USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 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 13 CYS SG : rot -40:sc= -0.271 USER MOD Set 1.2: A 16 CYS SG : rot -49:sc= -0.471 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -0.753 K(o=-8.6,f=-16!) USER MOD Set 1.4: A 33 HIS :FLIP no HD1:sc= -7.15! C(o=-9.2!,f=-8.6!) USER MOD Single : A 9 LYS NZ :NH3+ 152:sc= -0.159 (180deg=-0.748) USER MOD Single : A 11 TYR OH : rot 180:sc= -0.0484 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -123:sc= 0.0708 (180deg=-0.142) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.0356 USER MOD Single : A 25 GLN : amide:sc= -0.351 K(o=-0.35,f=-1.1) USER MOD Single : A 34 THR OG1 : rot -47:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 83 N LYS A 9 -12.947 2.091 7.484 1.00 0.00 N ATOM 84 CA LYS A 9 -11.663 2.665 7.098 1.00 0.00 C ATOM 85 C LYS A 9 -11.858 3.857 6.167 1.00 0.00 C ATOM 86 O LYS A 9 -12.013 3.710 4.955 1.00 0.00 O ATOM 87 CB LYS A 9 -10.793 1.607 6.415 1.00 0.00 C ATOM 88 CG LYS A 9 -10.390 0.466 7.332 1.00 0.00 C ATOM 89 CD LYS A 9 -9.544 -0.564 6.602 1.00 0.00 C ATOM 90 CE LYS A 9 -9.687 -1.945 7.224 1.00 0.00 C ATOM 91 NZ LYS A 9 -11.086 -2.448 7.140 1.00 0.00 N ATOM 0 HA LYS A 9 -11.161 3.011 8.002 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.334 1.201 5.560 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.894 2.084 6.026 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.832 0.860 8.181 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.283 -0.013 7.732 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.841 -0.603 5.554 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.498 -0.260 6.626 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.019 -2.642 6.718 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.377 -1.907 8.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.080 -3.488 7.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.621 -2.125 7.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.535 -2.083 6.276 1.00 0.00 H new ATOM 105 N PRO A 10 -11.850 5.067 6.745 1.00 0.00 N ATOM 106 CA PRO A 10 -12.023 6.309 5.984 1.00 0.00 C ATOM 107 C PRO A 10 -10.822 6.616 5.096 1.00 0.00 C ATOM 108 O PRO A 10 -10.977 7.054 3.956 1.00 0.00 O ATOM 109 CB PRO A 10 -12.170 7.374 7.073 1.00 0.00 C ATOM 110 CG PRO A 10 -11.467 6.806 8.257 1.00 0.00 C ATOM 111 CD PRO A 10 -11.671 5.318 8.185 1.00 0.00 C ATOM 0 HA PRO A 10 -12.873 6.256 5.304 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.724 8.320 6.764 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.219 7.573 7.293 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.406 7.056 8.238 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.873 7.211 9.184 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.814 4.775 8.584 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.543 5.004 8.759 1.00 0.00 H new ATOM 119 N TYR A 11 -9.626 6.385 5.626 1.00 0.00 N ATOM 120 CA TYR A 11 -8.399 6.639 4.881 1.00 0.00 C ATOM 121 C TYR A 11 -8.212 5.610 3.770 1.00 0.00 C ATOM 122 O TYR A 11 -7.776 4.486 4.016 1.00 0.00 O ATOM 123 CB TYR A 11 -7.193 6.614 5.822 1.00 0.00 C ATOM 124 CG TYR A 11 -7.373 7.462 7.061 1.00 0.00 C ATOM 125 CD1 TYR A 11 -8.027 6.960 8.180 1.00 0.00 C ATOM 126 CD2 TYR A 11 -6.892 8.764 7.112 1.00 0.00 C ATOM 127 CE1 TYR A 11 -8.196 7.731 9.314 1.00 0.00 C ATOM 128 CE2 TYR A 11 -7.054 9.541 8.243 1.00 0.00 C ATOM 129 CZ TYR A 11 -7.707 9.021 9.341 1.00 0.00 C ATOM 130 OH TYR A 11 -7.872 9.793 10.468 1.00 0.00 O ATOM 0 H TYR A 11 -9.480 6.022 6.568 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.478 7.627 4.427 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.998 5.584 6.122 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.313 6.960 5.280 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.410 5.950 8.163 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.383 9.176 6.253 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.708 7.326 10.174 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.671 10.551 8.267 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.469 10.674 10.323 1.00 0.00 H new ATOM 140 N VAL A 12 -8.546 6.005 2.545 1.00 0.00 N ATOM 141 CA VAL A 12 -8.415 5.119 1.395 1.00 0.00 C ATOM 142 C VAL A 12 -7.342 5.622 0.435 1.00 0.00 C ATOM 143 O VAL A 12 -7.382 6.768 -0.015 1.00 0.00 O ATOM 144 CB VAL A 12 -9.747 4.986 0.634 1.00 0.00 C ATOM 145 CG1 VAL A 12 -9.584 4.075 -0.573 1.00 0.00 C ATOM 146 CG2 VAL A 12 -10.839 4.469 1.559 1.00 0.00 C ATOM 0 H VAL A 12 -8.909 6.932 2.324 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.126 4.141 1.780 1.00 0.00 H new ATOM 0 HB VAL A 12 -10.042 5.973 0.277 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.536 3.993 -1.098 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.833 4.492 -1.245 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.266 3.086 -0.242 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -11.774 4.381 1.005 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -10.554 3.491 1.948 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.973 5.164 2.388 1.00 0.00 H new ATOM 156 N CYS A 13 -6.383 4.757 0.123 1.00 0.00 N ATOM 157 CA CYS A 13 -5.298 5.111 -0.784 1.00 0.00 C ATOM 158 C CYS A 13 -5.841 5.500 -2.156 1.00 0.00 C ATOM 159 O CYS A 13 -6.745 4.852 -2.683 1.00 0.00 O ATOM 160 CB CYS A 13 -4.319 3.943 -0.923 1.00 0.00 C ATOM 161 SG CYS A 13 -2.629 4.441 -1.385 1.00 0.00 S ATOM 0 H CYS A 13 -6.335 3.805 0.485 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.772 5.969 -0.364 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.281 3.400 0.022 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.700 3.251 -1.673 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.683 5.390 -2.271 1.00 0.00 H new ATOM 166 N ASN A 14 -5.283 6.561 -2.729 1.00 0.00 N ATOM 167 CA ASN A 14 -5.711 7.036 -4.040 1.00 0.00 C ATOM 168 C ASN A 14 -4.811 6.482 -5.140 1.00 0.00 C ATOM 169 O ASN A 14 -4.848 6.948 -6.278 1.00 0.00 O ATOM 170 CB ASN A 14 -5.700 8.566 -4.079 1.00 0.00 C ATOM 171 CG ASN A 14 -6.851 9.172 -3.300 1.00 0.00 C ATOM 172 OD1 ASN A 14 -6.782 9.317 -2.080 1.00 0.00 O ATOM 173 ND2 ASN A 14 -7.919 9.530 -4.005 1.00 0.00 N ATOM 0 H ASN A 14 -4.533 7.108 -2.306 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.727 6.681 -4.214 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.757 8.930 -3.671 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.750 8.901 -5.115 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.725 9.943 -3.536 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -7.933 9.391 -5.015 1.00 0.00 H new ATOM 180 N GLU A 15 -4.005 5.484 -4.791 1.00 0.00 N ATOM 181 CA GLU A 15 -3.096 4.866 -5.750 1.00 0.00 C ATOM 182 C GLU A 15 -3.523 3.434 -6.059 1.00 0.00 C ATOM 183 O GLU A 15 -3.588 3.031 -7.221 1.00 0.00 O ATOM 184 CB GLU A 15 -1.665 4.878 -5.210 1.00 0.00 C ATOM 185 CG GLU A 15 -0.938 6.192 -5.443 1.00 0.00 C ATOM 186 CD GLU A 15 -0.721 6.486 -6.915 1.00 0.00 C ATOM 187 OE1 GLU A 15 -0.479 5.529 -7.681 1.00 0.00 O ATOM 188 OE2 GLU A 15 -0.792 7.671 -7.301 1.00 0.00 O ATOM 0 H GLU A 15 -3.963 5.087 -3.853 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.133 5.445 -6.673 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.687 4.669 -4.140 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.101 4.072 -5.680 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.510 7.004 -4.995 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.026 6.164 -4.936 1.00 0.00 H new ATOM 195 N CYS A 16 -3.811 2.669 -5.011 1.00 0.00 N ATOM 196 CA CYS A 16 -4.230 1.282 -5.169 1.00 0.00 C ATOM 197 C CYS A 16 -5.661 1.086 -4.674 1.00 0.00 C ATOM 198 O CYS A 16 -6.411 0.277 -5.217 1.00 0.00 O ATOM 199 CB CYS A 16 -3.284 0.352 -4.407 1.00 0.00 C ATOM 200 SG CYS A 16 -3.198 0.682 -2.617 1.00 0.00 S ATOM 0 H CYS A 16 -3.762 2.987 -4.043 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.194 1.036 -6.230 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.603 -0.679 -4.561 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.284 0.442 -4.831 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.009 1.953 -2.419 1.00 0.00 H new ATOM 205 N GLY A 17 -6.031 1.835 -3.639 1.00 0.00 N ATOM 206 CA GLY A 17 -7.369 1.729 -3.088 1.00 0.00 C ATOM 207 C GLY A 17 -7.394 1.001 -1.759 1.00 0.00 C ATOM 208 O GLY A 17 -8.421 0.449 -1.363 1.00 0.00 O ATOM 0 H GLY A 17 -5.428 2.513 -3.173 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.785 2.728 -2.959 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.010 1.206 -3.797 1.00 0.00 H new ATOM 212 N LYS A 18 -6.259 0.998 -1.068 1.00 0.00 N ATOM 213 CA LYS A 18 -6.153 0.332 0.225 1.00 0.00 C ATOM 214 C LYS A 18 -6.676 1.228 1.343 1.00 0.00 C ATOM 215 O LYS A 18 -6.232 2.365 1.499 1.00 0.00 O ATOM 216 CB LYS A 18 -4.699 -0.055 0.505 1.00 0.00 C ATOM 217 CG LYS A 18 -4.554 -1.251 1.429 1.00 0.00 C ATOM 218 CD LYS A 18 -3.287 -2.035 1.133 1.00 0.00 C ATOM 219 CE LYS A 18 -3.115 -3.201 2.095 1.00 0.00 C ATOM 220 NZ LYS A 18 -2.856 -2.737 3.487 1.00 0.00 N ATOM 0 H LYS A 18 -5.400 1.449 -1.382 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.763 -0.571 0.192 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.202 -0.275 -0.440 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.183 0.798 0.946 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.539 -0.912 2.465 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.420 -1.903 1.320 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.320 -2.408 0.109 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.424 -1.373 1.204 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.012 -3.820 2.079 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.288 -3.828 1.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.959 -3.140 3.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.796 -1.699 3.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.631 -3.048 4.106 1.00 0.00 H new ATOM 234 N ALA A 19 -7.620 0.707 2.120 1.00 0.00 N ATOM 235 CA ALA A 19 -8.200 1.458 3.226 1.00 0.00 C ATOM 236 C ALA A 19 -7.466 1.169 4.532 1.00 0.00 C ATOM 237 O ALA A 19 -7.042 0.040 4.779 1.00 0.00 O ATOM 238 CB ALA A 19 -9.679 1.134 3.367 1.00 0.00 C ATOM 0 H ALA A 19 -7.999 -0.233 2.004 1.00 0.00 H new ATOM 0 HA ALA A 19 -8.092 2.520 3.006 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.098 1.702 4.197 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.199 1.399 2.446 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.801 0.068 3.559 1.00 0.00 H new ATOM 244 N PHE A 20 -7.320 2.195 5.363 1.00 0.00 N ATOM 245 CA PHE A 20 -6.636 2.050 6.643 1.00 0.00 C ATOM 246 C PHE A 20 -7.422 2.731 7.760 1.00 0.00 C ATOM 247 O PHE A 20 -7.576 3.951 7.770 1.00 0.00 O ATOM 248 CB PHE A 20 -5.227 2.641 6.562 1.00 0.00 C ATOM 249 CG PHE A 20 -4.421 2.114 5.410 1.00 0.00 C ATOM 250 CD1 PHE A 20 -4.654 2.563 4.120 1.00 0.00 C ATOM 251 CD2 PHE A 20 -3.430 1.167 5.616 1.00 0.00 C ATOM 252 CE1 PHE A 20 -3.913 2.080 3.058 1.00 0.00 C ATOM 253 CE2 PHE A 20 -2.686 0.681 4.558 1.00 0.00 C ATOM 254 CZ PHE A 20 -2.929 1.137 3.277 1.00 0.00 C ATOM 0 H PHE A 20 -7.666 3.136 5.174 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.564 0.986 6.870 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.301 3.725 6.477 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -4.699 2.429 7.492 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.424 3.299 3.942 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.237 0.805 6.615 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.104 2.440 2.058 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.915 -0.055 4.732 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.350 0.756 2.448 1.00 0.00 H new ATOM 264 N GLY A 21 -7.917 1.931 8.699 1.00 0.00 N ATOM 265 CA GLY A 21 -8.682 2.473 9.807 1.00 0.00 C ATOM 266 C GLY A 21 -7.999 3.660 10.457 1.00 0.00 C ATOM 267 O GLY A 21 -8.643 4.459 11.139 1.00 0.00 O ATOM 0 H GLY A 21 -7.802 0.918 8.712 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.667 2.775 9.451 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.837 1.694 10.553 1.00 0.00 H new ATOM 271 N LEU A 22 -6.693 3.777 10.247 1.00 0.00 N ATOM 272 CA LEU A 22 -5.922 4.876 10.818 1.00 0.00 C ATOM 273 C LEU A 22 -5.324 5.751 9.721 1.00 0.00 C ATOM 274 O LEU A 22 -5.162 5.313 8.582 1.00 0.00 O ATOM 275 CB LEU A 22 -4.808 4.331 11.715 1.00 0.00 C ATOM 276 CG LEU A 22 -5.160 4.159 13.193 1.00 0.00 C ATOM 277 CD1 LEU A 22 -3.992 3.550 13.952 1.00 0.00 C ATOM 278 CD2 LEU A 22 -5.559 5.494 13.805 1.00 0.00 C ATOM 0 H LEU A 22 -6.145 3.125 9.686 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.597 5.488 11.417 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.493 3.364 11.322 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.950 5.000 11.642 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.009 3.480 13.268 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.261 3.435 15.002 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.753 2.574 13.530 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.124 4.204 13.869 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.806 5.353 14.857 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.730 6.196 13.718 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.427 5.891 13.279 1.00 0.00 H new ATOM 290 N LYS A 23 -4.996 6.990 10.072 1.00 0.00 N ATOM 291 CA LYS A 23 -4.413 7.926 9.119 1.00 0.00 C ATOM 292 C LYS A 23 -2.963 7.563 8.817 1.00 0.00 C ATOM 293 O LYS A 23 -2.621 7.223 7.684 1.00 0.00 O ATOM 294 CB LYS A 23 -4.490 9.354 9.664 1.00 0.00 C ATOM 295 CG LYS A 23 -4.223 10.421 8.616 1.00 0.00 C ATOM 296 CD LYS A 23 -4.640 11.798 9.103 1.00 0.00 C ATOM 297 CE LYS A 23 -4.610 12.820 7.977 1.00 0.00 C ATOM 298 NZ LYS A 23 -5.594 13.916 8.197 1.00 0.00 N ATOM 0 H LYS A 23 -5.124 7.369 11.010 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.984 7.866 8.193 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.479 9.517 10.093 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.769 9.464 10.474 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.162 10.429 8.365 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.765 10.178 7.702 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.644 11.748 9.523 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.975 12.119 9.905 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.608 13.242 7.896 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.824 12.324 7.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.543 14.592 7.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.553 13.516 8.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.374 14.406 9.088 1.00 0.00 H new ATOM 312 N SER A 24 -2.115 7.636 9.837 1.00 0.00 N ATOM 313 CA SER A 24 -0.700 7.317 9.680 1.00 0.00 C ATOM 314 C SER A 24 -0.521 6.004 8.923 1.00 0.00 C ATOM 315 O SER A 24 0.353 5.886 8.065 1.00 0.00 O ATOM 316 CB SER A 24 -0.021 7.227 11.048 1.00 0.00 C ATOM 317 OG SER A 24 -0.369 6.024 11.712 1.00 0.00 O ATOM 0 H SER A 24 -2.382 7.913 10.781 1.00 0.00 H new ATOM 0 HA SER A 24 -0.234 8.116 9.103 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.061 7.278 10.925 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.313 8.081 11.659 1.00 0.00 H new ATOM 0 HG SER A 24 0.079 5.990 12.583 1.00 0.00 H new ATOM 323 N GLN A 25 -1.354 5.022 9.249 1.00 0.00 N ATOM 324 CA GLN A 25 -1.287 3.718 8.600 1.00 0.00 C ATOM 325 C GLN A 25 -1.258 3.865 7.083 1.00 0.00 C ATOM 326 O GLN A 25 -0.543 3.138 6.391 1.00 0.00 O ATOM 327 CB GLN A 25 -2.479 2.855 9.018 1.00 0.00 C ATOM 328 CG GLN A 25 -2.436 2.421 10.474 1.00 0.00 C ATOM 329 CD GLN A 25 -1.146 1.709 10.833 1.00 0.00 C ATOM 330 OE1 GLN A 25 -0.519 1.072 9.986 1.00 0.00 O ATOM 331 NE2 GLN A 25 -0.743 1.814 12.094 1.00 0.00 N ATOM 0 H GLN A 25 -2.083 5.104 9.958 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.365 3.230 8.917 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.399 3.411 8.841 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.515 1.969 8.384 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.554 3.296 11.114 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.279 1.761 10.678 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.294 2.352 12.762 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.118 1.356 12.394 1.00 0.00 H new ATOM 340 N LEU A 26 -2.040 4.809 6.570 1.00 0.00 N ATOM 341 CA LEU A 26 -2.104 5.052 5.133 1.00 0.00 C ATOM 342 C LEU A 26 -0.901 5.863 4.663 1.00 0.00 C ATOM 343 O LEU A 26 -0.295 5.554 3.636 1.00 0.00 O ATOM 344 CB LEU A 26 -3.398 5.786 4.777 1.00 0.00 C ATOM 345 CG LEU A 26 -3.502 6.308 3.344 1.00 0.00 C ATOM 346 CD1 LEU A 26 -3.604 5.152 2.361 1.00 0.00 C ATOM 347 CD2 LEU A 26 -4.697 7.239 3.200 1.00 0.00 C ATOM 0 H LEU A 26 -2.638 5.418 7.128 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.089 4.087 4.626 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.236 5.113 4.959 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.513 6.629 5.458 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.598 6.873 3.117 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.677 5.543 1.346 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.717 4.524 2.445 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.491 4.560 2.587 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.755 7.601 2.173 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.611 6.699 3.446 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.582 8.086 3.877 1.00 0.00 H new ATOM 359 N ILE A 27 -0.559 6.898 5.422 1.00 0.00 N ATOM 360 CA ILE A 27 0.574 7.751 5.085 1.00 0.00 C ATOM 361 C ILE A 27 1.831 6.923 4.838 1.00 0.00 C ATOM 362 O ILE A 27 2.581 7.181 3.897 1.00 0.00 O ATOM 363 CB ILE A 27 0.859 8.776 6.199 1.00 0.00 C ATOM 364 CG1 ILE A 27 -0.420 9.533 6.563 1.00 0.00 C ATOM 365 CG2 ILE A 27 1.948 9.744 5.762 1.00 0.00 C ATOM 366 CD1 ILE A 27 -0.206 10.617 7.597 1.00 0.00 C ATOM 0 H ILE A 27 -1.050 7.166 6.275 1.00 0.00 H new ATOM 0 HA ILE A 27 0.307 8.284 4.172 1.00 0.00 H new ATOM 0 HB ILE A 27 1.208 8.243 7.083 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.838 9.980 5.661 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.158 8.824 6.939 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.138 10.462 6.560 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.862 9.190 5.547 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.625 10.274 4.866 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.154 11.112 7.807 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.183 10.174 8.514 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.508 11.347 7.216 1.00 0.00 H new ATOM 378 N ILE A 28 2.053 5.927 5.690 1.00 0.00 N ATOM 379 CA ILE A 28 3.217 5.059 5.562 1.00 0.00 C ATOM 380 C ILE A 28 3.095 4.152 4.343 1.00 0.00 C ATOM 381 O ILE A 28 4.095 3.802 3.713 1.00 0.00 O ATOM 382 CB ILE A 28 3.411 4.190 6.818 1.00 0.00 C ATOM 383 CG1 ILE A 28 3.522 5.072 8.064 1.00 0.00 C ATOM 384 CG2 ILE A 28 4.647 3.314 6.671 1.00 0.00 C ATOM 385 CD1 ILE A 28 3.022 4.402 9.325 1.00 0.00 C ATOM 0 H ILE A 28 1.443 5.702 6.475 1.00 0.00 H new ATOM 0 HA ILE A 28 4.084 5.709 5.442 1.00 0.00 H new ATOM 0 HB ILE A 28 2.542 3.542 6.931 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.564 5.360 8.204 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.957 5.990 7.901 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.770 2.706 7.567 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.531 2.664 5.804 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.526 3.944 6.537 1.00 0.00 H new ATOM 0 HD11 ILE A 28 3.131 5.085 10.168 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.971 4.139 9.205 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.603 3.499 9.512 1.00 0.00 H new ATOM 397 N HIS A 29 1.864 3.774 4.014 1.00 0.00 N ATOM 398 CA HIS A 29 1.611 2.909 2.867 1.00 0.00 C ATOM 399 C HIS A 29 1.831 3.662 1.559 1.00 0.00 C ATOM 400 O HIS A 29 2.546 3.191 0.674 1.00 0.00 O ATOM 401 CB HIS A 29 0.184 2.361 2.920 1.00 0.00 C ATOM 402 CG HIS A 29 -0.231 1.649 1.670 1.00 0.00 C ATOM 403 ND1 HIS A 29 0.132 0.348 1.389 1.00 0.00 N ATOM 404 CD2 HIS A 29 -0.983 2.062 0.624 1.00 0.00 C ATOM 405 CE1 HIS A 29 -0.378 -0.007 0.223 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.060 1.015 -0.262 1.00 0.00 N ATOM 0 H HIS A 29 1.026 4.053 4.525 1.00 0.00 H new ATOM 0 HA HIS A 29 2.314 2.077 2.909 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.098 1.677 3.764 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.506 3.184 3.105 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.438 3.034 0.507 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.258 -0.969 -0.253 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -1.562 1.025 -1.150 1.00 0.00 H new ATOM 414 N GLU A 30 1.212 4.832 1.444 1.00 0.00 N ATOM 415 CA GLU A 30 1.340 5.649 0.242 1.00 0.00 C ATOM 416 C GLU A 30 2.807 5.839 -0.133 1.00 0.00 C ATOM 417 O GLU A 30 3.126 6.210 -1.262 1.00 0.00 O ATOM 418 CB GLU A 30 0.675 7.011 0.451 1.00 0.00 C ATOM 419 CG GLU A 30 -0.783 6.919 0.872 1.00 0.00 C ATOM 420 CD GLU A 30 -1.290 8.201 1.503 1.00 0.00 C ATOM 421 OE1 GLU A 30 -0.458 8.984 2.007 1.00 0.00 O ATOM 422 OE2 GLU A 30 -2.519 8.420 1.493 1.00 0.00 O ATOM 0 H GLU A 30 0.617 5.236 2.167 1.00 0.00 H new ATOM 0 HA GLU A 30 0.839 5.129 -0.575 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.229 7.564 1.210 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.742 7.584 -0.474 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.394 6.680 0.002 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.902 6.098 1.580 1.00 0.00 H new ATOM 429 N ARG A 31 3.694 5.582 0.823 1.00 0.00 N ATOM 430 CA ARG A 31 5.126 5.726 0.594 1.00 0.00 C ATOM 431 C ARG A 31 5.594 4.803 -0.527 1.00 0.00 C ATOM 432 O ARG A 31 6.552 5.109 -1.238 1.00 0.00 O ATOM 433 CB ARG A 31 5.902 5.421 1.877 1.00 0.00 C ATOM 434 CG ARG A 31 5.583 6.369 3.022 1.00 0.00 C ATOM 435 CD ARG A 31 6.245 5.922 4.316 1.00 0.00 C ATOM 436 NE ARG A 31 7.699 6.043 4.257 1.00 0.00 N ATOM 437 CZ ARG A 31 8.355 7.163 4.542 1.00 0.00 C ATOM 438 NH1 ARG A 31 7.690 8.251 4.904 1.00 0.00 N ATOM 439 NH2 ARG A 31 9.679 7.195 4.465 1.00 0.00 N ATOM 0 H ARG A 31 3.446 5.273 1.763 1.00 0.00 H new ATOM 0 HA ARG A 31 5.319 6.757 0.296 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.683 4.400 2.190 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.970 5.467 1.665 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.920 7.374 2.768 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.503 6.421 3.163 1.00 0.00 H new ATOM 0 HD2 ARG A 31 5.865 6.521 5.143 1.00 0.00 H new ATOM 0 HD3 ARG A 31 5.976 4.886 4.522 1.00 0.00 H new ATOM 0 HE ARG A 31 8.240 5.223 3.982 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.672 8.230 4.964 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.196 9.109 5.122 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.194 6.360 4.187 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.182 8.055 4.684 1.00 0.00 H new ATOM 453 N ILE A 32 4.911 3.673 -0.679 1.00 0.00 N ATOM 454 CA ILE A 32 5.256 2.706 -1.714 1.00 0.00 C ATOM 455 C ILE A 32 5.096 3.310 -3.106 1.00 0.00 C ATOM 456 O ILE A 32 5.766 2.899 -4.053 1.00 0.00 O ATOM 457 CB ILE A 32 4.387 1.439 -1.613 1.00 0.00 C ATOM 458 CG1 ILE A 32 2.963 1.732 -2.090 1.00 0.00 C ATOM 459 CG2 ILE A 32 4.376 0.917 -0.185 1.00 0.00 C ATOM 460 CD1 ILE A 32 2.109 0.492 -2.240 1.00 0.00 C ATOM 0 H ILE A 32 4.116 3.405 -0.099 1.00 0.00 H new ATOM 0 HA ILE A 32 6.300 2.434 -1.556 1.00 0.00 H new ATOM 0 HB ILE A 32 4.815 0.670 -2.257 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.484 2.410 -1.384 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.009 2.250 -3.048 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.757 0.021 -0.130 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.394 0.675 0.122 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.969 1.680 0.478 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.113 0.775 -2.581 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.565 -0.178 -2.969 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.032 -0.016 -1.278 1.00 0.00 H new ATOM 472 N HIS A 33 4.204 4.289 -3.221 1.00 0.00 N ATOM 473 CA HIS A 33 3.957 4.952 -4.497 1.00 0.00 C ATOM 474 C HIS A 33 4.888 6.147 -4.677 1.00 0.00 C ATOM 475 O HIS A 33 5.442 6.359 -5.756 1.00 0.00 O ATOM 476 CB HIS A 33 2.500 5.407 -4.585 1.00 0.00 C ATOM 477 CG HIS A 33 1.513 4.310 -4.327 1.00 0.00 C ATOM 478 ND1 HIS A 33 0.537 4.199 -3.397 1.00 0.00 N flip ATOM 479 CD2 HIS A 33 1.462 3.153 -5.075 1.00 0.00 C flip ATOM 480 CE1 HIS A 33 -0.081 2.989 -3.598 1.00 0.00 C flip ATOM 481 NE2 HIS A 33 0.496 2.378 -4.617 1.00 0.00 N flip ATOM 0 H HIS A 33 3.641 4.641 -2.447 1.00 0.00 H new ATOM 0 HA HIS A 33 4.155 4.237 -5.295 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.335 6.210 -3.866 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.317 5.823 -5.576 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.111 2.917 -5.906 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -0.905 2.600 -3.017 1.00 0.00 H new ATOM 0 HE2 HIS A 33 0.239 1.463 -4.987 1.00 0.00 H new ATOM 489 N THR A 34 5.056 6.926 -3.613 1.00 0.00 N ATOM 490 CA THR A 34 5.917 8.101 -3.655 1.00 0.00 C ATOM 491 C THR A 34 7.205 7.812 -4.417 1.00 0.00 C ATOM 492 O THR A 34 7.700 8.657 -5.162 1.00 0.00 O ATOM 493 CB THR A 34 6.272 8.588 -2.237 1.00 0.00 C ATOM 494 OG1 THR A 34 7.090 7.616 -1.576 1.00 0.00 O ATOM 495 CG2 THR A 34 5.013 8.838 -1.420 1.00 0.00 C ATOM 0 H THR A 34 4.607 6.764 -2.712 1.00 0.00 H new ATOM 0 HA THR A 34 5.360 8.883 -4.171 1.00 0.00 H new ATOM 0 HB THR A 34 6.821 9.525 -2.325 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.696 6.726 -1.689 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.289 9.181 -0.423 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.406 9.599 -1.911 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.441 7.913 -1.341 1.00 0.00 H new