USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 210 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 NoAdj-H: A 78 HIS HE2 : A 78 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 82 HIS HE2 : A 82 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 71 GLN : amide:sc= 0 K(o=-0.31,f=-5.1!) USER MOD Set 1.2: A 74 GLN : amide:sc= -0.306 K(o=-0.31,f=-2) USER MOD Single : A 58 LYS NZ :NH3+ 167:sc=-0.00843 (180deg=-0.125) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ 163:sc= -0.0538 (180deg=-0.331) USER MOD Single : A 72 SER OG : rot 180:sc=7.76e-05 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 77 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 81 HIS : no HD1:sc= -0.0182 X(o=-0.018,f=-0.086) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 58 10.565 -6.417 1.203 1.00 2.44 N ATOM 2 CA LYS A 58 10.465 -5.162 1.983 1.00 2.05 C ATOM 3 C LYS A 58 9.171 -5.156 2.790 1.00 1.48 C ATOM 4 O LYS A 58 8.190 -5.787 2.404 1.00 1.62 O ATOM 5 CB LYS A 58 10.523 -3.946 1.048 1.00 2.53 C ATOM 6 CG LYS A 58 9.340 -3.824 0.100 1.00 3.35 C ATOM 7 CD LYS A 58 9.497 -2.636 -0.837 1.00 3.98 C ATOM 8 CE LYS A 58 10.622 -2.854 -1.839 1.00 4.80 C ATOM 9 NZ LYS A 58 10.289 -3.921 -2.823 1.00 5.35 N ATOM 0 HA LYS A 58 11.308 -5.104 2.671 1.00 2.05 H new ATOM 0 HB2 LYS A 58 10.583 -3.041 1.653 1.00 2.53 H new ATOM 0 HB3 LYS A 58 11.440 -3.998 0.461 1.00 2.53 H new ATOM 0 HG2 LYS A 58 9.245 -4.739 -0.484 1.00 3.35 H new ATOM 0 HG3 LYS A 58 8.421 -3.716 0.676 1.00 3.35 H new ATOM 0 HD2 LYS A 58 8.562 -2.468 -1.371 1.00 3.98 H new ATOM 0 HD3 LYS A 58 9.698 -1.737 -0.254 1.00 3.98 H new ATOM 0 HE2 LYS A 58 10.823 -1.922 -2.368 1.00 4.80 H new ATOM 0 HE3 LYS A 58 11.535 -3.122 -1.307 1.00 4.80 H new ATOM 0 HZ1 LYS A 58 10.968 -3.892 -3.610 1.00 5.35 H new ATOM 0 HZ2 LYS A 58 10.338 -4.850 -2.358 1.00 5.35 H new ATOM 0 HZ3 LYS A 58 9.328 -3.768 -3.189 1.00 5.35 H new ATOM 23 N PRO A 59 9.150 -4.435 3.924 1.00 1.15 N ATOM 24 CA PRO A 59 8.007 -4.418 4.847 1.00 1.02 C ATOM 25 C PRO A 59 6.813 -3.634 4.311 1.00 0.77 C ATOM 26 O PRO A 59 5.828 -3.430 5.022 1.00 1.03 O ATOM 27 CB PRO A 59 8.561 -3.728 6.105 1.00 1.43 C ATOM 28 CG PRO A 59 10.035 -3.613 5.895 1.00 1.62 C ATOM 29 CD PRO A 59 10.244 -3.587 4.411 1.00 1.49 C ATOM 0 HA PRO A 59 7.630 -5.426 5.018 1.00 1.02 H new ATOM 0 HB2 PRO A 59 8.109 -2.746 6.243 1.00 1.43 H new ATOM 0 HB3 PRO A 59 8.338 -4.310 6.999 1.00 1.43 H new ATOM 0 HG2 PRO A 59 10.425 -2.707 6.359 1.00 1.62 H new ATOM 0 HG3 PRO A 59 10.560 -4.454 6.348 1.00 1.62 H new ATOM 0 HD2 PRO A 59 10.183 -2.575 4.010 1.00 1.49 H new ATOM 0 HD3 PRO A 59 11.220 -3.983 4.131 1.00 1.49 H new ATOM 37 N TYR A 60 6.891 -3.198 3.065 1.00 0.55 N ATOM 38 CA TYR A 60 5.837 -2.390 2.487 1.00 0.38 C ATOM 39 C TYR A 60 5.091 -3.161 1.411 1.00 0.31 C ATOM 40 O TYR A 60 5.426 -3.085 0.225 1.00 0.36 O ATOM 41 CB TYR A 60 6.423 -1.109 1.901 1.00 0.57 C ATOM 42 CG TYR A 60 7.158 -0.262 2.910 1.00 0.78 C ATOM 43 CD1 TYR A 60 6.484 0.673 3.684 1.00 0.90 C ATOM 44 CD2 TYR A 60 8.524 -0.399 3.085 1.00 1.01 C ATOM 45 CE1 TYR A 60 7.155 1.449 4.606 1.00 1.14 C ATOM 46 CE2 TYR A 60 9.204 0.372 4.006 1.00 1.21 C ATOM 47 CZ TYR A 60 8.504 1.295 4.772 1.00 1.25 C ATOM 48 OH TYR A 60 9.189 2.064 5.683 1.00 1.48 O ATOM 0 H TYR A 60 7.672 -3.391 2.438 1.00 0.55 H new ATOM 0 HA TYR A 60 5.130 -2.133 3.276 1.00 0.38 H new ATOM 0 HB2 TYR A 60 7.106 -1.369 1.092 1.00 0.57 H new ATOM 0 HB3 TYR A 60 5.618 -0.519 1.462 1.00 0.57 H new ATOM 0 HD1 TYR A 60 5.418 0.795 3.562 1.00 0.90 H new ATOM 0 HD2 TYR A 60 9.066 -1.120 2.492 1.00 1.01 H new ATOM 0 HE1 TYR A 60 6.617 2.176 5.195 1.00 1.14 H new ATOM 0 HE2 TYR A 60 10.271 0.259 4.130 1.00 1.21 H new ATOM 0 HH TYR A 60 10.138 1.820 5.669 1.00 1.48 H new ATOM 58 N VAL A 61 4.077 -3.904 1.834 1.00 0.28 N ATOM 59 CA VAL A 61 3.223 -4.641 0.924 1.00 0.24 C ATOM 60 C VAL A 61 1.780 -4.558 1.403 1.00 0.23 C ATOM 61 O VAL A 61 1.513 -4.535 2.607 1.00 0.32 O ATOM 62 CB VAL A 61 3.626 -6.132 0.817 1.00 0.31 C ATOM 63 CG1 VAL A 61 2.806 -6.822 -0.253 1.00 0.91 C ATOM 64 CG2 VAL A 61 5.103 -6.283 0.519 1.00 1.04 C ATOM 0 H VAL A 61 3.827 -4.010 2.817 1.00 0.28 H new ATOM 0 HA VAL A 61 3.334 -4.189 -0.062 1.00 0.24 H new ATOM 0 HB VAL A 61 3.426 -6.602 1.780 1.00 0.31 H new ATOM 0 HG11 VAL A 61 3.100 -7.870 -0.317 1.00 0.91 H new ATOM 0 HG12 VAL A 61 1.748 -6.757 0.001 1.00 0.91 H new ATOM 0 HG13 VAL A 61 2.979 -6.337 -1.214 1.00 0.91 H new ATOM 0 HG21 VAL A 61 5.354 -7.341 0.450 1.00 1.04 H new ATOM 0 HG22 VAL A 61 5.335 -5.793 -0.426 1.00 1.04 H new ATOM 0 HG23 VAL A 61 5.684 -5.824 1.318 1.00 1.04 H new ATOM 74 N CYS A 62 0.861 -4.496 0.463 1.00 0.19 N ATOM 75 CA CYS A 62 -0.558 -4.464 0.780 1.00 0.24 C ATOM 76 C CYS A 62 -1.041 -5.853 1.146 1.00 0.27 C ATOM 77 O CYS A 62 -1.165 -6.718 0.283 1.00 0.26 O ATOM 78 CB CYS A 62 -1.358 -3.944 -0.411 1.00 0.23 C ATOM 79 SG CYS A 62 -3.146 -3.954 -0.209 1.00 0.38 S ATOM 0 H CYS A 62 1.070 -4.466 -0.535 1.00 0.19 H new ATOM 0 HA CYS A 62 -0.707 -3.795 1.627 1.00 0.24 H new ATOM 0 HB2 CYS A 62 -1.040 -2.923 -0.622 1.00 0.23 H new ATOM 0 HB3 CYS A 62 -1.106 -4.544 -1.285 1.00 0.23 H new ATOM 84 N GLU A 63 -1.317 -6.065 2.421 1.00 0.42 N ATOM 85 CA GLU A 63 -1.851 -7.337 2.881 1.00 0.54 C ATOM 86 C GLU A 63 -3.253 -7.549 2.312 1.00 0.46 C ATOM 87 O GLU A 63 -3.761 -8.667 2.261 1.00 0.50 O ATOM 88 CB GLU A 63 -1.897 -7.365 4.408 1.00 0.80 C ATOM 89 CG GLU A 63 -2.058 -8.759 4.986 1.00 1.71 C ATOM 90 CD GLU A 63 -0.840 -9.623 4.739 1.00 2.18 C ATOM 91 OE1 GLU A 63 0.091 -9.603 5.570 1.00 2.53 O ATOM 92 OE2 GLU A 63 -0.814 -10.340 3.715 1.00 2.79 O ATOM 0 H GLU A 63 -1.180 -5.373 3.157 1.00 0.42 H new ATOM 0 HA GLU A 63 -1.201 -8.140 2.533 1.00 0.54 H new ATOM 0 HB2 GLU A 63 -0.981 -6.922 4.799 1.00 0.80 H new ATOM 0 HB3 GLU A 63 -2.723 -6.741 4.750 1.00 0.80 H new ATOM 0 HG2 GLU A 63 -2.239 -8.687 6.058 1.00 1.71 H new ATOM 0 HG3 GLU A 63 -2.934 -9.234 4.545 1.00 1.71 H new ATOM 99 N ARG A 64 -3.868 -6.456 1.877 1.00 0.40 N ATOM 100 CA ARG A 64 -5.222 -6.490 1.373 1.00 0.39 C ATOM 101 C ARG A 64 -5.313 -6.998 -0.070 1.00 0.32 C ATOM 102 O ARG A 64 -6.282 -7.669 -0.413 1.00 0.45 O ATOM 103 CB ARG A 64 -5.850 -5.106 1.504 1.00 0.50 C ATOM 104 CG ARG A 64 -5.822 -4.583 2.927 1.00 0.63 C ATOM 105 CD ARG A 64 -6.690 -3.347 3.093 1.00 0.82 C ATOM 106 NE ARG A 64 -8.090 -3.591 2.743 1.00 1.53 N ATOM 107 CZ ARG A 64 -9.121 -2.971 3.325 1.00 1.79 C ATOM 108 NH1 ARG A 64 -8.922 -2.181 4.376 1.00 1.41 N ATOM 109 NH2 ARG A 64 -10.357 -3.174 2.884 1.00 2.77 N ATOM 0 H ARG A 64 -3.440 -5.530 1.866 1.00 0.40 H new ATOM 0 HA ARG A 64 -5.778 -7.206 1.978 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -5.321 -4.409 0.854 1.00 0.50 H new ATOM 0 HB3 ARG A 64 -6.882 -5.145 1.156 1.00 0.50 H new ATOM 0 HG2 ARG A 64 -6.166 -5.362 3.607 1.00 0.63 H new ATOM 0 HG3 ARG A 64 -4.795 -4.346 3.207 1.00 0.63 H new ATOM 0 HD2 ARG A 64 -6.632 -3.003 4.126 1.00 0.82 H new ATOM 0 HD3 ARG A 64 -6.297 -2.545 2.468 1.00 0.82 H new ATOM 0 HE ARG A 64 -8.290 -4.274 2.012 1.00 1.53 H new ATOM 0 HH11 ARG A 64 -7.979 -2.046 4.741 1.00 1.41 H new ATOM 0 HH12 ARG A 64 -9.712 -1.710 4.817 1.00 1.41 H new ATOM 0 HH21 ARG A 64 -10.521 -3.804 2.099 1.00 2.77 H new ATOM 0 HH22 ARG A 64 -11.142 -2.700 3.330 1.00 2.77 H new ATOM 123 N CYS A 65 -4.341 -6.690 -0.942 1.00 0.22 N ATOM 124 CA CYS A 65 -4.441 -7.213 -2.307 1.00 0.22 C ATOM 125 C CYS A 65 -3.098 -7.676 -2.874 1.00 0.19 C ATOM 126 O CYS A 65 -3.015 -8.067 -4.038 1.00 0.34 O ATOM 127 CB CYS A 65 -5.084 -6.185 -3.232 1.00 0.30 C ATOM 128 SG CYS A 65 -3.997 -4.840 -3.733 1.00 0.37 S ATOM 0 H CYS A 65 -3.523 -6.115 -0.742 1.00 0.22 H new ATOM 0 HA CYS A 65 -5.077 -8.096 -2.252 1.00 0.22 H new ATOM 0 HB2 CYS A 65 -5.444 -6.695 -4.125 1.00 0.30 H new ATOM 0 HB3 CYS A 65 -5.956 -5.763 -2.733 1.00 0.30 H new ATOM 133 N GLY A 66 -2.053 -7.630 -2.066 1.00 0.14 N ATOM 134 CA GLY A 66 -0.771 -8.164 -2.490 1.00 0.19 C ATOM 135 C GLY A 66 0.148 -7.129 -3.110 1.00 0.22 C ATOM 136 O GLY A 66 1.363 -7.319 -3.136 1.00 0.43 O ATOM 0 H GLY A 66 -2.065 -7.234 -1.126 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -0.272 -8.611 -1.630 1.00 0.19 H new ATOM 0 HA3 GLY A 66 -0.941 -8.964 -3.211 1.00 0.19 H new ATOM 140 N LYS A 67 -0.412 -6.034 -3.612 1.00 0.18 N ATOM 141 CA LYS A 67 0.399 -5.012 -4.272 1.00 0.22 C ATOM 142 C LYS A 67 1.330 -4.318 -3.285 1.00 0.21 C ATOM 143 O LYS A 67 0.893 -3.800 -2.259 1.00 0.28 O ATOM 144 CB LYS A 67 -0.500 -3.995 -4.964 1.00 0.30 C ATOM 145 CG LYS A 67 -1.313 -4.593 -6.098 1.00 0.42 C ATOM 146 CD LYS A 67 -2.358 -3.620 -6.592 1.00 1.31 C ATOM 147 CE LYS A 67 -1.728 -2.438 -7.311 1.00 1.76 C ATOM 148 NZ LYS A 67 -1.006 -2.851 -8.544 1.00 2.07 N ATOM 0 H LYS A 67 -1.411 -5.830 -3.577 1.00 0.18 H new ATOM 0 HA LYS A 67 1.019 -5.504 -5.021 1.00 0.22 H new ATOM 0 HB2 LYS A 67 -1.177 -3.559 -4.230 1.00 0.30 H new ATOM 0 HB3 LYS A 67 0.113 -3.183 -5.354 1.00 0.30 H new ATOM 0 HG2 LYS A 67 -0.650 -4.867 -6.919 1.00 0.42 H new ATOM 0 HG3 LYS A 67 -1.796 -5.509 -5.759 1.00 0.42 H new ATOM 0 HD2 LYS A 67 -3.044 -4.133 -7.266 1.00 1.31 H new ATOM 0 HD3 LYS A 67 -2.949 -3.261 -5.749 1.00 1.31 H new ATOM 0 HE2 LYS A 67 -2.503 -1.717 -7.570 1.00 1.76 H new ATOM 0 HE3 LYS A 67 -1.035 -1.933 -6.638 1.00 1.76 H new ATOM 0 HZ1 LYS A 67 -0.844 -2.019 -9.146 1.00 2.07 H new ATOM 0 HZ2 LYS A 67 -0.092 -3.275 -8.286 1.00 2.07 H new ATOM 0 HZ3 LYS A 67 -1.577 -3.548 -9.063 1.00 2.07 H new ATOM 162 N ARG A 68 2.613 -4.317 -3.601 1.00 0.30 N ATOM 163 CA ARG A 68 3.622 -3.756 -2.722 1.00 0.34 C ATOM 164 C ARG A 68 4.122 -2.411 -3.245 1.00 0.26 C ATOM 165 O ARG A 68 3.899 -2.065 -4.409 1.00 0.31 O ATOM 166 CB ARG A 68 4.772 -4.745 -2.575 1.00 0.56 C ATOM 167 CG ARG A 68 5.307 -5.222 -3.897 1.00 0.83 C ATOM 168 CD ARG A 68 6.405 -6.259 -3.733 1.00 0.81 C ATOM 169 NE ARG A 68 5.891 -7.511 -3.176 1.00 1.47 N ATOM 170 CZ ARG A 68 6.638 -8.583 -2.933 1.00 2.02 C ATOM 171 NH1 ARG A 68 7.931 -8.575 -3.229 1.00 2.22 N ATOM 172 NH2 ARG A 68 6.084 -9.671 -2.421 1.00 2.91 N ATOM 0 H ARG A 68 2.983 -4.703 -4.470 1.00 0.30 H new ATOM 0 HA ARG A 68 3.178 -3.578 -1.743 1.00 0.34 H new ATOM 0 HB2 ARG A 68 5.578 -4.276 -2.011 1.00 0.56 H new ATOM 0 HB3 ARG A 68 4.434 -5.603 -1.995 1.00 0.56 H new ATOM 0 HG2 ARG A 68 4.493 -5.647 -4.484 1.00 0.83 H new ATOM 0 HG3 ARG A 68 5.694 -4.372 -4.458 1.00 0.83 H new ATOM 0 HD2 ARG A 68 6.868 -6.454 -4.700 1.00 0.81 H new ATOM 0 HD3 ARG A 68 7.184 -5.864 -3.081 1.00 0.81 H new ATOM 0 HE ARG A 68 4.895 -7.564 -2.960 1.00 1.47 H new ATOM 0 HH11 ARG A 68 8.354 -7.745 -3.644 1.00 2.22 H new ATOM 0 HH12 ARG A 68 8.502 -9.399 -3.042 1.00 2.22 H new ATOM 0 HH21 ARG A 68 5.085 -9.686 -2.214 1.00 2.91 H new ATOM 0 HH22 ARG A 68 6.656 -10.495 -2.234 1.00 2.91 H new ATOM 186 N PHE A 69 4.805 -1.668 -2.384 1.00 0.24 N ATOM 187 CA PHE A 69 5.236 -0.310 -2.676 1.00 0.23 C ATOM 188 C PHE A 69 6.577 -0.045 -2.045 1.00 0.26 C ATOM 189 O PHE A 69 6.932 -0.633 -1.030 1.00 0.46 O ATOM 190 CB PHE A 69 4.204 0.702 -2.175 1.00 0.29 C ATOM 191 CG PHE A 69 3.038 0.849 -3.103 1.00 0.32 C ATOM 192 CD1 PHE A 69 1.924 0.042 -2.971 1.00 0.40 C ATOM 193 CD2 PHE A 69 3.064 1.790 -4.116 1.00 0.43 C ATOM 194 CE1 PHE A 69 0.856 0.170 -3.833 1.00 0.48 C ATOM 195 CE2 PHE A 69 2.000 1.924 -4.983 1.00 0.53 C ATOM 196 CZ PHE A 69 0.892 1.115 -4.839 1.00 0.52 C ATOM 0 H PHE A 69 5.077 -1.995 -1.457 1.00 0.24 H new ATOM 0 HA PHE A 69 5.328 -0.200 -3.757 1.00 0.23 H new ATOM 0 HB2 PHE A 69 3.845 0.392 -1.194 1.00 0.29 H new ATOM 0 HB3 PHE A 69 4.685 1.672 -2.047 1.00 0.29 H new ATOM 0 HD1 PHE A 69 1.890 -0.697 -2.184 1.00 0.40 H new ATOM 0 HD2 PHE A 69 3.928 2.428 -4.230 1.00 0.43 H new ATOM 0 HE1 PHE A 69 -0.008 -0.468 -3.722 1.00 0.48 H new ATOM 0 HE2 PHE A 69 2.034 2.660 -5.772 1.00 0.53 H new ATOM 0 HZ PHE A 69 0.054 1.221 -5.512 1.00 0.52 H new ATOM 206 N VAL A 70 7.332 0.813 -2.689 1.00 0.25 N ATOM 207 CA VAL A 70 8.635 1.208 -2.204 1.00 0.31 C ATOM 208 C VAL A 70 8.478 2.202 -1.073 1.00 0.27 C ATOM 209 O VAL A 70 9.231 2.178 -0.102 1.00 0.33 O ATOM 210 CB VAL A 70 9.482 1.876 -3.305 1.00 0.42 C ATOM 211 CG1 VAL A 70 10.961 1.744 -2.994 1.00 0.55 C ATOM 212 CG2 VAL A 70 9.154 1.314 -4.677 1.00 0.71 C ATOM 0 H VAL A 70 7.061 1.258 -3.566 1.00 0.25 H new ATOM 0 HA VAL A 70 9.140 0.302 -1.868 1.00 0.31 H new ATOM 0 HB VAL A 70 9.233 2.937 -3.324 1.00 0.42 H new ATOM 0 HG11 VAL A 70 11.543 2.222 -3.783 1.00 0.55 H new ATOM 0 HG12 VAL A 70 11.177 2.227 -2.041 1.00 0.55 H new ATOM 0 HG13 VAL A 70 11.228 0.689 -2.935 1.00 0.55 H new ATOM 0 HG21 VAL A 70 9.770 1.808 -5.429 1.00 0.71 H new ATOM 0 HG22 VAL A 70 9.356 0.243 -4.689 1.00 0.71 H new ATOM 0 HG23 VAL A 70 8.101 1.488 -4.899 1.00 0.71 H new ATOM 222 N GLN A 71 7.480 3.069 -1.202 1.00 0.22 N ATOM 223 CA GLN A 71 7.340 4.188 -0.326 1.00 0.22 C ATOM 224 C GLN A 71 6.263 3.930 0.713 1.00 0.21 C ATOM 225 O GLN A 71 5.211 3.364 0.409 1.00 0.20 O ATOM 226 CB GLN A 71 6.975 5.395 -1.165 1.00 0.29 C ATOM 227 CG GLN A 71 7.887 5.609 -2.362 1.00 0.48 C ATOM 228 CD GLN A 71 7.936 7.060 -2.785 1.00 1.22 C ATOM 229 OE1 GLN A 71 7.140 7.510 -3.606 1.00 1.90 O ATOM 230 NE2 GLN A 71 8.860 7.811 -2.214 1.00 1.98 N ATOM 0 H GLN A 71 6.757 3.002 -1.918 1.00 0.22 H new ATOM 0 HA GLN A 71 8.276 4.360 0.205 1.00 0.22 H new ATOM 0 HB2 GLN A 71 5.949 5.284 -1.517 1.00 0.29 H new ATOM 0 HB3 GLN A 71 7.002 6.285 -0.536 1.00 0.29 H new ATOM 0 HG2 GLN A 71 8.893 5.269 -2.117 1.00 0.48 H new ATOM 0 HG3 GLN A 71 7.539 5.000 -3.196 1.00 0.48 H new ATOM 0 HE21 GLN A 71 9.503 7.401 -1.537 1.00 1.98 H new ATOM 0 HE22 GLN A 71 8.930 8.801 -2.450 1.00 1.98 H new ATOM 239 N SER A 72 6.530 4.368 1.935 1.00 0.28 N ATOM 240 CA SER A 72 5.584 4.237 3.027 1.00 0.34 C ATOM 241 C SER A 72 4.323 5.038 2.728 1.00 0.28 C ATOM 242 O SER A 72 3.208 4.589 2.998 1.00 0.33 O ATOM 243 CB SER A 72 6.229 4.716 4.330 1.00 0.46 C ATOM 244 OG SER A 72 6.791 6.008 4.170 1.00 1.52 O ATOM 0 H SER A 72 7.406 4.822 2.194 1.00 0.28 H new ATOM 0 HA SER A 72 5.307 3.189 3.137 1.00 0.34 H new ATOM 0 HB2 SER A 72 5.483 4.735 5.124 1.00 0.46 H new ATOM 0 HB3 SER A 72 7.004 4.013 4.637 1.00 0.46 H new ATOM 0 HG SER A 72 7.196 6.295 5.015 1.00 1.52 H new ATOM 250 N SER A 73 4.513 6.216 2.146 1.00 0.25 N ATOM 251 CA SER A 73 3.407 7.080 1.779 1.00 0.29 C ATOM 252 C SER A 73 2.508 6.385 0.763 1.00 0.24 C ATOM 253 O SER A 73 1.300 6.311 0.954 1.00 0.24 O ATOM 254 CB SER A 73 3.939 8.397 1.208 1.00 0.39 C ATOM 255 OG SER A 73 2.896 9.331 0.993 1.00 1.39 O ATOM 0 H SER A 73 5.433 6.594 1.918 1.00 0.25 H new ATOM 0 HA SER A 73 2.818 7.297 2.670 1.00 0.29 H new ATOM 0 HB2 SER A 73 4.673 8.821 1.893 1.00 0.39 H new ATOM 0 HB3 SER A 73 4.455 8.204 0.268 1.00 0.39 H new ATOM 0 HG SER A 73 3.270 10.161 0.630 1.00 1.39 H new ATOM 261 N GLN A 74 3.115 5.817 -0.278 1.00 0.21 N ATOM 262 CA GLN A 74 2.364 5.192 -1.353 1.00 0.22 C ATOM 263 C GLN A 74 1.619 3.998 -0.806 1.00 0.17 C ATOM 264 O GLN A 74 0.484 3.740 -1.174 1.00 0.16 O ATOM 265 CB GLN A 74 3.290 4.734 -2.479 1.00 0.26 C ATOM 266 CG GLN A 74 3.926 5.860 -3.270 1.00 0.95 C ATOM 267 CD GLN A 74 4.870 5.337 -4.334 1.00 1.40 C ATOM 268 OE1 GLN A 74 5.482 4.280 -4.168 1.00 2.23 O ATOM 269 NE2 GLN A 74 5.002 6.070 -5.426 1.00 1.85 N ATOM 0 H GLN A 74 4.128 5.779 -0.395 1.00 0.21 H new ATOM 0 HA GLN A 74 1.666 5.924 -1.758 1.00 0.22 H new ATOM 0 HB2 GLN A 74 4.080 4.115 -2.053 1.00 0.26 H new ATOM 0 HB3 GLN A 74 2.724 4.102 -3.163 1.00 0.26 H new ATOM 0 HG2 GLN A 74 3.146 6.460 -3.739 1.00 0.95 H new ATOM 0 HG3 GLN A 74 4.470 6.518 -2.593 1.00 0.95 H new ATOM 0 HE21 GLN A 74 4.477 6.939 -5.524 1.00 1.85 H new ATOM 0 HE22 GLN A 74 5.629 5.767 -6.171 1.00 1.85 H new ATOM 278 N LEU A 75 2.280 3.284 0.088 1.00 0.19 N ATOM 279 CA LEU A 75 1.694 2.122 0.719 1.00 0.22 C ATOM 280 C LEU A 75 0.466 2.511 1.511 1.00 0.18 C ATOM 281 O LEU A 75 -0.633 2.022 1.261 1.00 0.20 O ATOM 282 CB LEU A 75 2.717 1.460 1.641 1.00 0.36 C ATOM 283 CG LEU A 75 2.172 0.294 2.450 1.00 0.75 C ATOM 284 CD1 LEU A 75 1.718 -0.794 1.513 1.00 0.54 C ATOM 285 CD2 LEU A 75 3.211 -0.230 3.426 1.00 1.87 C ATOM 0 H LEU A 75 3.230 3.494 0.393 1.00 0.19 H new ATOM 0 HA LEU A 75 1.399 1.417 -0.058 1.00 0.22 H new ATOM 0 HB2 LEU A 75 3.556 1.109 1.040 1.00 0.36 H new ATOM 0 HB3 LEU A 75 3.109 2.211 2.327 1.00 0.36 H new ATOM 0 HG LEU A 75 1.321 0.639 3.037 1.00 0.75 H new ATOM 0 HD11 LEU A 75 1.327 -1.632 2.090 1.00 0.54 H new ATOM 0 HD12 LEU A 75 0.937 -0.408 0.858 1.00 0.54 H new ATOM 0 HD13 LEU A 75 2.562 -1.131 0.911 1.00 0.54 H new ATOM 0 HD21 LEU A 75 2.792 -1.063 3.990 1.00 1.87 H new ATOM 0 HD22 LEU A 75 4.089 -0.569 2.876 1.00 1.87 H new ATOM 0 HD23 LEU A 75 3.498 0.566 4.113 1.00 1.87 H new ATOM 297 N ALA A 76 0.671 3.370 2.484 1.00 0.21 N ATOM 298 CA ALA A 76 -0.428 3.894 3.275 1.00 0.23 C ATOM 299 C ALA A 76 -1.491 4.484 2.375 1.00 0.15 C ATOM 300 O ALA A 76 -2.670 4.211 2.564 1.00 0.19 O ATOM 301 CB ALA A 76 0.067 4.921 4.280 1.00 0.34 C ATOM 0 H ALA A 76 1.590 3.724 2.750 1.00 0.21 H new ATOM 0 HA ALA A 76 -0.872 3.070 3.834 1.00 0.23 H new ATOM 0 HB1 ALA A 76 -0.775 5.298 4.860 1.00 0.34 H new ATOM 0 HB2 ALA A 76 0.789 4.455 4.950 1.00 0.34 H new ATOM 0 HB3 ALA A 76 0.543 5.747 3.752 1.00 0.34 H new ATOM 307 N ASN A 77 -1.073 5.242 1.363 1.00 0.14 N ATOM 308 CA ASN A 77 -2.027 5.829 0.433 1.00 0.16 C ATOM 309 C ASN A 77 -2.824 4.720 -0.244 1.00 0.15 C ATOM 310 O ASN A 77 -4.047 4.795 -0.362 1.00 0.21 O ATOM 311 CB ASN A 77 -1.309 6.679 -0.617 1.00 0.23 C ATOM 312 CG ASN A 77 -2.273 7.407 -1.536 1.00 0.57 C ATOM 313 OD1 ASN A 77 -3.381 7.767 -1.141 1.00 1.32 O ATOM 314 ND2 ASN A 77 -1.855 7.633 -2.770 1.00 1.33 N ATOM 0 H ASN A 77 -0.095 5.460 1.170 1.00 0.14 H new ATOM 0 HA ASN A 77 -2.705 6.477 0.987 1.00 0.16 H new ATOM 0 HB2 ASN A 77 -0.671 7.407 -0.116 1.00 0.23 H new ATOM 0 HB3 ASN A 77 -0.657 6.040 -1.213 1.00 0.23 H new ATOM 0 HD21 ASN A 77 -2.459 8.121 -3.431 1.00 1.33 H new ATOM 0 HD22 ASN A 77 -0.929 7.319 -3.060 1.00 1.33 H new ATOM 321 N HIS A 78 -2.117 3.663 -0.625 1.00 0.13 N ATOM 322 CA HIS A 78 -2.713 2.543 -1.322 1.00 0.15 C ATOM 323 C HIS A 78 -3.772 1.861 -0.465 1.00 0.15 C ATOM 324 O HIS A 78 -4.904 1.659 -0.903 1.00 0.22 O ATOM 325 CB HIS A 78 -1.614 1.550 -1.687 1.00 0.20 C ATOM 326 CG HIS A 78 -2.101 0.329 -2.379 1.00 0.26 C ATOM 327 ND1 HIS A 78 -2.284 0.239 -3.739 1.00 0.41 N ATOM 328 CD2 HIS A 78 -2.410 -0.884 -1.872 1.00 0.28 C ATOM 329 CE1 HIS A 78 -2.684 -0.998 -4.018 1.00 0.46 C ATOM 330 NE2 HIS A 78 -2.776 -1.729 -2.916 1.00 0.38 N ATOM 0 H HIS A 78 -1.116 3.564 -0.457 1.00 0.13 H new ATOM 0 HA HIS A 78 -3.203 2.907 -2.225 1.00 0.15 H new ATOM 0 HB2 HIS A 78 -0.886 2.050 -2.326 1.00 0.20 H new ATOM 0 HB3 HIS A 78 -1.091 1.254 -0.778 1.00 0.20 H new ATOM 0 HD1 HIS A 78 -2.139 0.989 -4.415 1.00 0.41 H new ATOM 0 HD2 HIS A 78 -2.378 -1.154 -0.827 1.00 0.28 H new ATOM 0 HE1 HIS A 78 -2.905 -1.360 -5.011 1.00 0.46 H new ATOM 338 N ILE A 79 -3.397 1.489 0.750 1.00 0.18 N ATOM 339 CA ILE A 79 -4.304 0.800 1.641 1.00 0.26 C ATOM 340 C ILE A 79 -5.417 1.732 2.124 1.00 0.27 C ATOM 341 O ILE A 79 -6.551 1.298 2.331 1.00 0.34 O ATOM 342 CB ILE A 79 -3.546 0.177 2.833 1.00 0.48 C ATOM 343 CG1 ILE A 79 -2.757 -1.057 2.388 1.00 0.68 C ATOM 344 CG2 ILE A 79 -4.503 -0.208 3.937 1.00 0.49 C ATOM 345 CD1 ILE A 79 -1.583 -0.767 1.491 1.00 0.70 C ATOM 0 H ILE A 79 -2.468 1.655 1.137 1.00 0.18 H new ATOM 0 HA ILE A 79 -4.769 -0.011 1.080 1.00 0.26 H new ATOM 0 HB ILE A 79 -2.851 0.927 3.212 1.00 0.48 H new ATOM 0 HG12 ILE A 79 -2.398 -1.580 3.274 1.00 0.68 H new ATOM 0 HG13 ILE A 79 -3.434 -1.736 1.869 1.00 0.68 H new ATOM 0 HG21 ILE A 79 -3.946 -0.645 4.766 1.00 0.49 H new ATOM 0 HG22 ILE A 79 -5.034 0.679 4.284 1.00 0.49 H new ATOM 0 HG23 ILE A 79 -5.221 -0.936 3.559 1.00 0.49 H new ATOM 0 HD11 ILE A 79 -1.086 -1.701 1.228 1.00 0.70 H new ATOM 0 HD12 ILE A 79 -1.931 -0.274 0.584 1.00 0.70 H new ATOM 0 HD13 ILE A 79 -0.880 -0.116 2.011 1.00 0.70 H new ATOM 357 N ARG A 80 -5.110 3.017 2.286 1.00 0.28 N ATOM 358 CA ARG A 80 -6.123 3.993 2.615 1.00 0.38 C ATOM 359 C ARG A 80 -7.173 4.090 1.510 1.00 0.43 C ATOM 360 O ARG A 80 -8.317 4.474 1.755 1.00 0.58 O ATOM 361 CB ARG A 80 -5.466 5.339 2.847 1.00 0.47 C ATOM 362 CG ARG A 80 -4.856 5.480 4.229 1.00 0.74 C ATOM 363 CD ARG A 80 -4.363 6.893 4.471 1.00 1.32 C ATOM 364 NE ARG A 80 -3.818 7.059 5.819 1.00 2.27 N ATOM 365 CZ ARG A 80 -3.767 8.224 6.465 1.00 3.19 C ATOM 366 NH1 ARG A 80 -4.173 9.340 5.873 1.00 3.47 N ATOM 367 NH2 ARG A 80 -3.293 8.272 7.702 1.00 4.21 N ATOM 0 H ARG A 80 -4.168 3.397 2.193 1.00 0.28 H new ATOM 0 HA ARG A 80 -6.633 3.678 3.525 1.00 0.38 H new ATOM 0 HB2 ARG A 80 -4.689 5.490 2.098 1.00 0.47 H new ATOM 0 HB3 ARG A 80 -6.206 6.126 2.702 1.00 0.47 H new ATOM 0 HG2 ARG A 80 -5.596 5.216 4.984 1.00 0.74 H new ATOM 0 HG3 ARG A 80 -4.028 4.780 4.337 1.00 0.74 H new ATOM 0 HD2 ARG A 80 -3.596 7.140 3.737 1.00 1.32 H new ATOM 0 HD3 ARG A 80 -5.184 7.594 4.323 1.00 1.32 H new ATOM 0 HE ARG A 80 -3.455 6.232 6.293 1.00 2.27 H new ATOM 0 HH11 ARG A 80 -4.527 9.310 4.917 1.00 3.47 H new ATOM 0 HH12 ARG A 80 -4.131 10.227 6.374 1.00 3.47 H new ATOM 0 HH21 ARG A 80 -2.968 7.419 8.157 1.00 4.21 H new ATOM 0 HH22 ARG A 80 -3.253 9.162 8.199 1.00 4.21 H new ATOM 381 N HIS A 81 -6.777 3.718 0.300 1.00 0.41 N ATOM 382 CA HIS A 81 -7.674 3.722 -0.851 1.00 0.53 C ATOM 383 C HIS A 81 -8.500 2.436 -0.888 1.00 0.51 C ATOM 384 O HIS A 81 -9.390 2.273 -1.724 1.00 0.64 O ATOM 385 CB HIS A 81 -6.851 3.862 -2.139 1.00 0.65 C ATOM 386 CG HIS A 81 -7.660 4.172 -3.365 1.00 1.29 C ATOM 387 ND1 HIS A 81 -8.066 3.213 -4.273 1.00 2.21 N ATOM 388 CD2 HIS A 81 -8.124 5.351 -3.837 1.00 1.98 C ATOM 389 CE1 HIS A 81 -8.743 3.793 -5.244 1.00 2.90 C ATOM 390 NE2 HIS A 81 -8.790 5.089 -5.006 1.00 2.72 N ATOM 0 H HIS A 81 -5.829 3.406 0.088 1.00 0.41 H new ATOM 0 HA HIS A 81 -8.359 4.566 -0.767 1.00 0.53 H new ATOM 0 HB2 HIS A 81 -6.111 4.650 -1.998 1.00 0.65 H new ATOM 0 HB3 HIS A 81 -6.302 2.936 -2.306 1.00 0.65 H new ATOM 0 HD2 HIS A 81 -7.994 6.320 -3.378 1.00 1.98 H new ATOM 0 HE1 HIS A 81 -9.185 3.291 -6.092 1.00 2.90 H new ATOM 0 HE2 HIS A 81 -9.248 5.784 -5.596 1.00 2.72 H new ATOM 399 N HIS A 82 -8.210 1.526 0.032 1.00 0.45 N ATOM 400 CA HIS A 82 -8.906 0.249 0.089 1.00 0.51 C ATOM 401 C HIS A 82 -10.202 0.354 0.871 1.00 0.76 C ATOM 402 O HIS A 82 -10.303 -0.127 1.999 1.00 0.92 O ATOM 403 CB HIS A 82 -8.017 -0.831 0.697 1.00 0.46 C ATOM 404 CG HIS A 82 -7.308 -1.651 -0.324 1.00 0.37 C ATOM 405 ND1 HIS A 82 -7.822 -2.807 -0.874 1.00 0.71 N ATOM 406 CD2 HIS A 82 -6.111 -1.454 -0.919 1.00 0.71 C ATOM 407 CE1 HIS A 82 -6.938 -3.266 -1.769 1.00 0.51 C ATOM 408 NE2 HIS A 82 -5.891 -2.472 -1.833 1.00 0.61 N ATOM 0 H HIS A 82 -7.496 1.649 0.750 1.00 0.45 H new ATOM 0 HA HIS A 82 -9.148 -0.031 -0.936 1.00 0.51 H new ATOM 0 HB2 HIS A 82 -7.282 -0.362 1.351 1.00 0.46 H new ATOM 0 HB3 HIS A 82 -8.626 -1.486 1.320 1.00 0.46 H new ATOM 0 HD1 HIS A 82 -8.717 -3.236 -0.640 1.00 0.71 H new ATOM 0 HD2 HIS A 82 -5.436 -0.636 -0.715 1.00 0.71 H new ATOM 0 HE1 HIS A 82 -7.067 -4.163 -2.356 1.00 0.51 H new ATOM 416 N ASP A 83 -11.181 1.007 0.274 1.00 1.24 N ATOM 417 CA ASP A 83 -12.524 1.035 0.830 1.00 1.60 C ATOM 418 C ASP A 83 -13.270 -0.236 0.447 1.00 1.90 C ATOM 419 O ASP A 83 -13.381 -1.138 1.296 1.00 2.37 O ATOM 420 CB ASP A 83 -13.290 2.263 0.337 1.00 2.37 C ATOM 421 CG ASP A 83 -14.757 2.225 0.719 1.00 2.92 C ATOM 422 OD1 ASP A 83 -15.070 2.269 1.929 1.00 3.31 O ATOM 423 OD2 ASP A 83 -15.609 2.169 -0.191 1.00 3.43 O ATOM 424 OXT ASP A 83 -13.704 -0.343 -0.719 1.00 2.40 O ATOM 0 H ASP A 83 -11.073 1.526 -0.597 1.00 1.24 H new ATOM 0 HA ASP A 83 -12.448 1.093 1.916 1.00 1.60 H new ATOM 0 HB2 ASP A 83 -12.833 3.162 0.751 1.00 2.37 H new ATOM 0 HB3 ASP A 83 -13.202 2.331 -0.747 1.00 2.37 H new TER 429 ASP A 83 HETATM 430 ZN ZN A 101 -4.049 -3.156 -2.167 1.00 0.41 ZN