USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 268 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 1 GLU N :NH3+ 177:sc= 0.0894 (180deg=0.0871) USER MOD Single : A 6 THR OG1 : rot -178:sc= 1.28 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00435 USER MOD Single : A 15 LYS NZ :NH3+ -147:sc= 0.728 (180deg=0.17) USER MOD Single : A 18 LYS NZ :NH3+ 174:sc= 1.07 (180deg=1.04) USER MOD Single : A 19 THR OG1 : rot 130:sc= 0.541 USER MOD Single : A 20 TYR OH : rot 60:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0318 USER MOD Single : A 22 ASN : amide:sc= 0.188 K(o=0.19,f=-5.6!) USER MOD Single : A 27 ASN : amide:sc= 0 K(o=0,f=-2.5!) USER MOD Single : A 35 HIS :FLIP no HE2:sc= 0.253 F(o=-0.96,f=0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -12.723 10.109 -2.098 1.00 25.00 N ATOM 2 CA GLU A 1 -11.320 9.665 -1.844 1.00 25.00 C ATOM 3 C GLU A 1 -10.722 9.083 -3.104 1.00 25.00 C ATOM 4 O GLU A 1 -11.461 8.675 -3.980 1.00 25.00 O ATOM 5 CB GLU A 1 -11.309 8.605 -0.732 1.00 25.00 C ATOM 6 CG GLU A 1 -10.610 9.046 0.560 1.00 25.00 C ATOM 7 CD GLU A 1 -11.377 10.101 1.307 1.00 25.00 C ATOM 8 OE1 GLU A 1 -12.381 10.617 0.884 1.00 25.00 O ATOM 9 OE2 GLU A 1 -10.832 10.430 2.434 1.00 25.00 O ATOM 0 H1 GLU A 1 -13.141 10.461 -1.213 1.00 25.00 H new ATOM 0 H2 GLU A 1 -12.723 10.870 -2.807 1.00 25.00 H new ATOM 0 H3 GLU A 1 -13.283 9.306 -2.451 1.00 25.00 H new ATOM 0 HA GLU A 1 -10.726 10.525 -1.534 1.00 25.00 H new ATOM 0 HB2 GLU A 1 -12.338 8.331 -0.498 1.00 25.00 H new ATOM 0 HB3 GLU A 1 -10.818 7.707 -1.108 1.00 25.00 H new ATOM 0 HG2 GLU A 1 -10.470 8.179 1.206 1.00 25.00 H new ATOM 0 HG3 GLU A 1 -9.618 9.427 0.319 1.00 25.00 H new ATOM 18 N ALA A 2 -9.397 9.052 -3.204 1.00 25.00 N ATOM 19 CA ALA A 2 -8.731 8.493 -4.383 1.00 25.00 C ATOM 20 C ALA A 2 -8.659 6.961 -4.287 1.00 25.00 C ATOM 21 O ALA A 2 -8.339 6.278 -5.257 1.00 25.00 O ATOM 22 CB ALA A 2 -7.324 9.089 -4.511 1.00 25.00 C ATOM 0 H ALA A 2 -8.762 9.405 -2.488 1.00 25.00 H new ATOM 0 HA ALA A 2 -9.309 8.750 -5.271 1.00 25.00 H new ATOM 0 HB1 ALA A 2 -6.831 8.672 -5.389 1.00 25.00 H new ATOM 0 HB2 ALA A 2 -7.396 10.172 -4.615 1.00 25.00 H new ATOM 0 HB3 ALA A 2 -6.744 8.848 -3.620 1.00 25.00 H new ATOM 28 N ALA A 3 -8.948 6.439 -3.104 1.00 25.00 N ATOM 29 CA ALA A 3 -8.939 5.004 -2.872 1.00 25.00 C ATOM 30 C ALA A 3 -10.144 4.345 -3.561 1.00 25.00 C ATOM 31 O ALA A 3 -11.252 4.347 -3.038 1.00 25.00 O ATOM 32 CB ALA A 3 -8.952 4.720 -1.360 1.00 25.00 C ATOM 0 H ALA A 3 -9.193 6.994 -2.284 1.00 25.00 H new ATOM 0 HA ALA A 3 -8.030 4.579 -3.298 1.00 25.00 H new ATOM 0 HB1 ALA A 3 -8.945 3.643 -1.192 1.00 25.00 H new ATOM 0 HB2 ALA A 3 -8.070 5.165 -0.899 1.00 25.00 H new ATOM 0 HB3 ALA A 3 -9.850 5.151 -0.917 1.00 25.00 H new ATOM 38 N VAL A 4 -9.884 3.752 -4.716 1.00 25.00 N ATOM 39 CA VAL A 4 -10.889 3.018 -5.499 1.00 25.00 C ATOM 40 C VAL A 4 -10.598 1.520 -5.370 1.00 25.00 C ATOM 41 O VAL A 4 -11.248 0.674 -5.978 1.00 25.00 O ATOM 42 CB VAL A 4 -10.865 3.443 -6.996 1.00 25.00 C ATOM 43 CG1 VAL A 4 -11.283 4.916 -7.134 1.00 25.00 C ATOM 44 CG2 VAL A 4 -9.457 3.245 -7.613 1.00 25.00 C ATOM 0 H VAL A 4 -8.960 3.762 -5.149 1.00 25.00 H new ATOM 0 HA VAL A 4 -11.882 3.248 -5.113 1.00 25.00 H new ATOM 0 HB VAL A 4 -11.570 2.810 -7.534 1.00 25.00 H new ATOM 0 HG11 VAL A 4 -11.263 5.203 -8.185 1.00 25.00 H new ATOM 0 HG12 VAL A 4 -12.292 5.046 -6.742 1.00 25.00 H new ATOM 0 HG13 VAL A 4 -10.591 5.545 -6.573 1.00 25.00 H new ATOM 0 HG21 VAL A 4 -9.472 3.550 -8.659 1.00 25.00 H new ATOM 0 HG22 VAL A 4 -8.733 3.851 -7.068 1.00 25.00 H new ATOM 0 HG23 VAL A 4 -9.175 2.194 -7.546 1.00 25.00 H new ATOM 54 N CYS A 5 -9.558 1.223 -4.611 1.00 25.00 N ATOM 55 CA CYS A 5 -9.080 -0.135 -4.416 1.00 25.00 C ATOM 56 C CYS A 5 -9.910 -0.860 -3.351 1.00 25.00 C ATOM 57 O CYS A 5 -10.584 -0.239 -2.531 1.00 25.00 O ATOM 58 CB CYS A 5 -7.622 -0.064 -3.961 1.00 25.00 C ATOM 59 SG CYS A 5 -7.375 1.217 -2.686 1.00 25.00 S ATOM 0 H CYS A 5 -9.016 1.925 -4.107 1.00 25.00 H new ATOM 0 HA CYS A 5 -9.170 -0.688 -5.351 1.00 25.00 H new ATOM 0 HB2 CYS A 5 -7.316 -1.033 -3.567 1.00 25.00 H new ATOM 0 HB3 CYS A 5 -6.983 0.148 -4.818 1.00 25.00 H new ATOM 64 N THR A 6 -9.854 -2.180 -3.380 1.00 25.00 N ATOM 65 CA THR A 6 -10.567 -3.015 -2.429 1.00 25.00 C ATOM 66 C THR A 6 -9.724 -3.214 -1.169 1.00 25.00 C ATOM 67 O THR A 6 -8.533 -2.911 -1.148 1.00 25.00 O ATOM 68 CB THR A 6 -10.828 -4.387 -3.058 1.00 25.00 C ATOM 69 OG1 THR A 6 -9.593 -4.910 -3.545 1.00 25.00 O ATOM 70 CG2 THR A 6 -11.790 -4.280 -4.230 1.00 25.00 C ATOM 0 H THR A 6 -9.311 -2.705 -4.066 1.00 25.00 H new ATOM 0 HA THR A 6 -11.507 -2.529 -2.169 1.00 25.00 H new ATOM 0 HB THR A 6 -11.264 -5.036 -2.299 1.00 25.00 H new ATOM 0 HG1 THR A 6 -9.753 -5.773 -3.981 1.00 25.00 H new ATOM 0 HG21 THR A 6 -11.956 -5.269 -4.656 1.00 25.00 H new ATOM 0 HG22 THR A 6 -12.739 -3.869 -3.885 1.00 25.00 H new ATOM 0 HG23 THR A 6 -11.366 -3.624 -4.990 1.00 25.00 H new ATOM 78 N THR A 7 -10.331 -3.773 -0.129 1.00 25.00 N ATOM 79 CA THR A 7 -9.635 -4.033 1.135 1.00 25.00 C ATOM 80 C THR A 7 -8.889 -5.360 1.129 1.00 25.00 C ATOM 81 O THR A 7 -8.409 -5.847 2.147 1.00 25.00 O ATOM 82 CB THR A 7 -10.640 -4.036 2.299 1.00 25.00 C ATOM 83 OG1 THR A 7 -11.706 -4.934 1.982 1.00 25.00 O ATOM 84 CG2 THR A 7 -11.239 -2.651 2.503 1.00 25.00 C ATOM 0 H THR A 7 -11.310 -4.058 -0.132 1.00 25.00 H new ATOM 0 HA THR A 7 -8.903 -3.235 1.260 1.00 25.00 H new ATOM 0 HB THR A 7 -10.118 -4.340 3.206 1.00 25.00 H new ATOM 0 HG1 THR A 7 -12.353 -4.946 2.718 1.00 25.00 H new ATOM 0 HG21 THR A 7 -11.947 -2.679 3.332 1.00 25.00 H new ATOM 0 HG22 THR A 7 -10.444 -1.940 2.729 1.00 25.00 H new ATOM 0 HG23 THR A 7 -11.756 -2.341 1.595 1.00 25.00 H new ATOM 92 N GLU A 8 -8.770 -5.895 -0.065 1.00 25.00 N ATOM 93 CA GLU A 8 -8.043 -7.129 -0.339 1.00 25.00 C ATOM 94 C GLU A 8 -6.574 -6.962 -0.011 1.00 25.00 C ATOM 95 O GLU A 8 -5.970 -5.963 -0.386 1.00 25.00 O ATOM 96 CB GLU A 8 -8.194 -7.546 -1.800 1.00 25.00 C ATOM 97 CG GLU A 8 -9.553 -8.141 -2.101 1.00 25.00 C ATOM 98 CD GLU A 8 -9.765 -8.377 -3.570 1.00 25.00 C ATOM 99 OE1 GLU A 8 -9.953 -7.498 -4.365 1.00 25.00 O ATOM 100 OE2 GLU A 8 -9.741 -9.616 -3.903 1.00 25.00 O ATOM 0 H GLU A 8 -9.184 -5.479 -0.899 1.00 25.00 H new ATOM 0 HA GLU A 8 -8.468 -7.909 0.292 1.00 25.00 H new ATOM 0 HB2 GLU A 8 -8.032 -6.678 -2.440 1.00 25.00 H new ATOM 0 HB3 GLU A 8 -7.421 -8.273 -2.048 1.00 25.00 H new ATOM 0 HG2 GLU A 8 -9.660 -9.084 -1.566 1.00 25.00 H new ATOM 0 HG3 GLU A 8 -10.329 -7.473 -1.728 1.00 25.00 H new ATOM 107 N TRP A 9 -6.038 -7.909 0.753 1.00 25.00 N ATOM 108 CA TRP A 9 -4.606 -7.941 1.100 1.00 25.00 C ATOM 109 C TRP A 9 -3.789 -7.759 -0.175 1.00 25.00 C ATOM 110 O TRP A 9 -3.771 -8.611 -1.055 1.00 25.00 O ATOM 111 CB TRP A 9 -4.261 -9.285 1.759 1.00 25.00 C ATOM 112 CG TRP A 9 -2.766 -9.578 1.893 1.00 25.00 C ATOM 113 CD1 TRP A 9 -2.033 -10.475 1.171 1.00 25.00 C ATOM 114 CD2 TRP A 9 -1.824 -8.974 2.803 1.00 25.00 C ATOM 115 NE1 TRP A 9 -0.734 -10.507 1.570 1.00 25.00 N ATOM 116 CE2 TRP A 9 -0.556 -9.593 2.568 1.00 25.00 C ATOM 117 CE3 TRP A 9 -1.913 -7.965 3.776 1.00 25.00 C ATOM 118 CZ2 TRP A 9 0.608 -9.223 3.273 1.00 25.00 C ATOM 119 CZ3 TRP A 9 -0.742 -7.587 4.483 1.00 25.00 C ATOM 120 CH2 TRP A 9 0.506 -8.224 4.223 1.00 25.00 C ATOM 0 H TRP A 9 -6.576 -8.678 1.152 1.00 25.00 H new ATOM 0 HA TRP A 9 -4.375 -7.139 1.802 1.00 25.00 H new ATOM 0 HB2 TRP A 9 -4.711 -9.311 2.752 1.00 25.00 H new ATOM 0 HB3 TRP A 9 -4.721 -10.085 1.179 1.00 25.00 H new ATOM 0 HD1 TRP A 9 -2.437 -11.086 0.378 1.00 25.00 H new ATOM 0 HE1 TRP A 9 -0.010 -11.115 1.186 1.00 25.00 H new ATOM 0 HE3 TRP A 9 -2.858 -7.484 3.983 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 1.553 -9.707 3.076 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 -0.797 -6.807 5.228 1.00 25.00 H new ATOM 0 HH2 TRP A 9 1.384 -7.922 4.775 1.00 25.00 H new ATOM 131 N ASP A 10 -3.192 -6.582 -0.293 1.00 25.00 N ATOM 132 CA ASP A 10 -2.440 -6.194 -1.476 1.00 25.00 C ATOM 133 C ASP A 10 -1.181 -5.497 -0.998 1.00 25.00 C ATOM 134 O ASP A 10 -1.091 -4.264 -1.046 1.00 25.00 O ATOM 135 CB ASP A 10 -3.291 -5.238 -2.327 1.00 25.00 C ATOM 136 CG ASP A 10 -2.618 -4.862 -3.618 1.00 25.00 C ATOM 137 OD1 ASP A 10 -1.732 -5.705 -4.011 1.00 25.00 O ATOM 138 OD2 ASP A 10 -2.871 -3.863 -4.234 1.00 25.00 O ATOM 0 H ASP A 10 -3.216 -5.866 0.433 1.00 25.00 H new ATOM 0 HA ASP A 10 -2.185 -7.060 -2.087 1.00 25.00 H new ATOM 0 HB2 ASP A 10 -4.251 -5.707 -2.544 1.00 25.00 H new ATOM 0 HB3 ASP A 10 -3.500 -4.335 -1.754 1.00 25.00 H new ATOM 143 N PRO A 11 -0.221 -6.269 -0.470 1.00 25.00 N ATOM 144 CA PRO A 11 0.935 -5.611 0.134 1.00 25.00 C ATOM 145 C PRO A 11 1.758 -4.828 -0.855 1.00 25.00 C ATOM 146 O PRO A 11 2.041 -5.274 -1.970 1.00 25.00 O ATOM 147 CB PRO A 11 1.722 -6.771 0.740 1.00 25.00 C ATOM 148 CG PRO A 11 1.281 -7.978 -0.014 1.00 25.00 C ATOM 149 CD PRO A 11 -0.161 -7.732 -0.281 1.00 25.00 C ATOM 0 HA PRO A 11 0.641 -4.860 0.867 1.00 25.00 H new ATOM 0 HB2 PRO A 11 2.796 -6.614 0.639 1.00 25.00 H new ATOM 0 HB3 PRO A 11 1.514 -6.874 1.805 1.00 25.00 H new ATOM 0 HG2 PRO A 11 1.843 -8.097 -0.940 1.00 25.00 H new ATOM 0 HG3 PRO A 11 1.429 -8.888 0.568 1.00 25.00 H new ATOM 0 HD2 PRO A 11 -0.504 -8.267 -1.166 1.00 25.00 H new ATOM 0 HD3 PRO A 11 -0.786 -8.057 0.551 1.00 25.00 H new ATOM 157 N VAL A 12 2.114 -3.631 -0.433 1.00 25.00 N ATOM 158 CA VAL A 12 2.901 -2.711 -1.236 1.00 25.00 C ATOM 159 C VAL A 12 3.855 -2.024 -0.281 1.00 25.00 C ATOM 160 O VAL A 12 3.594 -1.954 0.924 1.00 25.00 O ATOM 161 CB VAL A 12 2.004 -1.660 -1.954 1.00 25.00 C ATOM 162 CG1 VAL A 12 1.270 -2.294 -3.144 1.00 25.00 C ATOM 163 CG2 VAL A 12 0.985 -1.044 -0.987 1.00 25.00 C ATOM 0 H VAL A 12 1.864 -3.264 0.485 1.00 25.00 H new ATOM 0 HA VAL A 12 3.432 -3.250 -2.021 1.00 25.00 H new ATOM 0 HB VAL A 12 2.658 -0.868 -2.319 1.00 25.00 H new ATOM 0 HG11 VAL A 12 0.649 -1.542 -3.631 1.00 25.00 H new ATOM 0 HG12 VAL A 12 1.998 -2.680 -3.857 1.00 25.00 H new ATOM 0 HG13 VAL A 12 0.640 -3.110 -2.790 1.00 25.00 H new ATOM 0 HG21 VAL A 12 0.374 -0.314 -1.518 1.00 25.00 H new ATOM 0 HG22 VAL A 12 0.345 -1.829 -0.584 1.00 25.00 H new ATOM 0 HG23 VAL A 12 1.511 -0.550 -0.170 1.00 25.00 H new ATOM 173 N CYS A 13 4.959 -1.529 -0.805 1.00 25.00 N ATOM 174 CA CYS A 13 5.975 -0.889 0.010 1.00 25.00 C ATOM 175 C CYS A 13 6.266 0.490 -0.564 1.00 25.00 C ATOM 176 O CYS A 13 6.599 0.634 -1.753 1.00 25.00 O ATOM 177 CB CYS A 13 7.220 -1.765 0.019 1.00 25.00 C ATOM 178 SG CYS A 13 8.532 -1.212 1.146 1.00 25.00 S ATOM 0 H CYS A 13 5.177 -1.558 -1.801 1.00 25.00 H new ATOM 0 HA CYS A 13 5.634 -0.767 1.038 1.00 25.00 H new ATOM 0 HB2 CYS A 13 6.931 -2.780 0.291 1.00 25.00 H new ATOM 0 HB3 CYS A 13 7.624 -1.809 -0.993 1.00 25.00 H new ATOM 183 N GLY A 14 6.082 1.510 0.259 1.00 25.00 N ATOM 184 CA GLY A 14 6.244 2.882 -0.193 1.00 25.00 C ATOM 185 C GLY A 14 7.696 3.305 -0.279 1.00 25.00 C ATOM 186 O GLY A 14 8.595 2.558 0.092 1.00 25.00 O ATOM 0 H GLY A 14 5.821 1.414 1.240 1.00 25.00 H new ATOM 0 HA2 GLY A 14 5.779 2.994 -1.173 1.00 25.00 H new ATOM 0 HA3 GLY A 14 5.716 3.549 0.489 1.00 25.00 H new ATOM 190 N LYS A 15 7.928 4.524 -0.748 1.00 25.00 N ATOM 191 CA LYS A 15 9.287 5.079 -0.859 1.00 25.00 C ATOM 192 C LYS A 15 9.923 5.278 0.509 1.00 25.00 C ATOM 193 O LYS A 15 11.134 5.274 0.634 1.00 25.00 O ATOM 194 CB LYS A 15 9.258 6.400 -1.635 1.00 25.00 C ATOM 195 CG LYS A 15 8.901 6.211 -3.110 1.00 25.00 C ATOM 196 CD LYS A 15 9.032 7.504 -3.900 1.00 25.00 C ATOM 197 CE LYS A 15 8.445 7.363 -5.315 1.00 25.00 C ATOM 198 NZ LYS A 15 9.027 6.208 -6.090 1.00 25.00 N ATOM 0 H LYS A 15 7.193 5.157 -1.062 1.00 25.00 H new ATOM 0 HA LYS A 15 9.898 4.361 -1.405 1.00 25.00 H new ATOM 0 HB2 LYS A 15 8.534 7.072 -1.174 1.00 25.00 H new ATOM 0 HB3 LYS A 15 10.233 6.882 -1.560 1.00 25.00 H new ATOM 0 HG2 LYS A 15 9.552 5.453 -3.546 1.00 25.00 H new ATOM 0 HG3 LYS A 15 7.880 5.839 -3.191 1.00 25.00 H new ATOM 0 HD2 LYS A 15 8.520 8.308 -3.371 1.00 25.00 H new ATOM 0 HD3 LYS A 15 10.083 7.785 -3.967 1.00 25.00 H new ATOM 0 HE2 LYS A 15 7.365 7.235 -5.242 1.00 25.00 H new ATOM 0 HE3 LYS A 15 8.620 8.287 -5.867 1.00 25.00 H new ATOM 0 HZ1 LYS A 15 9.065 6.452 -7.100 1.00 25.00 H new ATOM 0 HZ2 LYS A 15 9.988 6.008 -5.746 1.00 25.00 H new ATOM 0 HZ3 LYS A 15 8.430 5.366 -5.959 1.00 25.00 H new ATOM 212 N ASP A 16 9.089 5.367 1.530 1.00 25.00 N ATOM 213 CA ASP A 16 9.551 5.488 2.916 1.00 25.00 C ATOM 214 C ASP A 16 10.073 4.150 3.452 1.00 25.00 C ATOM 215 O ASP A 16 10.524 4.066 4.584 1.00 25.00 O ATOM 216 CB ASP A 16 8.388 5.894 3.828 1.00 25.00 C ATOM 217 CG ASP A 16 7.885 7.301 3.579 1.00 25.00 C ATOM 218 OD1 ASP A 16 8.352 7.986 2.652 1.00 25.00 O ATOM 219 OD2 ASP A 16 6.944 7.694 4.309 1.00 25.00 O ATOM 0 H ASP A 16 8.074 5.358 1.430 1.00 25.00 H new ATOM 0 HA ASP A 16 10.345 6.235 2.917 1.00 25.00 H new ATOM 0 HB2 ASP A 16 7.565 5.193 3.688 1.00 25.00 H new ATOM 0 HB3 ASP A 16 8.705 5.809 4.867 1.00 25.00 H new ATOM 224 N GLY A 17 9.892 3.083 2.680 1.00 25.00 N ATOM 225 CA GLY A 17 10.222 1.741 3.143 1.00 25.00 C ATOM 226 C GLY A 17 9.081 1.131 3.940 1.00 25.00 C ATOM 227 O GLY A 17 9.097 -0.042 4.290 1.00 25.00 O ATOM 0 H GLY A 17 9.519 3.122 1.732 1.00 25.00 H new ATOM 0 HA2 GLY A 17 10.450 1.106 2.287 1.00 25.00 H new ATOM 0 HA3 GLY A 17 11.119 1.778 3.760 1.00 25.00 H new ATOM 231 N LYS A 18 8.071 1.943 4.217 1.00 25.00 N ATOM 232 CA LYS A 18 6.904 1.507 4.987 1.00 25.00 C ATOM 233 C LYS A 18 6.044 0.545 4.178 1.00 25.00 C ATOM 234 O LYS A 18 5.606 0.868 3.067 1.00 25.00 O ATOM 235 CB LYS A 18 6.058 2.722 5.386 1.00 25.00 C ATOM 236 CG LYS A 18 6.758 3.681 6.345 1.00 25.00 C ATOM 237 CD LYS A 18 5.980 4.989 6.462 1.00 25.00 C ATOM 238 CE LYS A 18 6.755 6.024 7.276 1.00 25.00 C ATOM 239 NZ LYS A 18 6.214 7.411 7.036 1.00 25.00 N ATOM 0 H LYS A 18 8.032 2.918 3.919 1.00 25.00 H new ATOM 0 HA LYS A 18 7.262 0.994 5.879 1.00 25.00 H new ATOM 0 HB2 LYS A 18 5.777 3.267 4.485 1.00 25.00 H new ATOM 0 HB3 LYS A 18 5.135 2.372 5.848 1.00 25.00 H new ATOM 0 HG2 LYS A 18 6.851 3.218 7.327 1.00 25.00 H new ATOM 0 HG3 LYS A 18 7.769 3.884 5.991 1.00 25.00 H new ATOM 0 HD2 LYS A 18 5.776 5.384 5.467 1.00 25.00 H new ATOM 0 HD3 LYS A 18 5.016 4.800 6.933 1.00 25.00 H new ATOM 0 HE2 LYS A 18 6.689 5.782 8.337 1.00 25.00 H new ATOM 0 HE3 LYS A 18 7.810 5.989 7.006 1.00 25.00 H new ATOM 0 HZ1 LYS A 18 6.687 8.083 7.674 1.00 25.00 H new ATOM 0 HZ2 LYS A 18 6.391 7.687 6.049 1.00 25.00 H new ATOM 0 HZ3 LYS A 18 5.190 7.421 7.220 1.00 25.00 H new ATOM 253 N THR A 19 5.779 -0.611 4.760 1.00 25.00 N ATOM 254 CA THR A 19 4.894 -1.609 4.169 1.00 25.00 C ATOM 255 C THR A 19 3.453 -1.289 4.540 1.00 25.00 C ATOM 256 O THR A 19 3.144 -1.067 5.708 1.00 25.00 O ATOM 257 CB THR A 19 5.234 -3.014 4.710 1.00 25.00 C ATOM 258 OG1 THR A 19 6.560 -3.356 4.307 1.00 25.00 O ATOM 259 CG2 THR A 19 4.288 -4.068 4.174 1.00 25.00 C ATOM 0 H THR A 19 6.171 -0.889 5.660 1.00 25.00 H new ATOM 0 HA THR A 19 5.024 -1.592 3.087 1.00 25.00 H new ATOM 0 HB THR A 19 5.142 -2.986 5.796 1.00 25.00 H new ATOM 0 HG1 THR A 19 7.069 -3.665 5.085 1.00 25.00 H new ATOM 0 HG21 THR A 19 4.562 -5.042 4.579 1.00 25.00 H new ATOM 0 HG22 THR A 19 3.267 -3.826 4.470 1.00 25.00 H new ATOM 0 HG23 THR A 19 4.353 -4.096 3.086 1.00 25.00 H new ATOM 267 N TYR A 20 2.576 -1.278 3.549 1.00 25.00 N ATOM 268 CA TYR A 20 1.149 -1.083 3.774 1.00 25.00 C ATOM 269 C TYR A 20 0.424 -2.359 3.381 1.00 25.00 C ATOM 270 O TYR A 20 0.815 -3.024 2.423 1.00 25.00 O ATOM 271 CB TYR A 20 0.654 0.119 2.985 1.00 25.00 C ATOM 272 CG TYR A 20 1.211 1.410 3.535 1.00 25.00 C ATOM 273 CD1 TYR A 20 0.541 2.095 4.566 1.00 25.00 C ATOM 274 CD2 TYR A 20 2.425 1.939 3.058 1.00 25.00 C ATOM 275 CE1 TYR A 20 1.071 3.293 5.108 1.00 25.00 C ATOM 276 CE2 TYR A 20 2.956 3.140 3.593 1.00 25.00 C ATOM 277 CZ TYR A 20 2.273 3.802 4.617 1.00 25.00 C ATOM 278 OH TYR A 20 2.787 4.955 5.154 1.00 25.00 O ATOM 0 H TYR A 20 2.830 -1.403 2.569 1.00 25.00 H new ATOM 0 HA TYR A 20 0.950 -0.876 4.826 1.00 25.00 H new ATOM 0 HB2 TYR A 20 0.943 0.013 1.939 1.00 25.00 H new ATOM 0 HB3 TYR A 20 -0.435 0.150 3.013 1.00 25.00 H new ATOM 0 HD1 TYR A 20 -0.389 1.703 4.949 1.00 25.00 H new ATOM 0 HD2 TYR A 20 2.959 1.423 2.274 1.00 25.00 H new ATOM 0 HE1 TYR A 20 0.546 3.809 5.898 1.00 25.00 H new ATOM 0 HE2 TYR A 20 3.883 3.541 3.211 1.00 25.00 H new ATOM 0 HH TYR A 20 2.952 4.825 6.111 1.00 25.00 H new ATOM 288 N SER A 21 -0.591 -2.722 4.154 1.00 25.00 N ATOM 289 CA SER A 21 -1.298 -3.987 3.959 1.00 25.00 C ATOM 290 C SER A 21 -2.031 -4.051 2.624 1.00 25.00 C ATOM 291 O SER A 21 -1.827 -4.973 1.852 1.00 25.00 O ATOM 292 CB SER A 21 -2.288 -4.194 5.104 1.00 25.00 C ATOM 293 OG SER A 21 -3.019 -3.001 5.354 1.00 25.00 O ATOM 0 H SER A 21 -0.946 -2.158 4.926 1.00 25.00 H new ATOM 0 HA SER A 21 -0.552 -4.782 3.951 1.00 25.00 H new ATOM 0 HB2 SER A 21 -2.975 -5.003 4.856 1.00 25.00 H new ATOM 0 HB3 SER A 21 -1.753 -4.495 6.005 1.00 25.00 H new ATOM 0 HG SER A 21 -3.650 -3.152 6.089 1.00 25.00 H new ATOM 299 N ASN A 22 -2.934 -3.113 2.380 1.00 25.00 N ATOM 300 CA ASN A 22 -3.506 -2.936 1.045 1.00 25.00 C ATOM 301 C ASN A 22 -2.991 -1.640 0.408 1.00 25.00 C ATOM 302 O ASN A 22 -2.478 -0.741 1.093 1.00 25.00 O ATOM 303 CB ASN A 22 -5.041 -3.035 1.051 1.00 25.00 C ATOM 304 CG ASN A 22 -5.685 -2.087 2.013 1.00 25.00 C ATOM 305 OD1 ASN A 22 -5.350 -0.921 2.064 1.00 25.00 O ATOM 306 ND2 ASN A 22 -6.608 -2.582 2.790 1.00 25.00 N ATOM 0 H ASN A 22 -3.288 -2.463 3.082 1.00 25.00 H new ATOM 0 HA ASN A 22 -3.167 -3.761 0.419 1.00 25.00 H new ATOM 0 HB2 ASN A 22 -5.416 -2.836 0.047 1.00 25.00 H new ATOM 0 HB3 ASN A 22 -5.333 -4.054 1.304 1.00 25.00 H new ATOM 0 HD21 ASN A 22 -7.076 -1.984 3.471 1.00 25.00 H new ATOM 0 HD22 ASN A 22 -6.862 -3.567 2.717 1.00 25.00 H new ATOM 313 N LEU A 23 -3.214 -1.517 -0.893 1.00 25.00 N ATOM 314 CA LEU A 23 -2.863 -0.312 -1.642 1.00 25.00 C ATOM 315 C LEU A 23 -3.628 0.912 -1.137 1.00 25.00 C ATOM 316 O LEU A 23 -3.155 2.035 -1.243 1.00 25.00 O ATOM 317 CB LEU A 23 -3.182 -0.540 -3.126 1.00 25.00 C ATOM 318 CG LEU A 23 -2.834 0.589 -4.114 1.00 25.00 C ATOM 319 CD1 LEU A 23 -1.328 0.868 -4.161 1.00 25.00 C ATOM 320 CD2 LEU A 23 -3.328 0.202 -5.505 1.00 25.00 C ATOM 0 H LEU A 23 -3.643 -2.247 -1.461 1.00 25.00 H new ATOM 0 HA LEU A 23 -1.799 -0.118 -1.503 1.00 25.00 H new ATOM 0 HB2 LEU A 23 -2.658 -1.440 -3.447 1.00 25.00 H new ATOM 0 HB3 LEU A 23 -4.249 -0.744 -3.212 1.00 25.00 H new ATOM 0 HG LEU A 23 -3.325 1.501 -3.773 1.00 25.00 H new ATOM 0 HD11 LEU A 23 -1.129 1.671 -4.871 1.00 25.00 H new ATOM 0 HD12 LEU A 23 -0.982 1.164 -3.171 1.00 25.00 H new ATOM 0 HD13 LEU A 23 -0.801 -0.033 -4.475 1.00 25.00 H new ATOM 0 HD21 LEU A 23 -3.086 0.996 -6.211 1.00 25.00 H new ATOM 0 HD22 LEU A 23 -2.844 -0.723 -5.819 1.00 25.00 H new ATOM 0 HD23 LEU A 23 -4.408 0.056 -5.480 1.00 25.00 H new ATOM 332 N CYS A 24 -4.806 0.704 -0.574 1.00 25.00 N ATOM 333 CA CYS A 24 -5.610 1.822 -0.096 1.00 25.00 C ATOM 334 C CYS A 24 -4.940 2.542 1.066 1.00 25.00 C ATOM 335 O CYS A 24 -4.930 3.764 1.107 1.00 25.00 O ATOM 336 CB CYS A 24 -7.002 1.339 0.304 1.00 25.00 C ATOM 337 SG CYS A 24 -7.782 0.276 -0.943 1.00 25.00 S ATOM 0 H CYS A 24 -5.225 -0.216 -0.436 1.00 25.00 H new ATOM 0 HA CYS A 24 -5.704 2.537 -0.913 1.00 25.00 H new ATOM 0 HB2 CYS A 24 -6.932 0.792 1.244 1.00 25.00 H new ATOM 0 HB3 CYS A 24 -7.641 2.204 0.484 1.00 25.00 H new ATOM 342 N TRP A 25 -4.333 1.805 1.985 1.00 25.00 N ATOM 343 CA TRP A 25 -3.610 2.442 3.085 1.00 25.00 C ATOM 344 C TRP A 25 -2.387 3.188 2.563 1.00 25.00 C ATOM 345 O TRP A 25 -2.069 4.264 3.056 1.00 25.00 O ATOM 346 CB TRP A 25 -3.189 1.419 4.138 1.00 25.00 C ATOM 347 CG TRP A 25 -4.334 0.943 4.975 1.00 25.00 C ATOM 348 CD1 TRP A 25 -4.842 -0.310 5.041 1.00 25.00 C ATOM 349 CD2 TRP A 25 -5.119 1.723 5.899 1.00 25.00 C ATOM 350 NE1 TRP A 25 -5.882 -0.389 5.921 1.00 25.00 N ATOM 351 CE2 TRP A 25 -6.091 0.846 6.469 1.00 25.00 C ATOM 352 CE3 TRP A 25 -5.104 3.074 6.306 1.00 25.00 C ATOM 353 CZ2 TRP A 25 -7.039 1.282 7.417 1.00 25.00 C ATOM 354 CZ3 TRP A 25 -6.058 3.519 7.260 1.00 25.00 C ATOM 355 CH2 TRP A 25 -7.017 2.611 7.804 1.00 25.00 C ATOM 0 H TRP A 25 -4.323 0.785 1.996 1.00 25.00 H new ATOM 0 HA TRP A 25 -4.286 3.156 3.555 1.00 25.00 H new ATOM 0 HB2 TRP A 25 -2.727 0.565 3.643 1.00 25.00 H new ATOM 0 HB3 TRP A 25 -2.431 1.861 4.785 1.00 25.00 H new ATOM 0 HD1 TRP A 25 -4.470 -1.146 4.467 1.00 25.00 H new ATOM 0 HE1 TRP A 25 -6.416 -1.231 6.135 1.00 25.00 H new ATOM 0 HE3 TRP A 25 -4.377 3.761 5.898 1.00 25.00 H new ATOM 0 HZ2 TRP A 25 -7.764 0.597 7.831 1.00 25.00 H new ATOM 0 HZ3 TRP A 25 -6.058 4.552 7.576 1.00 25.00 H new ATOM 0 HH2 TRP A 25 -7.735 2.966 8.528 1.00 25.00 H new ATOM 366 N LEU A 26 -1.747 2.657 1.528 1.00 25.00 N ATOM 367 CA LEU A 26 -0.612 3.346 0.901 1.00 25.00 C ATOM 368 C LEU A 26 -1.098 4.667 0.294 1.00 25.00 C ATOM 369 O LEU A 26 -0.488 5.717 0.489 1.00 25.00 O ATOM 370 CB LEU A 26 0.015 2.432 -0.173 1.00 25.00 C ATOM 371 CG LEU A 26 1.238 2.866 -1.015 1.00 25.00 C ATOM 372 CD1 LEU A 26 0.859 3.813 -2.155 1.00 25.00 C ATOM 373 CD2 LEU A 26 2.324 3.477 -0.172 1.00 25.00 C ATOM 0 H LEU A 26 -1.987 1.761 1.104 1.00 25.00 H new ATOM 0 HA LEU A 26 0.153 3.569 1.645 1.00 25.00 H new ATOM 0 HB2 LEU A 26 0.293 1.505 0.328 1.00 25.00 H new ATOM 0 HB3 LEU A 26 -0.779 2.187 -0.878 1.00 25.00 H new ATOM 0 HG LEU A 26 1.628 1.949 -1.457 1.00 25.00 H new ATOM 0 HD11 LEU A 26 1.754 4.086 -2.714 1.00 25.00 H new ATOM 0 HD12 LEU A 26 0.153 3.317 -2.821 1.00 25.00 H new ATOM 0 HD13 LEU A 26 0.399 4.712 -1.744 1.00 25.00 H new ATOM 0 HD21 LEU A 26 3.160 3.765 -0.809 1.00 25.00 H new ATOM 0 HD22 LEU A 26 1.936 4.359 0.338 1.00 25.00 H new ATOM 0 HD23 LEU A 26 2.664 2.751 0.566 1.00 25.00 H new ATOM 385 N ASN A 27 -2.222 4.609 -0.408 1.00 25.00 N ATOM 386 CA ASN A 27 -2.801 5.788 -1.051 1.00 25.00 C ATOM 387 C ASN A 27 -3.227 6.849 -0.040 1.00 25.00 C ATOM 388 O ASN A 27 -2.973 8.028 -0.239 1.00 25.00 O ATOM 389 CB ASN A 27 -4.015 5.378 -1.891 1.00 25.00 C ATOM 390 CG ASN A 27 -4.690 6.557 -2.545 1.00 25.00 C ATOM 391 OD1 ASN A 27 -5.800 6.917 -2.193 1.00 25.00 O ATOM 392 ND2 ASN A 27 -4.031 7.153 -3.501 1.00 25.00 N ATOM 0 H ASN A 27 -2.757 3.752 -0.549 1.00 25.00 H new ATOM 0 HA ASN A 27 -2.028 6.221 -1.685 1.00 25.00 H new ATOM 0 HB2 ASN A 27 -3.699 4.672 -2.659 1.00 25.00 H new ATOM 0 HB3 ASN A 27 -4.733 4.858 -1.256 1.00 25.00 H new ATOM 0 HD21 ASN A 27 -4.443 7.952 -3.984 1.00 25.00 H new ATOM 0 HD22 ASN A 27 -3.104 6.820 -3.766 1.00 25.00 H new ATOM 399 N GLU A 28 -3.863 6.431 1.045 1.00 25.00 N ATOM 400 CA GLU A 28 -4.319 7.371 2.069 1.00 25.00 C ATOM 401 C GLU A 28 -3.143 8.007 2.808 1.00 25.00 C ATOM 402 O GLU A 28 -3.245 9.134 3.275 1.00 25.00 O ATOM 403 CB GLU A 28 -5.227 6.667 3.084 1.00 25.00 C ATOM 404 CG GLU A 28 -6.604 6.275 2.530 1.00 25.00 C ATOM 405 CD GLU A 28 -7.395 7.458 2.042 1.00 25.00 C ATOM 406 OE1 GLU A 28 -7.545 8.393 2.931 1.00 25.00 O ATOM 407 OE2 GLU A 28 -7.884 7.525 0.947 1.00 25.00 O ATOM 0 H GLU A 28 -4.076 5.453 1.242 1.00 25.00 H new ATOM 0 HA GLU A 28 -4.879 8.155 1.559 1.00 25.00 H new ATOM 0 HB2 GLU A 28 -4.724 5.770 3.444 1.00 25.00 H new ATOM 0 HB3 GLU A 28 -5.367 7.321 3.945 1.00 25.00 H new ATOM 0 HG2 GLU A 28 -6.473 5.568 1.710 1.00 25.00 H new ATOM 0 HG3 GLU A 28 -7.170 5.761 3.307 1.00 25.00 H new ATOM 414 N ALA A 29 -2.034 7.286 2.910 1.00 25.00 N ATOM 415 CA ALA A 29 -0.841 7.804 3.573 1.00 25.00 C ATOM 416 C ALA A 29 -0.071 8.772 2.659 1.00 25.00 C ATOM 417 O ALA A 29 0.779 9.525 3.120 1.00 25.00 O ATOM 418 CB ALA A 29 0.051 6.644 3.998 1.00 25.00 C ATOM 0 H ALA A 29 -1.934 6.340 2.542 1.00 25.00 H new ATOM 0 HA ALA A 29 -1.150 8.363 4.457 1.00 25.00 H new ATOM 0 HB1 ALA A 29 0.941 7.032 4.493 1.00 25.00 H new ATOM 0 HB2 ALA A 29 -0.495 5.999 4.686 1.00 25.00 H new ATOM 0 HB3 ALA A 29 0.345 6.070 3.119 1.00 25.00 H new ATOM 424 N GLY A 30 -0.370 8.735 1.367 1.00 25.00 N ATOM 425 CA GLY A 30 0.239 9.655 0.416 1.00 25.00 C ATOM 426 C GLY A 30 1.668 9.331 0.020 1.00 25.00 C ATOM 427 O GLY A 30 2.331 10.135 -0.632 1.00 25.00 O ATOM 0 H GLY A 30 -1.031 8.077 0.954 1.00 25.00 H new ATOM 0 HA2 GLY A 30 -0.374 9.677 -0.485 1.00 25.00 H new ATOM 0 HA3 GLY A 30 0.216 10.658 0.842 1.00 25.00 H new ATOM 431 N VAL A 31 2.164 8.166 0.408 1.00 25.00 N ATOM 432 CA VAL A 31 3.527 7.785 0.084 1.00 25.00 C ATOM 433 C VAL A 31 3.547 7.313 -1.349 1.00 25.00 C ATOM 434 O VAL A 31 2.675 6.570 -1.791 1.00 25.00 O ATOM 435 CB VAL A 31 4.062 6.624 0.967 1.00 25.00 C ATOM 436 CG1 VAL A 31 5.583 6.710 1.096 1.00 25.00 C ATOM 437 CG2 VAL A 31 3.417 6.636 2.345 1.00 25.00 C ATOM 0 H VAL A 31 1.644 7.472 0.945 1.00 25.00 H new ATOM 0 HA VAL A 31 4.161 8.655 0.257 1.00 25.00 H new ATOM 0 HB VAL A 31 3.800 5.685 0.479 1.00 25.00 H new ATOM 0 HG11 VAL A 31 5.942 5.890 1.718 1.00 25.00 H new ATOM 0 HG12 VAL A 31 6.036 6.642 0.107 1.00 25.00 H new ATOM 0 HG13 VAL A 31 5.856 7.660 1.555 1.00 25.00 H new ATOM 0 HG21 VAL A 31 3.812 5.812 2.939 1.00 25.00 H new ATOM 0 HG22 VAL A 31 3.639 7.580 2.842 1.00 25.00 H new ATOM 0 HG23 VAL A 31 2.338 6.525 2.242 1.00 25.00 H new ATOM 447 N GLY A 32 4.578 7.705 -2.065 1.00 25.00 N ATOM 448 CA GLY A 32 4.762 7.205 -3.411 1.00 25.00 C ATOM 449 C GLY A 32 5.088 5.727 -3.321 1.00 25.00 C ATOM 450 O GLY A 32 5.699 5.285 -2.348 1.00 25.00 O ATOM 0 H GLY A 32 5.293 8.359 -1.745 1.00 25.00 H new ATOM 0 HA2 GLY A 32 3.860 7.361 -4.002 1.00 25.00 H new ATOM 0 HA3 GLY A 32 5.567 7.743 -3.911 1.00 25.00 H new ATOM 454 N LEU A 33 4.703 4.958 -4.325 1.00 25.00 N ATOM 455 CA LEU A 33 5.004 3.528 -4.359 1.00 25.00 C ATOM 456 C LEU A 33 6.488 3.337 -4.683 1.00 25.00 C ATOM 457 O LEU A 33 7.053 4.103 -5.469 1.00 25.00 O ATOM 458 CB LEU A 33 4.146 2.856 -5.442 1.00 25.00 C ATOM 459 CG LEU A 33 4.283 1.330 -5.607 1.00 25.00 C ATOM 460 CD1 LEU A 33 3.834 0.596 -4.352 1.00 25.00 C ATOM 461 CD2 LEU A 33 3.450 0.865 -6.797 1.00 25.00 C ATOM 0 H LEU A 33 4.179 5.297 -5.132 1.00 25.00 H new ATOM 0 HA LEU A 33 4.782 3.077 -3.392 1.00 25.00 H new ATOM 0 HB2 LEU A 33 3.100 3.080 -5.231 1.00 25.00 H new ATOM 0 HB3 LEU A 33 4.385 3.321 -6.398 1.00 25.00 H new ATOM 0 HG LEU A 33 5.335 1.100 -5.778 1.00 25.00 H new ATOM 0 HD11 LEU A 33 3.943 -0.478 -4.500 1.00 25.00 H new ATOM 0 HD12 LEU A 33 4.448 0.910 -3.508 1.00 25.00 H new ATOM 0 HD13 LEU A 33 2.789 0.830 -4.148 1.00 25.00 H new ATOM 0 HD21 LEU A 33 3.549 -0.214 -6.911 1.00 25.00 H new ATOM 0 HD22 LEU A 33 2.403 1.118 -6.629 1.00 25.00 H new ATOM 0 HD23 LEU A 33 3.802 1.359 -7.703 1.00 25.00 H new ATOM 473 N ASP A 34 7.109 2.312 -4.115 1.00 25.00 N ATOM 474 CA ASP A 34 8.482 1.959 -4.484 1.00 25.00 C ATOM 475 C ASP A 34 8.558 0.504 -4.916 1.00 25.00 C ATOM 476 O ASP A 34 8.932 0.209 -6.044 1.00 25.00 O ATOM 477 CB ASP A 34 9.418 2.200 -3.297 1.00 25.00 C ATOM 478 CG ASP A 34 10.864 2.266 -3.695 1.00 25.00 C ATOM 479 OD1 ASP A 34 11.331 1.692 -4.629 1.00 25.00 O ATOM 480 OD2 ASP A 34 11.567 3.020 -2.929 1.00 25.00 O ATOM 0 H ASP A 34 6.692 1.712 -3.403 1.00 25.00 H new ATOM 0 HA ASP A 34 8.792 2.587 -5.319 1.00 25.00 H new ATOM 0 HB2 ASP A 34 9.139 3.132 -2.805 1.00 25.00 H new ATOM 0 HB3 ASP A 34 9.284 1.402 -2.567 1.00 25.00 H new ATOM 485 N HIS A 35 8.176 -0.409 -4.032 1.00 25.00 N ATOM 486 CA HIS A 35 8.145 -1.829 -4.370 1.00 25.00 C ATOM 487 C HIS A 35 6.730 -2.367 -4.427 1.00 25.00 C ATOM 488 O HIS A 35 5.897 -2.012 -3.591 1.00 25.00 O ATOM 489 CB HIS A 35 8.996 -2.627 -3.400 1.00 25.00 C ATOM 490 CG HIS A 35 10.287 -1.951 -3.068 1.00 25.00 C ATOM 491 ND1 HIS A 35 10.742 -1.420 -1.913 1.00 25.00 N flip ATOM 492 CD2 HIS A 35 11.301 -1.705 -3.998 1.00 25.00 C flip ATOM 493 CE1 HIS A 35 11.976 -0.891 -2.131 1.00 25.00 C flip ATOM 494 NE2 HIS A 35 12.289 -1.063 -3.386 1.00 25.00 N flip ATOM 0 H HIS A 35 7.884 -0.194 -3.079 1.00 25.00 H new ATOM 0 HA HIS A 35 8.567 -1.939 -5.369 1.00 25.00 H new ATOM 0 HB2 HIS A 35 8.432 -2.794 -2.482 1.00 25.00 H new ATOM 0 HB3 HIS A 35 9.205 -3.607 -3.829 1.00 25.00 H new ATOM 0 HD1 HIS A 35 10.243 -1.416 -1.024 1.00 25.00 H new ATOM 0 HD2 HIS A 35 11.284 -1.989 -5.040 1.00 25.00 H new ATOM 0 HE1 HIS A 35 12.594 -0.409 -1.388 1.00 25.00 H new ATOM 502 N GLU A 36 6.483 -3.275 -5.348 1.00 25.00 N ATOM 503 CA GLU A 36 5.254 -4.045 -5.346 1.00 25.00 C ATOM 504 C GLU A 36 5.573 -5.177 -4.379 1.00 25.00 C ATOM 505 O GLU A 36 6.696 -5.675 -4.382 1.00 25.00 O ATOM 506 CB GLU A 36 4.948 -4.590 -6.747 1.00 25.00 C ATOM 507 CG GLU A 36 4.631 -3.503 -7.790 1.00 25.00 C ATOM 508 CD GLU A 36 5.850 -2.723 -8.214 1.00 25.00 C ATOM 509 OE1 GLU A 36 6.965 -3.169 -8.232 1.00 25.00 O ATOM 510 OE2 GLU A 36 5.597 -1.501 -8.519 1.00 25.00 O ATOM 0 H GLU A 36 7.120 -3.500 -6.112 1.00 25.00 H new ATOM 0 HA GLU A 36 4.377 -3.464 -5.060 1.00 25.00 H new ATOM 0 HB2 GLU A 36 5.802 -5.172 -7.093 1.00 25.00 H new ATOM 0 HB3 GLU A 36 4.102 -5.274 -6.682 1.00 25.00 H new ATOM 0 HG2 GLU A 36 4.181 -3.968 -8.667 1.00 25.00 H new ATOM 0 HG3 GLU A 36 3.892 -2.816 -7.378 1.00 25.00 H new ATOM 517 N GLY A 37 4.632 -5.545 -3.528 1.00 25.00 N ATOM 518 CA GLY A 37 4.907 -6.536 -2.503 1.00 25.00 C ATOM 519 C GLY A 37 5.346 -5.836 -1.234 1.00 25.00 C ATOM 520 O GLY A 37 5.578 -4.627 -1.225 1.00 25.00 O ATOM 0 H GLY A 37 3.681 -5.177 -3.525 1.00 25.00 H new ATOM 0 HA2 GLY A 37 4.017 -7.135 -2.312 1.00 25.00 H new ATOM 0 HA3 GLY A 37 5.685 -7.220 -2.842 1.00 25.00 H new ATOM 524 N GLU A 38 5.417 -6.584 -0.147 1.00 25.00 N ATOM 525 CA GLU A 38 5.782 -6.021 1.148 1.00 25.00 C ATOM 526 C GLU A 38 7.297 -5.920 1.302 1.00 25.00 C ATOM 527 O GLU A 38 8.044 -6.643 0.648 1.00 25.00 O ATOM 528 CB GLU A 38 5.207 -6.880 2.290 1.00 25.00 C ATOM 529 CG GLU A 38 5.132 -8.383 2.025 1.00 25.00 C ATOM 530 CD GLU A 38 4.761 -9.161 3.252 1.00 25.00 C ATOM 531 OE1 GLU A 38 3.854 -8.872 3.975 1.00 25.00 O ATOM 532 OE2 GLU A 38 5.507 -10.186 3.457 1.00 25.00 O ATOM 0 H GLU A 38 5.227 -7.586 -0.132 1.00 25.00 H new ATOM 0 HA GLU A 38 5.360 -5.017 1.200 1.00 25.00 H new ATOM 0 HB2 GLU A 38 5.814 -6.718 3.181 1.00 25.00 H new ATOM 0 HB3 GLU A 38 4.204 -6.521 2.518 1.00 25.00 H new ATOM 0 HG2 GLU A 38 4.400 -8.575 1.241 1.00 25.00 H new ATOM 0 HG3 GLU A 38 6.095 -8.732 1.654 1.00 25.00 H new ATOM 539 N CYS A 39 7.726 -5.080 2.233 1.00 25.00 N ATOM 540 CA CYS A 39 9.125 -5.002 2.644 1.00 25.00 C ATOM 541 C CYS A 39 9.164 -5.615 4.033 1.00 25.00 C ATOM 542 O CYS A 39 8.128 -5.680 4.711 1.00 25.00 O ATOM 543 CB CYS A 39 9.612 -3.549 2.715 1.00 25.00 C ATOM 544 SG CYS A 39 9.845 -2.749 1.102 1.00 25.00 S ATOM 0 H CYS A 39 7.114 -4.431 2.727 1.00 25.00 H new ATOM 0 HA CYS A 39 9.770 -5.516 1.931 1.00 25.00 H new ATOM 0 HB2 CYS A 39 8.895 -2.967 3.294 1.00 25.00 H new ATOM 0 HB3 CYS A 39 10.556 -3.523 3.259 1.00 25.00 H new ATOM 549 N LEU A 40 10.339 -6.063 4.442 1.00 25.00 N ATOM 550 CA LEU A 40 10.557 -6.668 5.750 1.00 25.00 C ATOM 551 C LEU A 40 11.844 -6.043 6.256 1.00 25.00 C ATOM 552 O LEU A 40 12.140 -6.122 7.460 1.00 25.00 O ATOM 553 CB LEU A 40 10.724 -8.194 5.626 1.00 25.00 C ATOM 554 CG LEU A 40 9.523 -8.990 5.093 1.00 25.00 C ATOM 555 CD1 LEU A 40 9.944 -10.439 4.868 1.00 25.00 C ATOM 556 CD2 LEU A 40 8.341 -8.940 6.061 1.00 25.00 C ATOM 557 OXT LEU A 40 12.546 -5.475 5.387 1.00 25.00 O ATOM 0 H LEU A 40 11.181 -6.017 3.869 1.00 25.00 H new ATOM 0 HA LEU A 40 9.716 -6.497 6.422 1.00 25.00 H new ATOM 0 HB2 LEU A 40 11.575 -8.389 4.973 1.00 25.00 H new ATOM 0 HB3 LEU A 40 10.980 -8.587 6.610 1.00 25.00 H new ATOM 0 HG LEU A 40 9.202 -8.540 4.154 1.00 25.00 H new ATOM 0 HD11 LEU A 40 9.096 -11.010 4.490 1.00 25.00 H new ATOM 0 HD12 LEU A 40 10.757 -10.473 4.143 1.00 25.00 H new ATOM 0 HD13 LEU A 40 10.280 -10.871 5.811 1.00 25.00 H new ATOM 0 HD21 LEU A 40 7.510 -9.514 5.651 1.00 25.00 H new ATOM 0 HD22 LEU A 40 8.638 -9.366 7.020 1.00 25.00 H new ATOM 0 HD23 LEU A 40 8.031 -7.905 6.204 1.00 25.00 H new TER 569 LEU A 40