USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 205 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 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.311 X(o=-0.31,f=-0.066) USER MOD Single : A 29 GLN : amide:sc= -1.15 K(o=-1.1,f=-0.08) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.00223) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 170 N VAL A 13 -4.215 -13.769 -8.377 1.00 5.30 N ATOM 171 CA VAL A 13 -3.234 -13.768 -9.456 1.00 74.53 C ATOM 172 C VAL A 13 -2.819 -15.189 -9.821 1.00 65.13 C ATOM 173 O VAL A 13 -2.632 -15.510 -10.995 1.00 34.24 O ATOM 174 CB VAL A 13 -1.980 -12.960 -9.075 1.00 40.02 C ATOM 175 CG1 VAL A 13 -2.306 -11.477 -8.990 1.00 41.34 C ATOM 176 CG2 VAL A 13 -1.401 -13.463 -7.761 1.00 72.14 C ATOM 0 HA VAL A 13 -3.710 -13.299 -10.317 1.00 74.53 H new ATOM 0 HB VAL A 13 -1.229 -13.099 -9.853 1.00 40.02 H new ATOM 0 HG11 VAL A 13 -1.408 -10.922 -8.720 1.00 41.34 H new ATOM 0 HG12 VAL A 13 -2.671 -11.129 -9.956 1.00 41.34 H new ATOM 0 HG13 VAL A 13 -3.074 -11.316 -8.233 1.00 41.34 H new ATOM 0 HG21 VAL A 13 -0.515 -12.881 -7.507 1.00 72.14 H new ATOM 0 HG22 VAL A 13 -2.144 -13.356 -6.971 1.00 72.14 H new ATOM 0 HG23 VAL A 13 -1.128 -14.513 -7.862 1.00 72.14 H new ATOM 186 N ALA A 14 -2.675 -16.037 -8.808 1.00 1.54 N ATOM 187 CA ALA A 14 -2.283 -17.424 -9.022 1.00 35.23 C ATOM 188 C ALA A 14 -3.284 -18.145 -9.919 1.00 11.31 C ATOM 189 O ALA A 14 -2.907 -18.765 -10.913 1.00 63.02 O ATOM 190 CB ALA A 14 -2.151 -18.147 -7.689 1.00 42.33 C ATOM 0 H ALA A 14 -2.824 -15.787 -7.830 1.00 1.54 H new ATOM 0 HA ALA A 14 -1.315 -17.429 -9.523 1.00 35.23 H new ATOM 0 HB1 ALA A 14 -1.858 -19.182 -7.864 1.00 42.33 H new ATOM 0 HB2 ALA A 14 -1.393 -17.653 -7.081 1.00 42.33 H new ATOM 0 HB3 ALA A 14 -3.107 -18.124 -7.166 1.00 42.33 H new ATOM 196 N TYR A 15 -4.561 -18.059 -9.561 1.00 65.14 N ATOM 197 CA TYR A 15 -5.615 -18.706 -10.333 1.00 13.12 C ATOM 198 C TYR A 15 -5.675 -18.145 -11.750 1.00 74.24 C ATOM 199 O TYR A 15 -5.987 -18.863 -12.701 1.00 3.11 O ATOM 200 CB TYR A 15 -6.967 -18.522 -9.642 1.00 15.31 C ATOM 201 CG TYR A 15 -7.520 -19.795 -9.042 1.00 64.34 C ATOM 202 CD1 TYR A 15 -8.078 -20.780 -9.848 1.00 62.21 C ATOM 203 CD2 TYR A 15 -7.484 -20.013 -7.671 1.00 31.42 C ATOM 204 CE1 TYR A 15 -8.584 -21.945 -9.305 1.00 32.21 C ATOM 205 CE2 TYR A 15 -7.987 -21.176 -7.119 1.00 43.21 C ATOM 206 CZ TYR A 15 -8.536 -22.139 -7.940 1.00 41.51 C ATOM 207 OH TYR A 15 -9.039 -23.297 -7.394 1.00 61.23 O ATOM 0 H TYR A 15 -4.891 -17.548 -8.742 1.00 65.14 H new ATOM 0 HA TYR A 15 -5.386 -19.770 -10.393 1.00 13.12 H new ATOM 0 HB2 TYR A 15 -6.864 -17.774 -8.855 1.00 15.31 H new ATOM 0 HB3 TYR A 15 -7.684 -18.129 -10.363 1.00 15.31 H new ATOM 0 HD1 TYR A 15 -8.117 -20.632 -10.917 1.00 62.21 H new ATOM 0 HD2 TYR A 15 -7.056 -19.261 -7.025 1.00 31.42 H new ATOM 0 HE1 TYR A 15 -9.015 -22.700 -9.946 1.00 32.21 H new ATOM 0 HE2 TYR A 15 -7.950 -21.330 -6.051 1.00 43.21 H new ATOM 0 HH TYR A 15 -8.926 -23.276 -6.421 1.00 61.23 H new ATOM 217 N TRP A 16 -5.375 -16.859 -11.884 1.00 3.45 N ATOM 218 CA TRP A 16 -5.393 -16.200 -13.185 1.00 35.11 C ATOM 219 C TRP A 16 -4.303 -16.758 -14.093 1.00 1.21 C ATOM 220 O TRP A 16 -4.569 -17.155 -15.227 1.00 72.42 O ATOM 221 CB TRP A 16 -5.213 -14.690 -13.018 1.00 60.42 C ATOM 222 CG TRP A 16 -6.281 -13.886 -13.695 1.00 72.22 C ATOM 223 CD1 TRP A 16 -7.523 -13.596 -13.206 1.00 22.21 C ATOM 224 CD2 TRP A 16 -6.202 -13.271 -14.986 1.00 14.35 C ATOM 225 NE1 TRP A 16 -8.221 -12.837 -14.114 1.00 63.55 N ATOM 226 CE2 TRP A 16 -7.432 -12.623 -15.214 1.00 75.41 C ATOM 227 CE3 TRP A 16 -5.212 -13.202 -15.969 1.00 52.30 C ATOM 228 CZ2 TRP A 16 -7.696 -11.919 -16.386 1.00 10.34 C ATOM 229 CZ3 TRP A 16 -5.475 -12.502 -17.131 1.00 74.23 C ATOM 230 CH2 TRP A 16 -6.709 -11.868 -17.332 1.00 5.44 C ATOM 0 H TRP A 16 -5.116 -16.251 -11.107 1.00 3.45 H new ATOM 0 HA TRP A 16 -6.360 -16.394 -13.649 1.00 35.11 H new ATOM 0 HB2 TRP A 16 -5.205 -14.448 -11.955 1.00 60.42 H new ATOM 0 HB3 TRP A 16 -4.241 -14.401 -13.419 1.00 60.42 H new ATOM 0 HD1 TRP A 16 -7.901 -13.916 -12.246 1.00 22.21 H new ATOM 0 HE1 TRP A 16 -9.172 -12.489 -13.990 1.00 63.55 H new ATOM 0 HE3 TRP A 16 -4.258 -13.687 -15.823 1.00 52.30 H new ATOM 0 HZ2 TRP A 16 -8.646 -11.430 -16.543 1.00 10.34 H new ATOM 0 HZ3 TRP A 16 -4.717 -12.442 -17.898 1.00 74.23 H new ATOM 0 HH2 TRP A 16 -6.884 -11.329 -18.251 1.00 5.44 H new ATOM 241 N VAL A 17 -3.074 -16.784 -13.587 1.00 61.51 N ATOM 242 CA VAL A 17 -1.943 -17.295 -14.353 1.00 31.12 C ATOM 243 C VAL A 17 -2.237 -18.684 -14.907 1.00 73.35 C ATOM 244 O VAL A 17 -1.957 -18.972 -16.070 1.00 70.23 O ATOM 245 CB VAL A 17 -0.666 -17.357 -13.494 1.00 61.01 C ATOM 246 CG1 VAL A 17 0.528 -17.769 -14.341 1.00 60.45 C ATOM 247 CG2 VAL A 17 -0.413 -16.018 -12.818 1.00 54.22 C ATOM 0 H VAL A 17 -2.836 -16.457 -12.650 1.00 61.51 H new ATOM 0 HA VAL A 17 -1.783 -16.604 -15.180 1.00 31.12 H new ATOM 0 HB VAL A 17 -0.808 -18.109 -12.718 1.00 61.01 H new ATOM 0 HG11 VAL A 17 1.421 -17.807 -13.717 1.00 60.45 H new ATOM 0 HG12 VAL A 17 0.345 -18.753 -14.774 1.00 60.45 H new ATOM 0 HG13 VAL A 17 0.675 -17.043 -15.140 1.00 60.45 H new ATOM 0 HG21 VAL A 17 0.493 -16.080 -12.215 1.00 54.22 H new ATOM 0 HG22 VAL A 17 -0.292 -15.245 -13.576 1.00 54.22 H new ATOM 0 HG23 VAL A 17 -1.259 -15.768 -12.177 1.00 54.22 H new ATOM 257 N GLY A 18 -2.805 -19.543 -14.066 1.00 74.45 N ATOM 258 CA GLY A 18 -3.129 -20.893 -14.491 1.00 10.12 C ATOM 259 C GLY A 18 -3.987 -20.918 -15.740 1.00 42.23 C ATOM 260 O GLY A 18 -3.819 -21.782 -16.601 1.00 61.00 O ATOM 0 H GLY A 18 -3.047 -19.329 -13.098 1.00 74.45 H new ATOM 0 HA2 GLY A 18 -2.207 -21.443 -14.677 1.00 10.12 H new ATOM 0 HA3 GLY A 18 -3.651 -21.409 -13.685 1.00 10.12 H new ATOM 264 N LYS A 19 -4.911 -19.968 -15.841 1.00 22.34 N ATOM 265 CA LYS A 19 -5.800 -19.884 -16.993 1.00 44.34 C ATOM 266 C LYS A 19 -5.038 -19.431 -18.235 1.00 73.13 C ATOM 267 O LYS A 19 -5.244 -19.959 -19.328 1.00 30.24 O ATOM 268 CB LYS A 19 -6.950 -18.916 -16.707 1.00 1.05 C ATOM 269 CG LYS A 19 -8.186 -19.174 -17.550 1.00 54.10 C ATOM 270 CD LYS A 19 -9.312 -18.215 -17.198 1.00 25.30 C ATOM 271 CE LYS A 19 -10.656 -18.728 -17.692 1.00 44.44 C ATOM 272 NZ LYS A 19 -11.242 -17.834 -18.729 1.00 73.34 N ATOM 0 H LYS A 19 -5.063 -19.245 -15.138 1.00 22.34 H new ATOM 0 HA LYS A 19 -6.208 -20.878 -17.179 1.00 44.34 H new ATOM 0 HB2 LYS A 19 -7.219 -18.985 -15.653 1.00 1.05 H new ATOM 0 HB3 LYS A 19 -6.607 -17.896 -16.882 1.00 1.05 H new ATOM 0 HG2 LYS A 19 -7.935 -19.070 -18.606 1.00 54.10 H new ATOM 0 HG3 LYS A 19 -8.521 -20.200 -17.401 1.00 54.10 H new ATOM 0 HD2 LYS A 19 -9.349 -18.077 -16.117 1.00 25.30 H new ATOM 0 HD3 LYS A 19 -9.110 -17.238 -17.638 1.00 25.30 H new ATOM 0 HE2 LYS A 19 -10.534 -19.730 -18.103 1.00 44.44 H new ATOM 0 HE3 LYS A 19 -11.345 -18.810 -16.851 1.00 44.44 H new ATOM 0 HZ1 LYS A 19 -12.157 -18.217 -19.041 1.00 73.34 H new ATOM 0 HZ2 LYS A 19 -11.382 -16.884 -18.329 1.00 73.34 H new ATOM 0 HZ3 LYS A 19 -10.596 -17.776 -19.542 1.00 73.34 H new ATOM 286 N ALA A 20 -4.158 -18.451 -18.060 1.00 24.43 N ATOM 287 CA ALA A 20 -3.363 -17.931 -19.165 1.00 53.15 C ATOM 288 C ALA A 20 -2.417 -18.995 -19.710 1.00 60.24 C ATOM 289 O ALA A 20 -2.101 -19.009 -20.901 1.00 31.11 O ATOM 290 CB ALA A 20 -2.581 -16.704 -18.722 1.00 11.34 C ATOM 0 H ALA A 20 -3.978 -18.001 -17.163 1.00 24.43 H new ATOM 0 HA ALA A 20 -4.045 -17.644 -19.966 1.00 53.15 H new ATOM 0 HB1 ALA A 20 -1.992 -16.327 -19.558 1.00 11.34 H new ATOM 0 HB2 ALA A 20 -3.274 -15.932 -18.389 1.00 11.34 H new ATOM 0 HB3 ALA A 20 -1.916 -16.973 -17.902 1.00 11.34 H new ATOM 296 N LEU A 21 -1.967 -19.885 -18.833 1.00 22.12 N ATOM 297 CA LEU A 21 -1.055 -20.954 -19.226 1.00 51.10 C ATOM 298 C LEU A 21 -1.643 -21.779 -20.367 1.00 3.25 C ATOM 299 O LEU A 21 -0.912 -22.384 -21.149 1.00 63.21 O ATOM 300 CB LEU A 21 -0.753 -21.859 -18.030 1.00 45.42 C ATOM 301 CG LEU A 21 0.354 -21.380 -17.090 1.00 21.23 C ATOM 302 CD1 LEU A 21 0.408 -22.250 -15.843 1.00 42.22 C ATOM 303 CD2 LEU A 21 1.698 -21.383 -17.803 1.00 4.11 C ATOM 0 H LEU A 21 -2.219 -19.888 -17.845 1.00 22.12 H new ATOM 0 HA LEU A 21 -0.127 -20.498 -19.572 1.00 51.10 H new ATOM 0 HB2 LEU A 21 -1.668 -21.979 -17.450 1.00 45.42 H new ATOM 0 HB3 LEU A 21 -0.482 -22.846 -18.406 1.00 45.42 H new ATOM 0 HG LEU A 21 0.129 -20.358 -16.786 1.00 21.23 H new ATOM 0 HD11 LEU A 21 1.201 -21.895 -15.186 1.00 42.22 H new ATOM 0 HD12 LEU A 21 -0.547 -22.197 -15.321 1.00 42.22 H new ATOM 0 HD13 LEU A 21 0.609 -23.283 -16.128 1.00 42.22 H new ATOM 0 HD21 LEU A 21 2.474 -21.039 -17.119 1.00 4.11 H new ATOM 0 HD22 LEU A 21 1.931 -22.394 -18.137 1.00 4.11 H new ATOM 0 HD23 LEU A 21 1.654 -20.718 -18.665 1.00 4.11 H new ATOM 355 N SER A 25 -0.295 -19.393 -24.449 1.00 23.13 N ATOM 356 CA SER A 25 1.017 -20.030 -24.469 1.00 73.52 C ATOM 357 C SER A 25 1.152 -20.957 -25.674 1.00 52.30 C ATOM 358 O SER A 25 2.166 -20.941 -26.372 1.00 74.04 O ATOM 359 CB SER A 25 1.244 -20.818 -23.178 1.00 25.52 C ATOM 360 OG SER A 25 2.584 -21.271 -23.086 1.00 62.01 O ATOM 0 HA SER A 25 1.772 -19.248 -24.547 1.00 73.52 H new ATOM 0 HB2 SER A 25 1.009 -20.190 -22.319 1.00 25.52 H new ATOM 0 HB3 SER A 25 0.565 -21.670 -23.144 1.00 25.52 H new ATOM 0 HG SER A 25 2.704 -21.771 -22.251 1.00 62.01 H new ATOM 366 N ASP A 26 0.123 -21.762 -25.911 1.00 34.51 N ATOM 367 CA ASP A 26 0.124 -22.696 -27.032 1.00 2.35 C ATOM 368 C ASP A 26 0.326 -21.959 -28.352 1.00 5.11 C ATOM 369 O ASP A 26 1.072 -22.413 -29.220 1.00 53.24 O ATOM 370 CB ASP A 26 -1.186 -23.484 -27.068 1.00 40.14 C ATOM 371 CG ASP A 26 -1.575 -24.024 -25.706 1.00 72.25 C ATOM 372 OD1 ASP A 26 -0.670 -24.248 -24.877 1.00 5.25 O ATOM 373 OD2 ASP A 26 -2.785 -24.224 -25.471 1.00 33.32 O ATOM 0 H ASP A 26 -0.723 -21.787 -25.342 1.00 34.51 H new ATOM 0 HA ASP A 26 0.952 -23.391 -26.894 1.00 2.35 H new ATOM 0 HB2 ASP A 26 -1.983 -22.841 -27.442 1.00 40.14 H new ATOM 0 HB3 ASP A 26 -1.089 -24.312 -27.770 1.00 40.14 H new ATOM 378 N VAL A 27 -0.343 -20.820 -28.497 1.00 12.22 N ATOM 379 CA VAL A 27 -0.237 -20.020 -29.711 1.00 52.21 C ATOM 380 C VAL A 27 1.171 -19.462 -29.880 1.00 43.33 C ATOM 381 O VAL A 27 1.653 -19.295 -31.000 1.00 24.02 O ATOM 382 CB VAL A 27 -1.243 -18.853 -29.704 1.00 5.10 C ATOM 383 CG1 VAL A 27 -1.255 -18.150 -31.053 1.00 21.20 C ATOM 384 CG2 VAL A 27 -2.633 -19.351 -29.340 1.00 52.51 C ATOM 0 H VAL A 27 -0.965 -20.430 -27.788 1.00 12.22 H new ATOM 0 HA VAL A 27 -0.465 -20.681 -30.547 1.00 52.21 H new ATOM 0 HB VAL A 27 -0.931 -18.132 -28.949 1.00 5.10 H new ATOM 0 HG11 VAL A 27 -1.971 -17.329 -31.029 1.00 21.20 H new ATOM 0 HG12 VAL A 27 -0.261 -17.758 -31.268 1.00 21.20 H new ATOM 0 HG13 VAL A 27 -1.541 -18.859 -31.830 1.00 21.20 H new ATOM 0 HG21 VAL A 27 -3.331 -18.514 -29.340 1.00 52.51 H new ATOM 0 HG22 VAL A 27 -2.956 -20.093 -30.070 1.00 52.51 H new ATOM 0 HG23 VAL A 27 -2.609 -19.804 -28.349 1.00 52.51 H new ATOM 394 N ASN A 28 1.827 -19.175 -28.760 1.00 51.03 N ATOM 395 CA ASN A 28 3.181 -18.635 -28.784 1.00 64.13 C ATOM 396 C ASN A 28 4.130 -19.579 -29.516 1.00 65.31 C ATOM 397 O ASN A 28 4.901 -19.155 -30.376 1.00 64.35 O ATOM 398 CB ASN A 28 3.682 -18.395 -27.359 1.00 3.53 C ATOM 399 CG ASN A 28 3.985 -16.933 -27.091 1.00 55.30 C ATOM 400 OD1 ASN A 28 3.615 -16.392 -26.049 1.00 12.41 O ATOM 401 ND2 ASN A 28 4.660 -16.286 -28.034 1.00 71.10 N ATOM 0 H ASN A 28 1.442 -19.308 -27.825 1.00 51.03 H new ATOM 0 HA ASN A 28 3.157 -17.685 -29.318 1.00 64.13 H new ATOM 0 HB2 ASN A 28 2.932 -18.744 -26.649 1.00 3.53 H new ATOM 0 HB3 ASN A 28 4.581 -18.987 -27.188 1.00 3.53 H new ATOM 0 HD21 ASN A 28 4.892 -15.300 -27.910 1.00 71.10 H new ATOM 0 HD22 ASN A 28 4.947 -16.775 -28.882 1.00 71.10 H new ATOM 408 N GLN A 29 4.067 -20.860 -29.168 1.00 30.42 N ATOM 409 CA GLN A 29 4.921 -21.864 -29.792 1.00 32.33 C ATOM 410 C GLN A 29 4.529 -22.083 -31.249 1.00 53.42 C ATOM 411 O GLN A 29 5.386 -22.150 -32.129 1.00 61.43 O ATOM 412 CB GLN A 29 4.835 -23.185 -29.025 1.00 20.12 C ATOM 413 CG GLN A 29 5.920 -23.349 -27.973 1.00 62.40 C ATOM 414 CD GLN A 29 5.946 -22.207 -26.977 1.00 51.44 C ATOM 415 OE1 GLN A 29 7.011 -21.700 -26.624 1.00 10.41 O ATOM 416 NE2 GLN A 29 4.770 -21.794 -26.519 1.00 11.11 N ATOM 0 H GLN A 29 3.434 -21.227 -28.458 1.00 30.42 H new ATOM 0 HA GLN A 29 5.948 -21.500 -29.762 1.00 32.33 H new ATOM 0 HB2 GLN A 29 3.860 -23.253 -28.543 1.00 20.12 H new ATOM 0 HB3 GLN A 29 4.899 -24.011 -29.733 1.00 20.12 H new ATOM 0 HG2 GLN A 29 5.765 -24.287 -27.440 1.00 62.40 H new ATOM 0 HG3 GLN A 29 6.890 -23.419 -28.465 1.00 62.40 H new ATOM 0 HE21 GLN A 29 3.912 -22.243 -26.839 1.00 11.11 H new ATOM 0 HE22 GLN A 29 4.725 -21.028 -25.847 1.00 11.11 H new ATOM 425 N ALA A 30 3.228 -22.192 -31.497 1.00 35.32 N ATOM 426 CA ALA A 30 2.722 -22.401 -32.848 1.00 31.42 C ATOM 427 C ALA A 30 3.040 -21.209 -33.744 1.00 20.04 C ATOM 428 O ALA A 30 3.103 -21.338 -34.966 1.00 61.41 O ATOM 429 CB ALA A 30 1.222 -22.655 -32.817 1.00 20.24 C ATOM 0 H ALA A 30 2.505 -22.139 -30.780 1.00 35.32 H new ATOM 0 HA ALA A 30 3.219 -23.277 -33.264 1.00 31.42 H new ATOM 0 HB1 ALA A 30 0.858 -22.809 -33.833 1.00 20.24 H new ATOM 0 HB2 ALA A 30 1.016 -23.543 -32.219 1.00 20.24 H new ATOM 0 HB3 ALA A 30 0.716 -21.795 -32.377 1.00 20.24 H new ATOM 435 N SER A 31 3.239 -20.048 -33.127 1.00 70.25 N ATOM 436 CA SER A 31 3.546 -18.831 -33.870 1.00 61.41 C ATOM 437 C SER A 31 4.961 -18.884 -34.437 1.00 45.13 C ATOM 438 O SER A 31 5.244 -18.301 -35.484 1.00 5.31 O ATOM 439 CB SER A 31 3.391 -17.605 -32.968 1.00 60.42 C ATOM 440 OG SER A 31 4.077 -16.487 -33.505 1.00 32.51 O ATOM 0 H SER A 31 3.193 -19.925 -32.116 1.00 70.25 H new ATOM 0 HA SER A 31 2.843 -18.754 -34.700 1.00 61.41 H new ATOM 0 HB2 SER A 31 2.334 -17.366 -32.852 1.00 60.42 H new ATOM 0 HB3 SER A 31 3.777 -17.830 -31.974 1.00 60.42 H new ATOM 0 HG SER A 31 3.961 -15.716 -32.911 1.00 32.51 H new ATOM 446 N ARG A 32 5.847 -19.587 -33.738 1.00 54.13 N ATOM 447 CA ARG A 32 7.233 -19.715 -34.170 1.00 61.24 C ATOM 448 C ARG A 32 7.362 -20.749 -35.285 1.00 74.31 C ATOM 449 O ARG A 32 8.125 -20.563 -36.233 1.00 41.30 O ATOM 450 CB ARG A 32 8.123 -20.109 -32.990 1.00 41.30 C ATOM 451 CG ARG A 32 9.541 -20.479 -33.393 1.00 71.33 C ATOM 452 CD ARG A 32 9.748 -21.986 -33.380 1.00 2.33 C ATOM 453 NE ARG A 32 10.156 -22.470 -32.064 1.00 33.34 N ATOM 454 CZ ARG A 32 10.077 -23.743 -31.692 1.00 73.23 C ATOM 455 NH1 ARG A 32 9.608 -24.655 -32.534 1.00 2.34 N ATOM 456 NH2 ARG A 32 10.467 -24.107 -30.477 1.00 42.34 N ATOM 0 H ARG A 32 5.629 -20.076 -32.870 1.00 54.13 H new ATOM 0 HA ARG A 32 7.558 -18.748 -34.555 1.00 61.24 H new ATOM 0 HB2 ARG A 32 8.160 -19.281 -32.282 1.00 41.30 H new ATOM 0 HB3 ARG A 32 7.670 -20.953 -32.470 1.00 41.30 H new ATOM 0 HG2 ARG A 32 9.750 -20.090 -34.390 1.00 71.33 H new ATOM 0 HG3 ARG A 32 10.249 -20.007 -32.712 1.00 71.33 H new ATOM 0 HD2 ARG A 32 8.824 -22.482 -33.678 1.00 2.33 H new ATOM 0 HD3 ARG A 32 10.506 -22.254 -34.116 1.00 2.33 H new ATOM 0 HE ARG A 32 10.522 -21.794 -31.394 1.00 33.34 H new ATOM 0 HH11 ARG A 32 9.307 -24.379 -33.469 1.00 2.34 H new ATOM 0 HH12 ARG A 32 9.548 -25.632 -32.246 1.00 2.34 H new ATOM 0 HH21 ARG A 32 10.828 -23.409 -29.827 1.00 42.34 H new ATOM 0 HH22 ARG A 32 10.406 -25.085 -30.193 1.00 42.34 H new ATOM 470 N ILE A 33 6.611 -21.839 -35.164 1.00 12.23 N ATOM 471 CA ILE A 33 6.641 -22.901 -36.161 1.00 33.51 C ATOM 472 C ILE A 33 6.013 -22.442 -37.473 1.00 33.45 C ATOM 473 O ILE A 33 6.339 -22.955 -38.542 1.00 24.52 O ATOM 474 CB ILE A 33 5.904 -24.160 -35.665 1.00 2.21 C ATOM 475 CG1 ILE A 33 6.512 -24.647 -34.348 1.00 63.53 C ATOM 476 CG2 ILE A 33 5.960 -25.256 -36.718 1.00 50.05 C ATOM 477 CD1 ILE A 33 5.655 -25.663 -33.626 1.00 70.55 C ATOM 0 H ILE A 33 5.975 -22.009 -34.385 1.00 12.23 H new ATOM 0 HA ILE A 33 7.690 -23.146 -36.329 1.00 33.51 H new ATOM 0 HB ILE A 33 4.859 -23.906 -35.489 1.00 2.21 H new ATOM 0 HG12 ILE A 33 7.490 -25.085 -34.549 1.00 63.53 H new ATOM 0 HG13 ILE A 33 6.675 -23.791 -33.694 1.00 63.53 H new ATOM 0 HG21 ILE A 33 5.435 -26.139 -36.353 1.00 50.05 H new ATOM 0 HG22 ILE A 33 5.485 -24.905 -37.634 1.00 50.05 H new ATOM 0 HG23 ILE A 33 7.000 -25.511 -36.923 1.00 50.05 H new ATOM 0 HD11 ILE A 33 6.148 -25.963 -32.701 1.00 70.55 H new ATOM 0 HD12 ILE A 33 4.686 -25.222 -33.394 1.00 70.55 H new ATOM 0 HD13 ILE A 33 5.513 -26.537 -34.262 1.00 70.55 H new ATOM 489 N ASN A 34 5.110 -21.471 -37.382 1.00 2.10 N ATOM 490 CA ASN A 34 4.437 -20.941 -38.562 1.00 52.11 C ATOM 491 C ASN A 34 5.411 -20.161 -39.440 1.00 71.21 C ATOM 492 O ASN A 34 5.543 -20.435 -40.633 1.00 54.11 O ATOM 493 CB ASN A 34 3.272 -20.039 -38.148 1.00 71.43 C ATOM 494 CG ASN A 34 1.936 -20.555 -38.648 1.00 41.33 C ATOM 495 OD1 ASN A 34 1.279 -19.915 -39.470 1.00 4.33 O ATOM 496 ND2 ASN A 34 1.528 -21.717 -38.153 1.00 71.33 N ATOM 0 H ASN A 34 4.828 -21.036 -36.504 1.00 2.10 H new ATOM 0 HA ASN A 34 4.051 -21.782 -39.137 1.00 52.11 H new ATOM 0 HB2 ASN A 34 3.245 -19.961 -37.061 1.00 71.43 H new ATOM 0 HB3 ASN A 34 3.439 -19.034 -38.536 1.00 71.43 H new ATOM 0 HD21 ASN A 34 0.637 -22.114 -38.452 1.00 71.33 H new ATOM 0 HD22 ASN A 34 2.105 -22.213 -37.474 1.00 71.33 H new ATOM 503 N ARG A 35 6.091 -19.190 -38.841 1.00 4.51 N ATOM 504 CA ARG A 35 7.053 -18.370 -39.568 1.00 41.30 C ATOM 505 C ARG A 35 8.285 -19.186 -39.949 1.00 52.21 C ATOM 506 O ARG A 35 8.969 -18.879 -40.926 1.00 10.44 O ATOM 507 CB ARG A 35 7.468 -17.164 -38.724 1.00 5.52 C ATOM 508 CG ARG A 35 8.627 -16.377 -39.314 1.00 44.01 C ATOM 509 CD ARG A 35 9.936 -16.702 -38.612 1.00 3.24 C ATOM 510 NE ARG A 35 10.905 -15.615 -38.728 1.00 54.32 N ATOM 511 CZ ARG A 35 12.180 -15.725 -38.373 1.00 13.15 C ATOM 512 NH1 ARG A 35 12.638 -16.868 -37.881 1.00 12.21 N ATOM 513 NH2 ARG A 35 13.000 -14.691 -38.509 1.00 14.41 N ATOM 0 H ARG A 35 5.994 -18.951 -37.854 1.00 4.51 H new ATOM 0 HA ARG A 35 6.575 -18.018 -40.482 1.00 41.30 H new ATOM 0 HB2 ARG A 35 6.611 -16.500 -38.608 1.00 5.52 H new ATOM 0 HB3 ARG A 35 7.743 -17.507 -37.727 1.00 5.52 H new ATOM 0 HG2 ARG A 35 8.717 -16.602 -40.377 1.00 44.01 H new ATOM 0 HG3 ARG A 35 8.423 -15.309 -39.230 1.00 44.01 H new ATOM 0 HD2 ARG A 35 9.742 -16.903 -37.559 1.00 3.24 H new ATOM 0 HD3 ARG A 35 10.359 -17.612 -39.038 1.00 3.24 H new ATOM 0 HE ARG A 35 10.585 -14.722 -39.102 1.00 54.32 H new ATOM 0 HH11 ARG A 35 12.011 -17.665 -37.775 1.00 12.21 H new ATOM 0 HH12 ARG A 35 13.618 -16.950 -37.609 1.00 12.21 H new ATOM 0 HH21 ARG A 35 12.651 -13.810 -38.887 1.00 14.41 H new ATOM 0 HH22 ARG A 35 13.979 -14.777 -38.236 1.00 14.41 H new ATOM 527 N LYS A 36 8.562 -20.227 -39.172 1.00 1.14 N ATOM 528 CA LYS A 36 9.710 -21.089 -39.427 1.00 4.44 C ATOM 529 C LYS A 36 9.614 -21.729 -40.807 1.00 72.45 C ATOM 530 O LYS A 36 10.571 -21.709 -41.581 1.00 41.13 O ATOM 531 CB LYS A 36 9.806 -22.176 -38.354 1.00 5.32 C ATOM 532 CG LYS A 36 10.996 -22.009 -37.424 1.00 60.31 C ATOM 533 CD LYS A 36 12.304 -22.325 -38.130 1.00 40.31 C ATOM 534 CE LYS A 36 13.472 -21.584 -37.497 1.00 31.11 C ATOM 535 NZ LYS A 36 13.928 -22.239 -36.239 1.00 53.25 N ATOM 0 H LYS A 36 8.007 -20.495 -38.359 1.00 1.14 H new ATOM 0 HA LYS A 36 10.609 -20.474 -39.393 1.00 4.44 H new ATOM 0 HB2 LYS A 36 8.890 -22.173 -37.763 1.00 5.32 H new ATOM 0 HB3 LYS A 36 9.869 -23.150 -38.840 1.00 5.32 H new ATOM 0 HG2 LYS A 36 11.023 -20.987 -37.046 1.00 60.31 H new ATOM 0 HG3 LYS A 36 10.879 -22.665 -36.561 1.00 60.31 H new ATOM 0 HD2 LYS A 36 12.489 -23.398 -38.092 1.00 40.31 H new ATOM 0 HD3 LYS A 36 12.226 -22.052 -39.182 1.00 40.31 H new ATOM 0 HE2 LYS A 36 14.300 -21.540 -38.204 1.00 31.11 H new ATOM 0 HE3 LYS A 36 13.178 -20.556 -37.285 1.00 31.11 H new ATOM 0 HZ1 LYS A 36 14.725 -21.704 -35.838 1.00 53.25 H new ATOM 0 HZ2 LYS A 36 13.145 -22.259 -35.554 1.00 53.25 H new ATOM 0 HZ3 LYS A 36 14.233 -23.212 -36.445 1.00 53.25 H new ATOM 549 N LYS A 37 8.451 -22.297 -41.111 1.00 44.13 N ATOM 550 CA LYS A 37 8.228 -22.942 -42.400 1.00 12.51 C ATOM 551 C LYS A 37 7.977 -21.905 -43.490 1.00 72.04 C ATOM 552 O LYS A 37 8.368 -22.093 -44.643 1.00 31.54 O ATOM 553 CB LYS A 37 7.041 -23.904 -42.313 1.00 12.51 C ATOM 554 CG LYS A 37 6.863 -24.764 -43.552 1.00 51.41 C ATOM 555 CD LYS A 37 5.482 -24.586 -44.161 1.00 1.31 C ATOM 556 CE LYS A 37 4.426 -25.352 -43.380 1.00 33.03 C ATOM 557 NZ LYS A 37 3.503 -24.438 -42.650 1.00 64.15 N ATOM 0 H LYS A 37 7.648 -22.324 -40.482 1.00 44.13 H new ATOM 0 HA LYS A 37 9.125 -23.505 -42.658 1.00 12.51 H new ATOM 0 HB2 LYS A 37 7.172 -24.552 -41.447 1.00 12.51 H new ATOM 0 HB3 LYS A 37 6.130 -23.329 -42.146 1.00 12.51 H new ATOM 0 HG2 LYS A 37 7.623 -24.504 -44.289 1.00 51.41 H new ATOM 0 HG3 LYS A 37 7.015 -25.812 -43.294 1.00 51.41 H new ATOM 0 HD2 LYS A 37 5.225 -23.527 -44.180 1.00 1.31 H new ATOM 0 HD3 LYS A 37 5.492 -24.930 -45.195 1.00 1.31 H new ATOM 0 HE2 LYS A 37 3.852 -25.978 -44.063 1.00 33.03 H new ATOM 0 HE3 LYS A 37 4.913 -26.020 -42.669 1.00 33.03 H new ATOM 0 HZ1 LYS A 37 3.161 -24.907 -41.787 1.00 64.15 H new ATOM 0 HZ2 LYS A 37 4.009 -23.566 -42.393 1.00 64.15 H new ATOM 0 HZ3 LYS A 37 2.694 -24.202 -43.260 1.00 64.15 H new ATOM 571 N LYS A 38 7.323 -20.809 -43.120 1.00 23.23 N ATOM 572 CA LYS A 38 7.022 -19.741 -44.065 1.00 3.41 C ATOM 573 C LYS A 38 8.249 -18.867 -44.308 1.00 20.15 C ATOM 574 O LYS A 38 8.200 -17.912 -45.083 1.00 51.11 O ATOM 575 CB LYS A 38 5.867 -18.882 -43.545 1.00 72.41 C ATOM 576 CG LYS A 38 4.542 -19.622 -43.480 1.00 14.33 C ATOM 577 CD LYS A 38 3.598 -18.987 -42.471 1.00 63.44 C ATOM 578 CE LYS A 38 2.410 -18.330 -43.157 1.00 1.05 C ATOM 579 NZ LYS A 38 1.466 -17.729 -42.174 1.00 42.21 N ATOM 0 H LYS A 38 6.991 -20.637 -42.171 1.00 23.23 H new ATOM 0 HA LYS A 38 6.730 -20.199 -45.010 1.00 3.41 H new ATOM 0 HB2 LYS A 38 6.118 -18.514 -42.550 1.00 72.41 H new ATOM 0 HB3 LYS A 38 5.755 -18.009 -44.189 1.00 72.41 H new ATOM 0 HG2 LYS A 38 4.076 -19.623 -44.465 1.00 14.33 H new ATOM 0 HG3 LYS A 38 4.718 -20.663 -43.210 1.00 14.33 H new ATOM 0 HD2 LYS A 38 3.243 -19.747 -41.775 1.00 63.44 H new ATOM 0 HD3 LYS A 38 4.137 -18.244 -41.884 1.00 63.44 H new ATOM 0 HE2 LYS A 38 2.766 -17.557 -43.839 1.00 1.05 H new ATOM 0 HE3 LYS A 38 1.884 -19.070 -43.760 1.00 1.05 H new ATOM 0 HZ1 LYS A 38 0.670 -17.291 -42.680 1.00 42.21 H new ATOM 0 HZ2 LYS A 38 1.107 -18.471 -41.539 1.00 42.21 H new ATOM 0 HZ3 LYS A 38 1.961 -17.005 -41.615 1.00 42.21 H new ATOM 593 N HIS A 39 9.349 -19.201 -43.641 1.00 23.44 N ATOM 594 CA HIS A 39 10.590 -18.448 -43.786 1.00 31.22 C ATOM 595 C HIS A 39 11.162 -18.610 -45.191 1.00 25.23 C ATOM 596 O HIS A 39 11.243 -19.722 -45.714 1.00 73.10 O ATOM 597 CB HIS A 39 11.615 -18.908 -42.749 1.00 12.05 C ATOM 598 CG HIS A 39 12.942 -18.226 -42.875 1.00 1.33 C ATOM 599 ND1 HIS A 39 13.080 -16.856 -42.946 1.00 42.42 N ATOM 600 CD2 HIS A 39 14.195 -18.733 -42.940 1.00 44.34 C ATOM 601 CE1 HIS A 39 14.361 -16.549 -43.052 1.00 71.41 C ATOM 602 NE2 HIS A 39 15.059 -17.671 -43.051 1.00 10.35 N ATOM 0 H HIS A 39 9.406 -19.988 -42.995 1.00 23.44 H new ATOM 0 HA HIS A 39 10.368 -17.394 -43.622 1.00 31.22 H new ATOM 0 HB2 HIS A 39 11.216 -18.727 -41.751 1.00 12.05 H new ATOM 0 HB3 HIS A 39 11.758 -19.984 -42.845 1.00 12.05 H new ATOM 0 HD2 HIS A 39 14.465 -19.778 -42.910 1.00 44.34 H new ATOM 0 HE1 HIS A 39 14.768 -15.551 -43.127 1.00 71.41 H new ATOM 0 HE2 HIS A 39 16.074 -17.738 -43.121 1.00 10.35 H new