NH3+ -164:sc= 2.44 (180deg=2.36) USER MOD Single : A 122 MET CE :methyl 148:sc= -0.165 (180deg=-0.853) USER MOD Single : A 125 GLN : amide:sc= -0.275 X(o=-0.28,f=-0.28) USER MOD Single : A 127 LYS NZ :NH3+ 171:sc= -0.0295 (180deg=-0.173) USER MOD Single : A 135 LYS NZ :NH3+ -147:sc= 0.738 (180deg=-0.387) USER MOD Single : A 136 GLN : amide:sc= 0.865 K(o=0.87,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 90 -0.538 -6.534 -15.273 1.00 0.00 N ATOM 2 CA ALA A 90 -0.519 -6.324 -13.815 1.00 0.00 C ATOM 3 C ALA A 90 -1.785 -5.595 -13.374 1.00 0.00 C ATOM 4 O ALA A 90 -2.502 -5.042 -14.207 1.00 0.00 O ATOM 5 CB ALA A 90 0.722 -5.527 -13.409 1.00 0.00 C ATOM 0 HA ALA A 90 -0.484 -7.295 -13.321 1.00 0.00 H new ATOM 0 HB1 ALA A 90 0.722 -5.380 -12.329 1.00 0.00 H new ATOM 0 HB2 ALA A 90 1.618 -6.075 -13.701 1.00 0.00 H new ATOM 0 HB3 ALA A 90 0.711 -4.558 -13.907 1.00 0.00 H new ATOM 13 N GLN A 91 -2.057 -5.596 -12.065 1.00 0.00 N ATOM 14 CA GLN A 91 -3.231 -4.940 -11.514 1.00 0.00 C ATOM 15 C GLN A 91 -2.977 -4.608 -10.044 1.00 0.00 C ATOM 16 O GLN A 91 -2.266 -5.342 -9.362 1.00 0.00 O ATOM 17 CB GLN A 91 -4.445 -5.865 -11.668 1.00 0.00 C ATOM 18 CG GLN A 91 -5.722 -5.133 -11.245 1.00 0.00 C ATOM 19 CD GLN A 91 -6.959 -5.950 -11.596 1.00 0.00 C ATOM 20 OE1 GLN A 91 -7.736 -5.561 -12.465 1.00 0.00 O ATOM 21 NE2 GLN A 91 -7.142 -7.084 -10.921 1.00 0.00 N ATOM 0 H GLN A 91 -1.469 -6.051 -11.367 1.00 0.00 H new ATOM 0 HA GLN A 91 -3.433 -4.012 -12.049 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -4.532 -6.195 -12.703 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -4.310 -6.759 -11.059 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -5.699 -4.944 -10.172 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -5.770 -4.162 -11.739 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -6.470 -7.367 -10.208 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -7.954 -7.669 -11.118 1.00 0.00 H new ATOM 30 N ARG A 92 -3.563 -3.498 -9.569 1.00 0.00 N ATOM 31 CA ARG A 92 -3.411 -3.054 -8.188 1.00 0.00 C ATOM 32 C ARG A 92 -1.925 -2.853 -7.851 1.00 0.00 C ATOM 33 O ARG A 92 -1.336 -3.666 -7.136 1.00 0.00 O ATOM 34 CB ARG A 92 -4.061 -4.079 -7.248 1.00 0.00 C ATOM 35 CG ARG A 92 -4.213 -3.475 -5.845 1.00 0.00 C ATOM 36 CD ARG A 92 -4.548 -4.579 -4.841 1.00 0.00 C ATOM 37 NE ARG A 92 -3.409 -5.490 -4.666 1.00 0.00 N ATOM 38 CZ ARG A 92 -3.454 -6.581 -3.882 1.00 0.00 C ATOM 39 NH1 ARG A 92 -4.571 -6.875 -3.200 1.00 0.00 N ATOM 40 NH2 ARG A 92 -2.380 -7.376 -3.784 1.00 0.00 N ATOM 0 H ARG A 92 -4.153 -2.889 -10.136 1.00 0.00 H new ATOM 0 HA ARG A 92 -3.912 -2.095 -8.057 1.00 0.00 H new ATOM 0 HB2 ARG A 92 -5.037 -4.373 -7.635 1.00 0.00 H new ATOM 0 HB3 ARG A 92 -3.451 -4.981 -7.201 1.00 0.00 H new ATOM 0 HG2 ARG A 92 -3.291 -2.973 -5.553 1.00 0.00 H new ATOM 0 HG3 ARG A 92 -5.000 -2.721 -5.847 1.00 0.00 H new ATOM 0 HD2 ARG A 92 -4.815 -4.135 -3.882 1.00 0.00 H new ATOM 0 HD3 ARG A 92 -5.417 -5.139 -5.186 1.00 0.00 H new ATOM 0 HE ARG A 92 -2.542 -5.285 -5.163 1.00 0.00 H new ATOM 0 HH11 ARG A 92 -5.389 -6.270 -3.276 1.00 0.00 H new ATOM 0 HH12 ARG A 92 -4.603 -7.703 -2.606 1.00 0.00 H new ATOM 0 HH21 ARG A 92 -1.531 -7.153 -4.304 1.00 0.00 H new ATOM 0 HH22 ARG A 92 -2.411 -8.204 -3.190 1.00 0.00 H new ATOM 54 N PRO A 93 -1.313 -1.767 -8.365 1.00 0.00 N ATOM 55 CA PRO A 93 0.081 -1.458 -8.113 1.00 0.00 C ATOM 56 C PRO A 93 0.297 -1.096 -6.640 1.00 0.00 C ATOM 57 O PRO A 93 -0.646 -1.099 -5.847 1.00 0.00 O ATOM 58 CB PRO A 93 0.418 -0.277 -9.029 1.00 0.00 C ATOM 59 CG PRO A 93 -0.904 0.200 -9.645 1.00 0.00 C ATOM 60 CD PRO A 93 -1.977 -0.801 -9.217 1.00 0.00 C ATOM 0 HA PRO A 93 0.727 -2.312 -8.317 1.00 0.00 H new ATOM 0 HB2 PRO A 93 0.893 0.526 -8.465 1.00 0.00 H new ATOM 0 HB3 PRO A 93 1.120 -0.579 -9.807 1.00 0.00 H new ATOM 0 HG2 PRO A 93 -1.152 1.204 -9.299 1.00 0.00 H new ATOM 0 HG3 PRO A 93 -0.830 0.246 -10.731 1.00 0.00 H new ATOM 0 HD2 PRO A 93 -2.785 -0.301 -8.682 1.00 0.00 H new ATOM 0 HD3 PRO A 93 -2.423 -1.288 -10.084 1.00 0.00 H new ATOM 68 N ALA A 94 1.547 -0.778 -6.278 1.00 0.00 N ATOM 69 CA ALA A 94 1.888 -0.404 -4.914 1.00 0.00 C ATOM 70 C ALA A 94 1.095 0.838 -4.504 1.00 0.00 C ATOM 71 O ALA A 94 0.776 1.680 -5.342 1.00 0.00 O ATOM 72 CB ALA A 94 3.391 -0.135 -4.825 1.00 0.00 C ATOM 0 H ALA A 94 2.338 -0.775 -6.922 1.00 0.00 H new ATOM 0 HA ALA A 94 1.632 -1.217 -4.234 1.00 0.00 H new ATOM 0 HB1 ALA A 94 3.651 0.146 -3.804 1.00 0.00 H new ATOM 0 HB2 ALA A 94 3.939 -1.035 -5.104 1.00 0.00 H new ATOM 0 HB3 ALA A 94 3.656 0.676 -5.503 1.00 0.00 H new ATOM 78 N LYS A 95 0.776 0.943 -3.206 1.00 0.00 N ATOM 79 CA LYS A 95 0.011 2.064 -2.683 1.00 0.00 C ATOM 80 C LYS A 95 0.731 3.379 -2.986 1.00 0.00 C ATOM 81 O LYS A 95 0.146 4.278 -3.582 1.00 0.00 O ATOM 82 CB LYS A 95 -0.187 1.875 -1.171 1.00 0.00 C ATOM 83 CG LYS A 95 -0.889 3.095 -0.549 1.00 0.00 C ATOM 84 CD LYS A 95 -2.280 3.285 -1.171 1.00 0.00 C ATOM 85 CE LYS A 95 -3.039 4.390 -0.426 1.00 0.00 C ATOM 86 NZ LYS A 95 -3.421 3.962 0.931 1.00 0.00 N ATOM 0 H LYS A 95 1.042 0.255 -2.501 1.00 0.00 H new ATOM 0 HA LYS A 95 -0.967 2.102 -3.163 1.00 0.00 H new ATOM 0 HB2 LYS A 95 -0.779 0.978 -0.988 1.00 0.00 H new ATOM 0 HB3 LYS A 95 0.779 1.723 -0.690 1.00 0.00 H new ATOM 0 HG2 LYS A 95 -0.981 2.960 0.529 1.00 0.00 H new ATOM 0 HG3 LYS A 95 -0.287 3.990 -0.708 1.00 0.00 H new ATOM 0 HD2 LYS A 95 -2.184 3.545 -2.225 1.00 0.00 H new ATOM 0 HD3 LYS A 95 -2.840 2.351 -1.123 1.00 0.00 H new ATOM 0 HE2 LYS A 95 -2.417 5.283 -0.365 1.00 0.00 H new ATOM 0 HE3 LYS A 95 -3.933 4.662 -0.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 -4.162 4.593 1.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 -3.781 2.987 0.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 -2.590 4.004 1.555 1.00 0.00 H new ATOM 100 N TYR A 96 2.000 3.482 -2.567 1.00 0.00 N ATOM 101 CA TYR A 96 2.796 4.682 -2.775 1.00 0.00 C ATOM 102 C TYR A 96 4.226 4.285 -3.110 1.00 0.00 C ATOM 103 O TYR A 96 4.767 3.331 -2.543 1.00 0.00 O ATOM 104 CB TYR A 96 2.735 5.560 -1.510 1.00 0.00 C ATOM 105 CG TYR A 96 2.385 7.015 -1.781 1.00 0.00 C ATOM 106 CD1 TYR A 96 1.262 7.342 -2.567 1.00 0.00 C ATOM 107 CD2 TYR A 96 3.173 8.043 -1.233 1.00 0.00 C ATOM 108 CE1 TYR A 96 0.938 8.687 -2.807 1.00 0.00 C ATOM 109 CE2 TYR A 96 2.844 9.389 -1.474 1.00 0.00 C ATOM 110 CZ TYR A 96 1.727 9.711 -2.263 1.00 0.00 C ATOM 111 OH TYR A 96 1.403 11.014 -2.501 1.00 0.00 O ATOM 0 H TYR A 96 2.494 2.736 -2.078 1.00 0.00 H new ATOM 0 HA TYR A 96 2.400 5.261 -3.609 1.00 0.00 H new ATOM 0 HB2 TYR A 96 1.997 5.141 -0.825 1.00 0.00 H new ATOM 0 HB3 TYR A 96 3.700 5.518 -1.004 1.00 0.00 H new ATOM 0 HD1 TYR A 96 0.650 6.557 -2.985 1.00 0.00 H new ATOM 0 HD2 TYR A 96 4.032 7.798 -0.626 1.00 0.00 H new ATOM 0 HE1 TYR A 96 0.078 8.934 -3.412 1.00 0.00 H new ATOM 0 HE2 TYR A 96 3.451 10.176 -1.052 1.00 0.00 H new ATOM 0 HH TYR A 96 0.433 11.094 -2.618 1.00 0.00 H new ATOM 121 N SER A 97 4.823 5.021 -4.045 1.00 0.00 N ATOM 122 CA SER A 97 6.166 4.762 -4.514 1.00 0.00 C ATOM 123 C SER A 97 7.177 5.563 -3.698 1.00 0.00 C ATOM 124 O SER A 97 6.799 6.406 -2.890 1.00 0.00 O ATOM 125 CB SER A 97 6.238 5.155 -5.986 1.00 0.00 C ATOM 126 OG SER A 97 5.247 4.461 -6.716 1.00 0.00 O ATOM 0 H SER A 97 4.377 5.819 -4.497 1.00 0.00 H new ATOM 0 HA SER A 97 6.407 3.705 -4.397 1.00 0.00 H new ATOM 0 HB2 SER A 97 6.095 6.230 -6.092 1.00 0.00 H new ATOM 0 HB3 SER A 97 7.225 4.924 -6.386 1.00 0.00 H new ATOM 0 HG SER A 97 5.296 4.718 -7.660 1.00 0.00 H new ATOM 132 N TYR A 98 8.469 5.302 -3.918 1.00 0.00 N ATOM 133 CA TYR A 98 9.527 6.015 -3.227 1.00 0.00 C ATOM 134 C TYR A 98 10.774 6.009 -4.109 1.00 0.00 C ATOM 135 O TYR A 98 11.361 4.958 -4.338 1.00 0.00 O ATOM 136 CB TYR A 98 9.790 5.337 -1.870 1.00 0.00 C ATOM 137 CG TYR A 98 10.227 6.291 -0.770 1.00 0.00 C ATOM 138 CD1 TYR A 98 11.136 7.335 -1.040 1.00 0.00 C ATOM 139 CD2 TYR A 98 9.721 6.128 0.535 1.00 0.00 C ATOM 140 CE1 TYR A 98 11.528 8.210 -0.013 1.00 0.00 C ATOM 141 CE2 TYR A 98 10.116 7.004 1.560 1.00 0.00 C ATOM 142 CZ TYR A 98 11.018 8.045 1.286 1.00 0.00 C ATOM 143 OH TYR A 98 11.396 8.898 2.282 1.00 0.00 O ATOM 0 H TYR A 98 8.800 4.596 -4.575 1.00 0.00 H new ATOM 0 HA TYR A 98 9.242 7.050 -3.037 1.00 0.00 H new ATOM 0 HB2 TYR A 98 8.883 4.824 -1.551 1.00 0.00 H new ATOM 0 HB3 TYR A 98 10.558 4.575 -2.000 1.00 0.00 H new ATOM 0 HD1 TYR A 98 11.531 7.462 -2.037 1.00 0.00 H new ATOM 0 HD2 TYR A 98 9.028 5.328 0.748 1.00 0.00 H new ATOM 0 HE1 TYR A 98 12.222 9.010 -0.222 1.00 0.00 H new ATOM 0 HE2 TYR A 98 9.726 6.877 2.559 1.00 0.00 H new ATOM 0 HH TYR A 98 10.950 8.644 3.117 1.00 0.00 H new ATOM 153 N VAL A 99 11.171 7.185 -4.609 1.00 0.00 N ATOM 154 CA VAL A 99 12.346 7.303 -5.460 1.00 0.00 C ATOM 155 C VAL A 99 13.069 8.619 -5.160 1.00 0.00 C ATOM 156 O VAL A 99 12.835 9.624 -5.825 1.00 0.00 O ATOM 157 CB VAL A 99 11.936 7.205 -6.951 1.00 0.00 C ATOM 158 CG1 VAL A 99 11.644 5.746 -7.320 1.00 0.00 C ATOM 159 CG2 VAL A 99 10.679 8.041 -7.231 1.00 0.00 C ATOM 0 H VAL A 99 10.690 8.067 -4.434 1.00 0.00 H new ATOM 0 HA VAL A 99 13.033 6.483 -5.252 1.00 0.00 H new ATOM 0 HB VAL A 99 12.763 7.587 -7.550 1.00 0.00 H new ATOM 0 HG11 VAL A 99 11.357 5.687 -8.370 1.00 0.00 H new ATOM 0 HG12 VAL A 99 12.537 5.143 -7.154 1.00 0.00 H new ATOM 0 HG13 VAL A 99 10.831 5.369 -6.699 1.00 0.00 H new ATOM 0 HG21 VAL A 99 10.412 7.955 -8.284 1.00 0.00 H new ATOM 0 HG22 VAL A 99 9.855 7.676 -6.617 1.00 0.00 H new ATOM 0 HG23 VAL A 99 10.876 9.086 -6.990 1.00 0.00 H new ATOM 169 N ASP A 100 13.951 8.611 -4.145 1.00 0.00 N ATOM 170 CA ASP A 100 14.678 9.816 -3.756 1.00 0.00 C ATOM 171 C ASP A 100 15.975 9.470 -3.016 1.00 0.00 C ATOM 172 O ASP A 100 17.016 10.059 -3.304 1.00 0.00 O ATOM 173 CB ASP A 100 13.772 10.678 -2.871 1.00 0.00 C ATOM 174 CG ASP A 100 14.491 11.947 -2.427 1.00 0.00 C ATOM 175 OD1 ASP A 100 14.856 12.737 -3.324 1.00 0.00 O ATOM 176 OD2 ASP A 100 14.663 12.101 -1.200 1.00 0.00 O ATOM 0 H ASP A 100 14.171 7.786 -3.587 1.00 0.00 H new ATOM 0 HA ASP A 100 14.953 10.369 -4.654 1.00 0.00 H new ATOM 0 HB2 ASP A 100 12.867 10.941 -3.418 1.00 0.00 H new ATOM 0 HB3 ASP A 100 13.461 10.107 -1.996 1.00 0.00 H new ATOM 181 N GLU A 101 15.901 8.525 -2.058 1.00 0.00 N ATOM 182 CA GLU A 101 17.047 8.124 -1.229 1.00 0.00 C ATOM 183 C GLU A 101 18.349 8.115 -2.041 1.00 0.00 C ATOM 184 O GLU A 101 19.262 8.888 -1.755 1.00 0.00 O ATOM 185 CB GLU A 101 16.766 6.739 -0.627 1.00 0.00 C ATOM 186 CG GLU A 101 17.764 6.431 0.496 1.00 0.00 C ATOM 187 CD GLU A 101 17.406 7.183 1.773 1.00 0.00 C ATOM 188 OE1 GLU A 101 16.350 6.848 2.352 1.00 0.00 O ATOM 189 OE2 GLU A 101 18.195 8.078 2.145 1.00 0.00 O ATOM 0 H GLU A 101 15.042 8.020 -1.840 1.00 0.00 H new ATOM 0 HA GLU A 101 17.177 8.850 -0.427 1.00 0.00 H new ATOM 0 HB2 GLU A 101 15.749 6.705 -0.237 1.00 0.00 H new ATOM 0 HB3 GLU A 101 16.836 5.977 -1.403 1.00 0.00 H new ATOM 0 HG2 GLU A 101 17.775 5.359 0.693 1.00 0.00 H new ATOM 0 HG3 GLU A 101 18.770 6.707 0.178 1.00 0.00 H new ATOM 196 N ASN A 102 18.427 7.241 -3.053 1.00 0.00 N ATOM 197 CA ASN A 102 19.600 7.141 -3.911 1.00 0.00 C ATOM 198 C ASN A 102 19.135 6.945 -5.346 1.00 0.00 C ATOM 199 O ASN A 102 19.328 5.877 -5.926 1.00 0.00 O ATOM 200 CB ASN A 102 20.478 5.964 -3.456 1.00 0.00 C ATOM 201 CG ASN A 102 21.052 6.202 -2.063 1.00 0.00 C ATOM 202 OD1 ASN A 102 20.735 5.473 -1.128 1.00 0.00 O ATOM 203 ND2 ASN A 102 21.900 7.223 -1.927 1.00 0.00 N ATOM 0 H ASN A 102 17.680 6.590 -3.294 1.00 0.00 H new ATOM 0 HA ASN A 102 20.195 8.052 -3.847 1.00 0.00 H new ATOM 0 HB2 ASN A 102 19.888 5.047 -3.456 1.00 0.00 H new ATOM 0 HB3 ASN A 102 21.292 5.820 -4.166 1.00 0.00 H new ATOM 0 HD21 ASN A 102 22.314 7.424 -1.017 1.00 0.00 H new ATOM 0 HD22 ASN A 102 22.134 7.802 -2.733 1.00 0.00 H new ATOM 210 N GLY A 103 18.503 7.978 -5.915 1.00 0.00 N ATOM 211 CA GLY A 103 17.962 7.905 -7.261 1.00 0.00 C ATOM 212 C GLY A 103 16.602 7.216 -7.208 1.00 0.00 C ATOM 213 O GLY A 103 15.599 7.780 -7.642 1.00 0.00 O ATOM 0 H GLY A 103 18.357 8.876 -5.454 1.00 0.00 H new ATOM 0 HA2 GLY A 103 17.862 8.905 -7.682 1.00 0.00 H new ATOM 0 HA3 GLY A 103 18.640 7.352 -7.911 1.00 0.00 H new ATOM 217 N GLU A 104 16.582 5.997 -6.658 1.00 0.00 N ATOM 218 CA GLU A 104 15.361 5.233 -6.483 1.00 0.00 C ATOM 219 C GLU A 104 15.312 4.693 -5.051 1.00 0.00 C ATOM 220 O GLU A 104 16.332 4.684 -4.354 1.00 0.00 O ATOM 221 CB GLU A 104 15.299 4.102 -7.520 1.00 0.00 C ATOM 222 CG GLU A 104 16.420 3.076 -7.279 1.00 0.00 C ATOM 223 CD GLU A 104 15.848 1.726 -6.855 1.00 0.00 C ATOM 224 OE1 GLU A 104 15.046 1.715 -5.897 1.00 0.00 O ATOM 225 OE2 GLU A 104 16.222 0.723 -7.500 1.00 0.00 O ATOM 0 H GLU A 104 17.419 5.519 -6.324 1.00 0.00 H new ATOM 0 HA GLU A 104 14.490 5.870 -6.641 1.00 0.00 H new ATOM 0 HB2 GLU A 104 14.329 3.607 -7.467 1.00 0.00 H new ATOM 0 HB3 GLU A 104 15.390 4.518 -8.524 1.00 0.00 H new ATOM 0 HG2 GLU A 104 17.009 2.956 -8.189 1.00 0.00 H new ATOM 0 HG3 GLU A 104 17.096 3.446 -6.508 1.00 0.00 H new ATOM 232 N THR A 105 14.132 4.250 -4.609 1.00 0.00 N ATOM 233 CA THR A 105 13.961 3.702 -3.267 1.00 0.00 C ATOM 234 C THR A 105 12.796 2.704 -3.268 1.00 0.00 C ATOM 235 O THR A 105 12.130 2.522 -2.250 1.00 0.00 O ATOM 236 CB THR A 105 13.718 4.848 -2.263 1.00 0.00 C ATOM 237 OG1 THR A 105 14.444 5.999 -2.654 1.00 0.00 O ATOM 238 CG2 THR A 105 14.172 4.419 -0.865 1.00 0.00 C ATOM 0 H THR A 105 13.278 4.262 -5.167 1.00 0.00 H new ATOM 0 HA THR A 105 14.865 3.174 -2.963 1.00 0.00 H new ATOM 0 HB THR A 105 12.653 5.079 -2.248 1.00 0.00 H new ATOM 0 HG1 THR A 105 15.383 5.760 -2.800 1.00 0.00 H new ATOM 0 HG21 THR A 105 13.998 5.232 -0.160 1.00 0.00 H new ATOM 0 HG22 THR A 105 13.607 3.541 -0.552 1.00 0.00 H new ATOM 0 HG23 THR A 105 15.235 4.178 -0.886 1.00 0.00 H new ATOM 246 N LYS A 106 12.558 2.060 -4.423 1.00 0.00 N ATOM 247 CA LYS A 106 11.489 1.078 -4.577 1.00 0.00 C ATOM 248 C LYS A 106 10.138 1.694 -4.178 1.00 0.00 C ATOM 249 O LYS A 106 9.699 2.669 -4.792 1.00 0.00 O ATOM 250 CB LYS A 106 11.814 -0.177 -3.743 1.00 0.00 C ATOM 251 CG LYS A 106 13.191 -0.741 -4.127 1.00 0.00 C ATOM 252 CD LYS A 106 13.190 -1.201 -5.591 1.00 0.00 C ATOM 253 CE LYS A 106 14.430 -2.056 -5.867 1.00 0.00 C ATOM 254 NZ LYS A 106 15.663 -1.261 -5.735 1.00 0.00 N ATOM 0 H LYS A 106 13.105 2.210 -5.271 1.00 0.00 H new ATOM 0 HA LYS A 106 11.415 0.779 -5.623 1.00 0.00 H new ATOM 0 HB2 LYS A 106 11.800 0.072 -2.682 1.00 0.00 H new ATOM 0 HB3 LYS A 106 11.047 -0.935 -3.903 1.00 0.00 H new ATOM 0 HG2 LYS A 106 13.957 0.020 -3.979 1.00 0.00 H new ATOM 0 HG3 LYS A 106 13.443 -1.578 -3.476 1.00 0.00 H new ATOM 0 HD2 LYS A 106 12.287 -1.775 -5.801 1.00 0.00 H new ATOM 0 HD3 LYS A 106 13.179 -0.336 -6.254 1.00 0.00 H new ATOM 0 HE2 LYS A 106 14.459 -2.895 -5.172 1.00 0.00 H new ATOM 0 HE3 LYS A 106 14.370 -2.476 -6.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 106 16.448 -1.882 -5.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 106 15.885 -0.811 -6.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 106 15.527 -0.527 -5.011 1.00 0.00 H new ATOM 268 N THR A 107 9.479 1.121 -3.160 1.00 0.00 N ATOM 269 CA THR A 107 8.188 1.602 -2.690 1.00 0.00 C ATOM 270 C THR A 107 8.192 1.649 -1.162 1.00 0.00 C ATOM 271 O THR A 107 9.174 1.261 -0.530 1.00 0.00 O ATOM 272 CB THR A 107 7.078 0.678 -3.216 1.00 0.00 C ATOM 273 OG1 THR A 107 7.286 -0.635 -2.740 1.00 0.00 O ATOM 274 CG2 THR A 107 7.086 0.661 -4.747 1.00 0.00 C ATOM 0 H THR A 107 9.832 0.314 -2.646 1.00 0.00 H new ATOM 0 HA THR A 107 8.001 2.609 -3.064 1.00 0.00 H new ATOM 0 HB THR A 107 6.117 1.052 -2.864 1.00 0.00 H new ATOM 0 HG1 THR A 107 6.576 -1.221 -3.076 1.00 0.00 H new ATOM 0 HG21 THR A 107 6.295 0.003 -5.108 1.00 0.00 H new ATOM 0 HG22 THR A 107 6.918 1.670 -5.123 1.00 0.00 H new ATOM 0 HG23 THR A 107 8.050 0.298 -5.102 1.00 0.00 H new ATOM 282 N TRP A 108 7.093 2.126 -0.567 1.00 0.00 N ATOM 283 CA TRP A 108 6.982 2.237 0.883 1.00 0.00 C ATOM 284 C TRP A 108 6.856 0.851 1.524 1.00 0.00 C ATOM 285 O TRP A 108 7.226 0.678 2.681 1.00 0.00 O ATOM 286 CB TRP A 108 5.769 3.105 1.235 1.00 0.00 C ATOM 287 CG TRP A 108 5.950 4.570 0.967 1.00 0.00 C ATOM 288 CD1 TRP A 108 6.331 5.111 -0.201 1.00 0.00 C ATOM 289 CD2 TRP A 108 5.768 5.704 1.871 1.00 0.00 C ATOM 290 NE1 TRP A 108 6.406 6.477 -0.114 1.00 0.00 N ATOM 291 CE2 TRP A 108 6.067 6.907 1.155 1.00 0.00 C ATOM 292 CE3 TRP A 108 5.381 5.848 3.225 1.00 0.00 C ATOM 293 CZ2 TRP A 108 5.988 8.171 1.744 1.00 0.00 C ATOM 294 CZ3 TRP A 108 5.300 7.125 3.824 1.00 0.00 C ATOM 295 CH2 TRP A 108 5.603 8.282 3.085 1.00 0.00 C ATOM 0 H TRP A 108 6.266 2.442 -1.075 1.00 0.00 H new ATOM 0 HA TRP A 108 7.885 2.706 1.275 1.00 0.00 H new ATOM 0 HB2 TRP A 108 4.908 2.749 0.669 1.00 0.00 H new ATOM 0 HB3 TRP A 108 5.535 2.968 2.291 1.00 0.00 H new ATOM 0 HD1 TRP A 108 6.550 4.544 -1.093 1.00 0.00 H new ATOM 0 HE1 TRP A 108 6.675 7.092 -0.882 1.00 0.00 H new ATOM 0 HE3 TRP A 108 5.145 4.970 3.808 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 6.222 9.055 1.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 5.003 7.213 4.859 1.00 0.00 H new ATOM 0 HH2 TRP A 108 5.539 9.254 3.551 1.00 0.00 H new ATOM 306 N THR A 109 6.328 -0.127 0.764 1.00 0.00 N ATOM 307 CA THR A 109 6.131 -1.498 1.245 1.00 0.00 C ATOM 308 C THR A 109 5.439 -1.493 2.615 1.00 0.00 C ATOM 309 O THR A 109 5.869 -2.186 3.535 1.00 0.00 O ATOM 310 CB THR A 109 7.477 -2.256 1.301 1.00 0.00 C ATOM 311 OG1 THR A 109 8.388 -1.595 2.153 1.00 0.00 O ATOM 312 CG2 THR A 109 8.082 -2.346 -0.100 1.00 0.00 C ATOM 0 H THR A 109 6.028 0.016 -0.200 1.00 0.00 H new ATOM 0 HA THR A 109 5.483 -2.022 0.542 1.00 0.00 H new ATOM 0 HB THR A 109 7.288 -3.257 1.689 1.00 0.00 H new ATOM 0 HG1 THR A 109 7.906 -0.947 2.708 1.00 0.00 H new ATOM 0 HG21 THR A 109 9.030 -2.881 -0.053 1.00 0.00 H new ATOM 0 HG22 THR A 109 7.397 -2.879 -0.759 1.00 0.00 H new ATOM 0 HG23 THR A 109 8.251 -1.342 -0.488 1.00 0.00 H new ATOM 320 N GLY A 110 4.360 -0.706 2.739 1.00 0.00 N ATOM 321 CA GLY A 110 3.603 -0.615 3.980 1.00 0.00 C ATOM 322 C GLY A 110 4.495 -0.119 5.117 1.00 0.00 C ATOM 323 O GLY A 110 5.432 0.638 4.884 1.00 0.00 O ATOM 0 H GLY A 110 3.996 -0.123 1.985 1.00 0.00 H new ATOM 0 HA2 GLY A 110 2.760 0.063 3.849 1.00 0.00 H new ATOM 0 HA3 GLY A 110 3.190 -1.592 4.233 1.00 0.00 H new ATOM 327 N GLN A 111 4.186 -0.559 6.350 1.00 0.00 N ATOM 328 CA GLN A 111 4.937 -0.190 7.552 1.00 0.00 C ATOM 329 C GLN A 111 4.744 1.298 7.874 1.00 0.00 C ATOM 330 O GLN A 111 4.073 1.633 8.849 1.00 0.00 O ATOM 331 CB GLN A 111 6.425 -0.544 7.375 1.00 0.00 C ATOM 332 CG GLN A 111 7.122 -0.532 8.740 1.00 0.00 C ATOM 333 CD GLN A 111 8.607 -0.850 8.598 1.00 0.00 C ATOM 334 OE1 GLN A 111 9.454 -0.021 8.916 1.00 0.00 O ATOM 335 NE2 GLN A 111 8.922 -2.054 8.121 1.00 0.00 N ATOM 0 H GLN A 111 3.402 -1.185 6.536 1.00 0.00 H new ATOM 0 HA GLN A 111 4.554 -0.759 8.399 1.00 0.00 H new ATOM 0 HB2 GLN A 111 6.523 -1.527 6.914 1.00 0.00 H new ATOM 0 HB3 GLN A 111 6.902 0.171 6.705 1.00 0.00 H new ATOM 0 HG2 GLN A 111 6.999 0.445 9.207 1.00 0.00 H new ATOM 0 HG3 GLN A 111 6.652 -1.262 9.399 1.00 0.00 H new ATOM 0 HE21 GLN A 111 8.184 -2.712 7.869 1.00 0.00 H new ATOM 0 HE22 GLN A 111 9.901 -2.318 8.008 1.00 0.00 H new ATOM 344 N GLY A 112 5.330 2.182 7.058 1.00 0.00 N ATOM 345 CA GLY A 112 5.231 3.617 7.258 1.00 0.00 C ATOM 346 C GLY A 112 6.571 4.270 6.945 1.00 0.00 C ATOM 347 O GLY A 112 6.755 4.821 5.863 1.00 0.00 O ATOM 0 H GLY A 112 5.884 1.915 6.244 1.00 0.00 H new ATOM 0 HA2 GLY A 112 4.454 4.031 6.615 1.00 0.00 H new ATOM 0 HA3 GLY A 112 4.942 3.832 8.287 1.00 0.00 H new ATOM 351 N ARG A 113 7.509 4.200 7.903 1.00 0.00 N ATOM 352 CA ARG A 113 8.841 4.778 7.748 1.00 0.00 C ATOM 353 C ARG A 113 8.744 6.234 7.284 1.00 0.00 C ATOM 354 O ARG A 113 9.529 6.677 6.448 1.00 0.00 O ATOM 355 CB ARG A 113 9.659 3.927 6.759 1.00 0.00 C ATOM 356 CG ARG A 113 10.218 2.692 7.476 1.00 0.00 C ATOM 357 CD ARG A 113 11.739 2.819 7.635 1.00 0.00 C ATOM 358 NE ARG A 113 12.111 4.090 8.278 1.00 0.00 N ATOM 359 CZ ARG A 113 13.386 4.440 8.526 1.00 0.00 C ATOM 360 NH1 ARG A 113 14.382 3.583 8.260 1.00 0.00 N ATOM 361 NH2 ARG A 113 13.665 5.647 9.037 1.00 0.00 N ATOM 0 H ARG A 113 7.360 3.741 8.802 1.00 0.00 H new ATOM 0 HA ARG A 113 9.351 4.775 8.711 1.00 0.00 H new ATOM 0 HB2 ARG A 113 9.031 3.620 5.923 1.00 0.00 H new ATOM 0 HB3 ARG A 113 10.475 4.519 6.344 1.00 0.00 H new ATOM 0 HG2 ARG A 113 9.750 2.587 8.455 1.00 0.00 H new ATOM 0 HG3 ARG A 113 9.977 1.793 6.909 1.00 0.00 H new ATOM 0 HD2 ARG A 113 12.114 1.986 8.229 1.00 0.00 H new ATOM 0 HD3 ARG A 113 12.215 2.752 6.657 1.00 0.00 H new ATOM 0 HE ARG A 113 11.368 4.735 8.548 1.00 0.00 H new ATOM 0 HH11 ARG A 113 14.174 2.664 7.869 1.00 0.00 H new ATOM 0 HH12 ARG A 113 15.348 3.850 8.449 1.00 0.00 H new ATOM 0 HH21 ARG A 113 12.910 6.302 9.239 1.00 0.00 H new ATOM 0 HH22 ARG A 113 14.632 5.910 9.224 1.00 0.00 H new ATOM 375 N THR A 114 7.783 6.982 7.839 1.00 0.00 N ATOM 376 CA THR A 114 7.612 8.382 7.500 1.00 0.00 C ATOM 377 C THR A 114 8.889 9.162 7.853 1.00 0.00 C ATOM 378 O THR A 114 9.396 9.897 7.008 1.00 0.00 O ATOM 379 CB THR A 114 6.382 8.961 8.224 1.00 0.00 C ATOM 380 OG1 THR A 114 5.603 7.910 8.763 1.00 0.00 O ATOM 381 CG2 THR A 114 5.537 9.761 7.231 1.00 0.00 C ATOM 0 H THR A 114 7.115 6.631 8.526 1.00 0.00 H new ATOM 0 HA THR A 114 7.440 8.476 6.428 1.00 0.00 H new ATOM 0 HB THR A 114 6.715 9.613 9.032 1.00 0.00 H new ATOM 0 HG1 THR A 114 4.823 8.284 9.224 1.00 0.00 H new ATOM 0 HG21 THR A 114 4.666 10.171 7.742 1.00 0.00 H new ATOM 0 HG22 THR A 114 6.133 10.575 6.819 1.00 0.00 H new ATOM 0 HG23 THR A 114 5.209 9.107 6.423 1.00 0.00 H new ATOM 389 N PRO A 115 9.428 9.016 9.089 1.00 0.00 N ATOM 390 CA PRO A 115 10.633 9.706 9.475 1.00 0.00 C ATOM 391 C PRO A 115 11.837 9.059 8.793 1.00 0.00 C ATOM 392 O PRO A 115 12.411 8.095 9.303 1.00 0.00 O ATOM 393 CB PRO A 115 10.710 9.593 10.995 1.00 0.00 C ATOM 394 CG PRO A 115 9.668 8.546 11.411 1.00 0.00 C ATOM 395 CD PRO A 115 8.883 8.182 10.149 1.00 0.00 C ATOM 0 HA PRO A 115 10.630 10.753 9.173 1.00 0.00 H new ATOM 0 HB2 PRO A 115 11.709 9.292 11.311 1.00 0.00 H new ATOM 0 HB3 PRO A 115 10.503 10.554 11.466 1.00 0.00 H new ATOM 0 HG2 PRO A 115 10.152 7.665 11.834 1.00 0.00 H new ATOM 0 HG3 PRO A 115 9.004 8.944 12.178 1.00 0.00 H new ATOM 0 HD2 PRO A 115 8.994 7.124 9.911 1.00 0.00 H new ATOM 0 HD3 PRO A 115 7.817 8.368 10.284 1.00 0.00 H new ATOM 403 N ALA A 116 12.209 9.598 7.634 1.00 0.00 N ATOM 404 CA ALA A 116 13.342 9.117 6.868 1.00 0.00 C ATOM 405 C ALA A 116 13.795 10.240 5.943 1.00 0.00 C ATOM 406 O ALA A 116 14.735 10.965 6.265 1.00 0.00 O ATOM 407 CB ALA A 116 12.942 7.864 6.081 1.00 0.00 C ATOM 0 H ALA A 116 11.725 10.386 7.203 1.00 0.00 H new ATOM 0 HA ALA A 116 14.167 8.839 7.524 1.00 0.00 H new ATOM 0 HB1 ALA A 116 13.797 7.507 5.507 1.00 0.00 H new ATOM 0 HB2 ALA A 116 12.619 7.087 6.774 1.00 0.00 H new ATOM 0 HB3 ALA A 116 12.125 8.106 5.402 1.00 0.00 H new ATOM 413 N VAL A 117 13.110 10.391 4.803 1.00 0.00 N ATOM 414 CA VAL A 117 13.395 11.456 3.856 1.00 0.00 C ATOM 415 C VAL A 117 12.062 12.018 3.351 1.00 0.00 C ATOM 416 O VAL A 117 11.886 12.232 2.156 1.00 0.00 O ATOM 417 CB VAL A 117 14.265 10.927 2.692 1.00 0.00 C ATOM 418 CG1 VAL A 117 14.944 12.105 1.982 1.00 0.00 C ATOM 419 CG2 VAL A 117 15.349 9.979 3.219 1.00 0.00 C ATOM 0 H VAL A 117 12.347 9.777 4.519 1.00 0.00 H new ATOM 0 HA VAL A 117 13.961 12.252 4.340 1.00 0.00 H new ATOM 0 HB VAL A 117 13.621 10.388 1.997 1.00 0.00 H new ATOM 0 HG11 VAL A 117 15.557 11.731 1.162 1.00 0.00 H new ATOM 0 HG12 VAL A 117 14.184 12.780 1.589 1.00 0.00 H new ATOM 0 HG13 VAL A 117 15.574 12.642 2.690 1.00 0.00 H new ATOM 0 HG21 VAL A 117 15.952 9.616 2.386 1.00 0.00 H new ATOM 0 HG22 VAL A 117 15.987 10.512 3.924 1.00 0.00 H new ATOM 0 HG23 VAL A 117 14.880 9.134 3.722 1.00 0.00 H new ATOM 429 N ILE A 118 11.121 12.248 4.284 1.00 0.00 N ATOM 430 CA ILE A 118 9.807 12.787 3.947 1.00 0.00 C ATOM 431 C ILE A 118 9.701 14.224 4.450 1.00 0.00 C ATOM 432 O ILE A 118 9.297 15.111 3.704 1.00 0.00 O ATOM 433 CB ILE A 118 8.709 11.915 4.584 1.00 0.00 C ATOM 434 CG1 ILE A 118 8.825 10.450 4.110 1.00 0.00 C ATOM 435 CG2 ILE A 118 7.329 12.477 4.220 1.00 0.00 C ATOM 436 CD1 ILE A 118 8.641 10.341 2.593 1.00 0.00 C ATOM 0 H ILE A 118 11.255 12.066 5.279 1.00 0.00 H new ATOM 0 HA ILE A 118 9.676 12.780 2.865 1.00 0.00 H new ATOM 0 HB ILE A 118 8.835 11.933 5.667 1.00 0.00 H new ATOM 0 HG12 ILE A 118 9.800 10.051 4.390 1.00 0.00 H new ATOM 0 HG13 ILE A 118 8.074 9.842 4.614 1.00 0.00 H new ATOM 0 HG21 ILE A 118 6.554 11.858 4.672 1.00 0.00 H new ATOM 0 HG22 ILE A 118 7.242 13.498 4.593 1.00 0.00 H new ATOM 0 HG23 ILE A 118 7.209 12.475 3.137 1.00 0.00 H new ATOM 0 HD11 ILE A 118 8.728 9.298 2.290 1.00 0.00 H new ATOM 0 HD12 ILE A 118 7.656 10.718 2.318 1.00 0.00 H new ATOM 0 HD13 ILE A 118 9.408 10.930 2.090 1.00 0.00 H new ATOM 448 N LYS A 119 10.058 14.448 5.720 1.00 0.00 N ATOM 449 CA LYS A 119 9.976 15.768 6.329 1.00 0.00 C ATOM 450 C LYS A 119 10.788 16.783 5.522 1.00 0.00 C ATOM 451 O LYS A 119 10.232 17.765 5.040 1.00 0.00 O ATOM 452 CB LYS A 119 10.467 15.690 7.782 1.00 0.00 C ATOM 453 CG LYS A 119 10.657 17.099 8.379 1.00 0.00 C ATOM 454 CD LYS A 119 9.361 17.916 8.272 1.00 0.00 C ATOM 455 CE LYS A 119 9.563 19.285 8.933 1.00 0.00 C ATOM 456 NZ LYS A 119 8.525 20.242 8.499 1.00 0.00 N ATOM 0 H LYS A 119 10.408 13.722 6.345 1.00 0.00 H new ATOM 0 HA LYS A 119 8.939 16.104 6.329 1.00 0.00 H new ATOM 0 HB2 LYS A 119 9.749 15.131 8.382 1.00 0.00 H new ATOM 0 HB3 LYS A 119 11.410 15.144 7.822 1.00 0.00 H new ATOM 0 HG2 LYS A 119 10.956 17.019 9.424 1.00 0.00 H new ATOM 0 HG3 LYS A 119 11.462 17.615 7.856 1.00 0.00 H new ATOM 0 HD2 LYS A 119 9.084 18.043 7.225 1.00 0.00 H new ATOM 0 HD3 LYS A 119 8.542 17.384 8.756 1.00 0.00 H new ATOM 0 HE2 LYS A 119 9.532 19.177 10.017 1.00 0.00 H new ATOM 0 HE3 LYS A 119 10.549 19.673 8.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 119 8.685 21.160 8.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 119 8.572 20.361 7.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 119 7.587 19.880 8.764 1.00 0.00 H new ATOM 470 N LYS A 120 12.102 16.558 5.384 1.00 0.00 N ATOM 471 CA LYS A 120 12.961 17.499 4.676 1.00 0.00 C ATOM 472 C LYS A 120 12.527 17.621 3.214 1.00 0.00 C ATOM 473 O LYS A 120 12.565 18.711 2.647 1.00 0.00 O ATOM 474 CB LYS A 120 14.434 17.067 4.779 1.00 0.00 C ATOM 475 CG LYS A 120 15.276 18.217 5.356 1.00 0.00 C ATOM 476 CD LYS A 120 15.262 19.426 4.403 1.00 0.00 C ATOM 477 CE LYS A 120 15.963 20.617 5.063 1.00 0.00 C ATOM 478 NZ LYS A 120 15.540 21.890 4.447 1.00 0.00 N ATOM 0 H LYS A 120 12.584 15.738 5.752 1.00 0.00 H new ATOM 0 HA LYS A 120 12.863 18.479 5.143 1.00 0.00 H new ATOM 0 HB2 LYS A 120 14.520 16.186 5.415 1.00 0.00 H new ATOM 0 HB3 LYS A 120 14.810 16.787 3.795 1.00 0.00 H new ATOM 0 HG2 LYS A 120 14.884 18.510 6.330 1.00 0.00 H new ATOM 0 HG3 LYS A 120 16.301 17.882 5.513 1.00 0.00 H new ATOM 0 HD2 LYS A 120 15.762 19.170 3.469 1.00 0.00 H new ATOM 0 HD3 LYS A 120 14.235 19.691 4.152 1.00 0.00 H new ATOM 0 HE2 LYS A 120 15.736 20.632 6.129 1.00 0.00 H new ATOM 0 HE3 LYS A 120 17.043 20.505 4.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 16.209 22.642 4.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 15.525 21.787 3.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 14.588 22.139 4.784 1.00 0.00 H new ATOM 492 N ALA A 121 12.108 16.509 2.601 1.00 0.00 N ATOM 493 CA ALA A 121 11.654 16.530 1.221 1.00 0.00 C ATOM 494 C ALA A 121 10.497 17.518 1.088 1.00 0.00 C ATOM 495 O ALA A 121 10.516 18.376 0.212 1.00 0.00 O ATOM 496 CB ALA A 121 11.227 15.124 0.796 1.00 0.00 C ATOM 0 H ALA A 121 12.077 15.590 3.043 1.00 0.00 H new ATOM 0 HA ALA A 121 12.464 16.851 0.567 1.00 0.00 H new ATOM 0 HB1 ALA A 121 10.887 15.144 -0.239 1.00 0.00 H new ATOM 0 HB2 ALA A 121 12.074 14.444 0.887 1.00 0.00 H new ATOM 0 HB3 ALA A 121 10.415 14.781 1.437 1.00 0.00 H new ATOM 502 N MET A 122 9.496 17.393 1.968 1.00 0.00 N ATOM 503 CA MET A 122 8.333 18.270 1.963 1.00 0.00 C ATOM 504 C MET A 122 8.756 19.709 2.256 1.00 0.00 C ATOM 505 O MET A 122 8.275 20.638 1.610 1.00 0.00 O ATOM 506 CB MET A 122 7.328 17.777 3.010 1.00 0.00 C ATOM 507 CG MET A 122 5.910 18.227 2.636 1.00 0.00 C ATOM 508 SD MET A 122 5.251 17.463 1.126 1.00 0.00 S ATOM 509 CE MET A 122 5.350 15.717 1.603 1.00 0.00 C ATOM 0 H MET A 122 9.475 16.682 2.699 1.00 0.00 H new ATOM 0 HA MET A 122 7.863 18.250 0.980 1.00 0.00 H new ATOM 0 HB2 MET A 122 7.366 16.690 3.078 1.00 0.00 H new ATOM 0 HB3 MET A 122 7.594 18.167 3.992 1.00 0.00 H new ATOM 0 HG2 MET A 122 5.240 18.000 3.465 1.00 0.00 H new ATOM 0 HG3 MET A 122 5.907 19.310 2.511 1.00 0.00 H new ATOM 0 HE1 MET A 122 4.538 15.164 1.131 1.00 0.00 H new ATOM 0 HE2 MET A 122 6.306 15.305 1.279 1.00 0.00 H new ATOM 0 HE3 MET A 122 5.266 15.630 2.686 1.00 0.00 H new ATOM 519 N ASP A 123 9.653 19.884 3.235 1.00 0.00 N ATOM 520 CA ASP A 123 10.145 21.198 3.627 1.00 0.00 C ATOM 521 C ASP A 123 10.699 21.935 2.405 1.00 0.00 C ATOM 522 O ASP A 123 10.375 23.100 2.185 1.00 0.00 O ATOM 523 CB ASP A 123 11.222 21.022 4.703 1.00 0.00 C ATOM 524 CG ASP A 123 11.753 22.363 5.184 1.00 0.00 C ATOM 525 OD1 ASP A 123 10.949 23.110 5.782 1.00 0.00 O ATOM 526 OD2 ASP A 123 12.957 22.613 4.950 1.00 0.00 O ATOM 0 H ASP A 123 10.054 19.116 3.773 1.00 0.00 H new ATOM 0 HA ASP A 123 9.331 21.797 4.036 1.00 0.00 H new ATOM 0 HB2 ASP A 123 10.808 20.470 5.547 1.00 0.00 H new ATOM 0 HB3 ASP A 123 12.043 20.426 4.304 1.00 0.00 H new ATOM 531 N GLU A 124 11.528 21.247 1.611 1.00 0.00 N ATOM 532 CA GLU A 124 12.098 21.824 0.402 1.00 0.00 C ATOM 533 C GLU A 124 11.011 21.923 -0.672 1.00 0.00 C ATOM 534 O GLU A 124 10.545 23.014 -0.993 1.00 0.00 O ATOM 535 CB GLU A 124 13.261 20.943 -0.083 1.00 0.00 C ATOM 536 CG GLU A 124 14.424 20.989 0.919 1.00 0.00 C ATOM 537 CD GLU A 124 15.147 22.334 0.894 1.00 0.00 C ATOM 538 OE1 GLU A 124 14.990 23.054 -0.114 1.00 0.00 O ATOM 539 OE2 GLU A 124 15.849 22.612 1.892 1.00 0.00 O ATOM 0 H GLU A 124 11.816 20.285 1.791 1.00 0.00 H new ATOM 0 HA GLU A 124 12.479 22.824 0.608 1.00 0.00 H new ATOM 0 HB2 GLU A 124 12.920 19.915 -0.206 1.00 0.00 H new ATOM 0 HB3 GLU A 124 13.601 21.285 -1.060 1.00 0.00 H new ATOM 0 HG2 GLU A 124 14.045 20.800 1.923 1.00 0.00 H new ATOM 0 HG3 GLU A 124 15.132 20.192 0.690 1.00 0.00 H new ATOM 546 N GLN A 125 10.611 20.766 -1.216 1.00 0.00 N ATOM 547 CA GLN A 125 9.581 20.677 -2.241 1.00 0.00 C ATOM 548 C GLN A 125 9.272 19.198 -2.464 1.00 0.00 C ATOM 549 O GLN A 125 9.828 18.571 -3.364 1.00 0.00 O ATOM 550 CB GLN A 125 10.069 21.349 -3.540 1.00 0.00 C ATOM 551 CG GLN A 125 8.978 21.280 -4.621 1.00 0.00 C ATOM 552 CD GLN A 125 7.664 21.874 -4.123 1.00 0.00 C ATOM 553 OE1 GLN A 125 6.660 21.172 -4.024 1.00 0.00 O ATOM 554 NE2 GLN A 125 7.671 23.169 -3.809 1.00 0.00 N ATOM 0 H GLN A 125 11.001 19.862 -0.950 1.00 0.00 H new ATOM 0 HA GLN A 125 8.675 21.196 -1.928 1.00 0.00 H new ATOM 0 HB2 GLN A 125 10.330 22.389 -3.343 1.00 0.00 H new ATOM 0 HB3 GLN A 125 10.974 20.855 -3.895 1.00 0.00 H new ATOM 0 HG2 GLN A 125 9.309 21.818 -5.509 1.00 0.00 H new ATOM 0 HG3 GLN A 125 8.821 20.243 -4.917 1.00 0.00 H new ATOM 0 HE21 GLN A 125 8.528 23.713 -3.907 1.00 0.00 H new ATOM 0 HE22 GLN A 125 6.819 23.616 -3.471 1.00 0.00 H new ATOM 563 N GLY A 126 8.393 18.640 -1.628 1.00 0.00 N ATOM 564 CA GLY A 126 8.060 17.230 -1.690 1.00 0.00 C ATOM 565 C GLY A 126 7.039 16.950 -2.781 1.00 0.00 C ATOM 566 O GLY A 126 7.310 16.155 -3.670 1.00 0.00 O ATOM 0 H GLY A 126 7.900 19.154 -0.898 1.00 0.00 H new ATOM 0 HA2 GLY A 126 8.963 16.649 -1.877 1.00 0.00 H new ATOM 0 HA3 GLY A 126 7.665 16.905 -0.727 1.00 0.00 H new ATOM 570 N LYS A 127 5.859 17.599 -2.687 1.00 0.00 N ATOM 571 CA LYS A 127 4.734 17.399 -3.619 1.00 0.00 C ATOM 572 C LYS A 127 4.049 16.055 -3.308 1.00 0.00 C ATOM 573 O LYS A 127 2.825 16.008 -3.184 1.00 0.00 O ATOM 574 CB LYS A 127 5.199 17.499 -5.087 1.00 0.00 C ATOM 575 CG LYS A 127 4.016 17.304 -6.044 1.00 0.00 C ATOM 576 CD LYS A 127 2.968 18.403 -5.839 1.00 0.00 C ATOM 577 CE LYS A 127 2.010 18.432 -7.036 1.00 0.00 C ATOM 578 NZ LYS A 127 1.361 17.121 -7.231 1.00 0.00 N ATOM 0 H LYS A 127 5.661 18.282 -1.955 1.00 0.00 H new ATOM 0 HA LYS A 127 4.001 18.194 -3.480 1.00 0.00 H new ATOM 0 HB2 LYS A 127 5.659 18.471 -5.263 1.00 0.00 H new ATOM 0 HB3 LYS A 127 5.961 16.745 -5.285 1.00 0.00 H new ATOM 0 HG2 LYS A 127 4.369 17.319 -7.075 1.00 0.00 H new ATOM 0 HG3 LYS A 127 3.563 16.327 -5.876 1.00 0.00 H new ATOM 0 HD2 LYS A 127 2.411 18.221 -4.920 1.00 0.00 H new ATOM 0 HD3 LYS A 127 3.458 19.370 -5.729 1.00 0.00 H new ATOM 0 HE2 LYS A 127 1.250 19.197 -6.879 1.00 0.00 H new ATOM 0 HE3 LYS A 127 2.558 18.707 -7.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 127 0.610 17.208 -7.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 127 2.067 16.429 -7.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 127 0.948 16.801 -6.332 1.00 0.00 H new ATOM 592 N SER A 128 4.847 14.982 -3.165 1.00 0.00 N ATOM 593 CA SER A 128 4.371 13.652 -2.778 1.00 0.00 C ATOM 594 C SER A 128 3.712 12.920 -3.951 1.00 0.00 C ATOM 595 O SER A 128 4.057 11.772 -4.230 1.00 0.00 O ATOM 596 CB SER A 128 3.437 13.746 -1.551 1.00 0.00 C ATOM 597 OG SER A 128 2.083 13.768 -1.948 1.00 0.00 O ATOM 0 H SER A 128 5.855 15.020 -3.318 1.00 0.00 H new ATOM 0 HA SER A 128 5.236 13.054 -2.491 1.00 0.00 H new ATOM 0 HB2 SER A 128 3.612 12.897 -0.890 1.00 0.00 H new ATOM 0 HB3 SER A 128 3.668 14.646 -0.982 1.00 0.00 H new ATOM 0 HG SER A 128 1.783 12.855 -2.138 1.00 0.00 H new ATOM 603 N LEU A 129 2.760 13.567 -4.627 1.00 0.00 N ATOM 604 CA LEU A 129 2.036 12.938 -5.719 1.00 0.00 C ATOM 605 C LEU A 129 2.844 13.026 -7.016 1.00 0.00 C ATOM 606 O LEU A 129 2.358 13.556 -8.013 1.00 0.00 O ATOM 607 CB LEU A 129 0.672 13.621 -5.876 1.00 0.00 C ATOM 608 CG LEU A 129 -0.197 13.353 -4.637 1.00 0.00 C ATOM 609 CD1 LEU A 129 -1.019 14.601 -4.310 1.00 0.00 C ATOM 610 CD2 LEU A 129 -1.137 12.178 -4.912 1.00 0.00 C ATOM 0 H LEU A 129 2.477 14.527 -4.432 1.00 0.00 H new ATOM 0 HA LEU A 129 1.882 11.882 -5.495 1.00 0.00 H new ATOM 0 HB2 LEU A 129 0.807 14.694 -6.010 1.00 0.00 H new ATOM 0 HB3 LEU A 129 0.171 13.249 -6.769 1.00 0.00 H new ATOM 0 HG LEU A 129 0.446 13.110 -3.791 1.00 0.00 H new ATOM 0 HD11 LEU A 129 -1.635 14.411 -3.431 1.00 0.00 H new ATOM 0 HD12 LEU A 129 -0.348 15.436 -4.109 1.00 0.00 H new ATOM 0 HD13 LEU A 129 -1.660 14.846 -5.157 1.00 0.00 H new ATOM 0 HD21 LEU A 129 -1.752 11.990 -4.032 1.00 0.00 H new ATOM 0 HD22 LEU A 129 -1.780 12.417 -5.759 1.00 0.00 H new ATOM 0 HD23 LEU A 129 -0.550 11.288 -5.141 1.00 0.00 H new ATOM 622 N ASP A 130 4.074 12.501 -6.987 1.00 0.00 N ATOM 623 CA ASP A 130 4.971 12.494 -8.142 1.00 0.00 C ATOM 624 C ASP A 130 6.282 11.815 -7.745 1.00 0.00 C ATOM 625 O ASP A 130 6.681 10.828 -8.360 1.00 0.00 O ATOM 626 CB ASP A 130 5.225 13.923 -8.679 1.00 0.00 C ATOM 627 CG ASP A 130 5.753 14.882 -7.610 1.00 0.00 C ATOM 628 OD1 ASP A 130 5.454 14.648 -6.421 1.00 0.00 O ATOM 629 OD2 ASP A 130 6.446 15.840 -8.012 1.00 0.00 O ATOM 0 H ASP A 130 4.475 12.067 -6.155 1.00 0.00 H new ATOM 0 HA ASP A 130 4.500 11.936 -8.952 1.00 0.00 H new ATOM 0 HB2 ASP A 130 5.941 13.874 -9.500 1.00 0.00 H new ATOM 0 HB3 ASP A 130 4.297 14.321 -9.089 1.00 0.00 H new ATOM 634 N ASP A 131 6.946 12.341 -6.708 1.00 0.00 N ATOM 635 CA ASP A 131 8.196 11.778 -6.222 1.00 0.00 C ATOM 636 C ASP A 131 7.909 10.493 -5.444 1.00 0.00 C ATOM 637 O ASP A 131 8.650 9.519 -5.564 1.00 0.00 O ATOM 638 CB ASP A 131 8.935 12.811 -5.356 1.00 0.00 C ATOM 639 CG ASP A 131 8.163 13.162 -4.084 1.00 0.00 C ATOM 640 OD1 ASP A 131 6.916 13.166 -4.155 1.00 0.00 O ATOM 641 OD2 ASP A 131 8.836 13.420 -3.067 1.00 0.00 O ATOM 0 H ASP A 131 6.629 13.161 -6.191 1.00 0.00 H new ATOM 0 HA ASP A 131 8.842 11.528 -7.064 1.00 0.00 H new ATOM 0 HB2 ASP A 131 9.916 12.420 -5.086 1.00 0.00 H new ATOM 0 HB3 ASP A 131 9.102 13.717 -5.939 1.00 0.00 H new ATOM 646 N PHE A 132 6.824 10.486 -4.656 1.00 0.00 N ATOM 647 CA PHE A 132 6.427 9.306 -3.900 1.00 0.00 C ATOM 648 C PHE A 132 5.267 8.594 -4.604 1.00 0.00 C ATOM 649 O PHE A 132 4.603 7.752 -4.005 1.00 0.00 O ATOM 650 CB PHE A 132 6.023 9.707 -2.479 1.00 0.00 C ATOM 651 CG PHE A 132 7.071 10.502 -1.728 1.00 0.00 C ATOM 652 CD1 PHE A 132 8.438 10.187 -1.854 1.00 0.00 C ATOM 653 CD2 PHE A 132 6.671 11.558 -0.892 1.00 0.00 C ATOM 654 CE1 PHE A 132 9.399 10.933 -1.150 1.00 0.00 C ATOM 655 CE2 PHE A 132 7.632 12.304 -0.188 1.00 0.00 C ATOM 656 CZ PHE A 132 8.996 11.992 -0.319 1.00 0.00 C ATOM 0 H PHE A 132 6.209 11.290 -4.531 1.00 0.00 H new ATOM 0 HA PHE A 132 7.272 8.620 -3.843 1.00 0.00 H new ATOM 0 HB2 PHE A 132 5.106 10.294 -2.528 1.00 0.00 H new ATOM 0 HB3 PHE A 132 5.794 8.805 -1.912 1.00 0.00 H new ATOM 0 HD1 PHE A 132 8.748 9.372 -2.492 1.00 0.00 H new ATOM 0 HD2 PHE A 132 5.623 11.797 -0.790 1.00 0.00 H new ATOM 0 HE1 PHE A 132 10.447 10.692 -1.248 1.00 0.00 H new ATOM 0 HE2 PHE A 132 7.322 13.116 0.453 1.00 0.00 H new ATOM 0 HZ PHE A 132 9.735 12.567 0.219 1.00 0.00 H new ATOM 666 N LEU A 133 5.028 8.924 -5.881 1.00 0.00 N ATOM 667 CA LEU A 133 3.986 8.279 -6.665 1.00 0.00 C ATOM 668 C LEU A 133 4.154 8.671 -8.126 1.00 0.00 C ATOM 669 O LEU A 133 3.502 9.598 -8.608 1.00 0.00 O ATOM 670 CB LEU A 133 2.595 8.667 -6.134 1.00 0.00 C ATOM 671 CG LEU A 133 1.489 7.954 -6.941 1.00 0.00 C ATOM 672 CD1 LEU A 133 1.782 6.451 -7.048 1.00 0.00 C ATOM 673 CD2 LEU A 133 0.147 8.147 -6.240 1.00 0.00 C ATOM 0 H LEU A 133 5.550 9.639 -6.388 1.00 0.00 H new ATOM 0 HA LEU A 133 4.074 7.196 -6.579 1.00 0.00 H new ATOM 0 HB2 LEU A 133 2.514 8.400 -5.080 1.00 0.00 H new ATOM 0 HB3 LEU A 133 2.462 9.747 -6.200 1.00 0.00 H new ATOM 0 HG LEU A 133 1.458 8.383 -7.943 1.00 0.00 H new ATOM 0 HD11 LEU A 133 0.991 5.966 -7.620 1.00 0.00 H new ATOM 0 HD12 LEU A 133 2.738 6.301 -7.551 1.00 0.00 H new ATOM 0 HD13 LEU A 133 1.826 6.017 -6.049 1.00 0.00 H new ATOM 0 HD21 LEU A 133 -0.636 7.644 -6.808 1.00 0.00 H new ATOM 0 HD22 LEU A 133 0.196 7.724 -5.237 1.00 0.00 H new ATOM 0 HD23 LEU A 133 -0.079 9.211 -6.174 1.00 0.00 H new ATOM 685 N ILE A 134 5.036 7.958 -8.826 1.00 0.00 N ATOM 686 CA ILE A 134 5.298 8.208 -10.232 1.00 0.00 C ATOM 687 C ILE A 134 4.025 7.971 -11.046 1.00 0.00 C ATOM 688 O ILE A 134 3.181 7.166 -10.656 1.00 0.00 O ATOM 689 CB ILE A 134 6.438 7.293 -10.712 1.00 0.00 C ATOM 690 CG1 ILE A 134 6.199 5.850 -10.227 1.00 0.00 C ATOM 691 CG2 ILE A 134 7.771 7.811 -10.156 1.00 0.00 C ATOM 692 CD1 ILE A 134 7.041 4.873 -11.045 1.00 0.00 C ATOM 0 H ILE A 134 5.584 7.194 -8.430 1.00 0.00 H new ATOM 0 HA ILE A 134 5.604 9.245 -10.372 1.00 0.00 H new ATOM 0 HB ILE A 134 6.468 7.298 -11.802 1.00 0.00 H new ATOM 0 HG12 ILE A 134 6.455 5.766 -9.171 1.00 0.00 H new ATOM 0 HG13 ILE A 134 5.143 5.597 -10.320 1.00 0.00 H new ATOM 0 HG21 ILE A 134 8.582 7.165 -10.494 1.00 0.00 H new ATOM 0 HG22 ILE A 134 7.944 8.827 -10.512 1.00 0.00 H new ATOM 0 HG23 ILE A 134 7.736 7.810 -9.067 1.00 0.00 H new ATOM 0 HD11 ILE A 134 6.864 3.857 -10.693 1.00 0.00 H new ATOM 0 HD12 ILE A 134 6.764 4.946 -12.097 1.00 0.00 H new ATOM 0 HD13 ILE A 134 8.097 5.118 -10.930 1.00 0.00 H new ATOM 704 N LYS A 135 3.899 8.685 -12.177 1.00 0.00 N ATOM 705 CA LYS A 135 2.742 8.578 -13.064 1.00 0.00 C ATOM 706 C LYS A 135 1.455 8.927 -12.305 1.00 0.00 C ATOM 707 O LYS A 135 0.790 8.048 -11.757 1.00 0.00 O ATOM 708 CB LYS A 135 2.674 7.165 -13.672 1.00 0.00 C ATOM 709 CG LYS A 135 1.424 7.033 -14.560 1.00 0.00 C ATOM 710 CD LYS A 135 0.507 5.924 -14.015 1.00 0.00 C ATOM 711 CE LYS A 135 -0.949 6.213 -14.392 1.00 0.00 C ATOM 712 NZ LYS A 135 -1.515 7.288 -13.556 1.00 0.00 N ATOM 0 H LYS A 135 4.601 9.352 -12.497 1.00 0.00 H new ATOM 0 HA LYS A 135 2.848 9.292 -13.881 1.00 0.00 H new ATOM 0 HB2 LYS A 135 3.570 6.970 -14.261 1.00 0.00 H new ATOM 0 HB3 LYS A 135 2.646 6.419 -12.877 1.00 0.00 H new ATOM 0 HG2 LYS A 135 0.886 7.980 -14.588 1.00 0.00 H new ATOM 0 HG3 LYS A 135 1.718 6.803 -15.584 1.00 0.00 H new ATOM 0 HD2 LYS A 135 0.811 4.959 -14.420 1.00 0.00 H new ATOM 0 HD3 LYS A 135 0.605 5.860 -12.931 1.00 0.00 H new ATOM 0 HE2 LYS A 135 -1.005 6.498 -15.442 1.00 0.00 H new ATOM 0 HE3 LYS A 135 -1.544 5.307 -14.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 135 -2.528 7.111 -13.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 135 -1.024 7.310 -12.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 135 -1.392 8.202 -14.036 1.00 0.00 H new ATOM 726 N GLN A 136 1.104 10.218 -12.294 1.00 0.00 N ATOM 727 CA GLN A 136 -0.115 10.684 -11.649 1.00 0.00 C ATOM 728 C GLN A 136 -1.325 10.032 -12.318 1.00 0.00 C ATOM 729 O GLN A 136 -2.059 9.340 -11.581 1.00 0.00 O ATOM 730 CB GLN A 136 -0.200 12.209 -11.766 1.00 0.00 C ATOM 731 CG GLN A 136 0.844 12.865 -10.855 1.00 0.00 C ATOM 732 CD GLN A 136 0.896 14.375 -11.076 1.00 0.00 C ATOM 733 OE1 GLN A 136 0.210 14.907 -11.946 1.00 0.00 O ATOM 734 NE2 GLN A 136 1.715 15.067 -10.287 1.00 0.00 N ATOM 735 OXT GLN A 136 -1.288 9.952 -13.569 1.00 0.00 O ATOM 0 H GLN A 136 1.655 10.958 -12.729 1.00 0.00 H new ATOM 0 HA GLN A 136 -0.104 10.410 -10.594 1.00 0.00 H new ATOM 0 HB2 GLN A 136 -0.034 12.512 -12.800 1.00 0.00 H new ATOM 0 HB3 GLN A 136 -1.199 12.548 -11.491 1.00 0.00 H new ATOM 0 HG2 GLN A 136 0.605 12.655 -9.813 1.00 0.00 H new ATOM 0 HG3 GLN A 136 1.825 12.432 -11.050 1.00 0.00 H new ATOM 0 HE21 GLN A 136 2.267 14.586 -9.577 1.00 0.00 H new ATOM 0 HE22 GLN A 136 1.791 16.079 -10.392 1.00 0.00 H new TER 744 GLN A 136