USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=5 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= 0.00103 X(o=0.0027,f=0) USER MOD Set 1.2: A 38 LYS NZ :NH3+ -158:sc= 0.0017 (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= -0.294 X(o=-0.29,f=-0.054) USER MOD Single : A 29 GLN :FLIP amide:sc= -0.0573 F(o=-3.1!,f=-0.057) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc= -0.175 X(o=-0.17,f=-0.00097) USER MOD ----------------------------------------------------------------- ATOM 170 N VAL A 13 -2.482 -14.558 -11.660 1.00 0.52 N ATOM 171 CA VAL A 13 -1.459 -15.222 -12.458 1.00 42.01 C ATOM 172 C VAL A 13 -1.384 -16.709 -12.128 1.00 42.54 C ATOM 173 O VAL A 13 -0.969 -17.518 -12.957 1.00 74.41 O ATOM 174 CB VAL A 13 -0.073 -14.587 -12.235 1.00 71.45 C ATOM 175 CG1 VAL A 13 0.981 -15.301 -13.069 1.00 0.55 C ATOM 176 CG2 VAL A 13 -0.109 -13.102 -12.563 1.00 62.44 C ATOM 0 HA VAL A 13 -1.743 -15.099 -13.503 1.00 42.01 H new ATOM 0 HB VAL A 13 0.194 -14.697 -11.184 1.00 71.45 H new ATOM 0 HG11 VAL A 13 1.954 -14.839 -12.899 1.00 0.55 H new ATOM 0 HG12 VAL A 13 1.023 -16.351 -12.781 1.00 0.55 H new ATOM 0 HG13 VAL A 13 0.723 -15.224 -14.125 1.00 0.55 H new ATOM 0 HG21 VAL A 13 0.878 -12.669 -12.400 1.00 62.44 H new ATOM 0 HG22 VAL A 13 -0.397 -12.967 -13.606 1.00 62.44 H new ATOM 0 HG23 VAL A 13 -0.834 -12.605 -11.919 1.00 62.44 H new ATOM 186 N ALA A 14 -1.788 -17.060 -10.912 1.00 71.32 N ATOM 187 CA ALA A 14 -1.769 -18.450 -10.473 1.00 73.12 C ATOM 188 C ALA A 14 -2.748 -19.295 -11.282 1.00 11.41 C ATOM 189 O ALA A 14 -2.354 -20.251 -11.949 1.00 63.22 O ATOM 190 CB ALA A 14 -2.093 -18.539 -8.989 1.00 71.32 C ATOM 0 H ALA A 14 -2.132 -16.401 -10.213 1.00 71.32 H new ATOM 0 HA ALA A 14 -0.766 -18.844 -10.639 1.00 73.12 H new ATOM 0 HB1 ALA A 14 -2.075 -19.583 -8.675 1.00 71.32 H new ATOM 0 HB2 ALA A 14 -1.353 -17.976 -8.421 1.00 71.32 H new ATOM 0 HB3 ALA A 14 -3.084 -18.122 -8.807 1.00 71.32 H new ATOM 196 N TYR A 15 -4.025 -18.936 -11.217 1.00 54.43 N ATOM 197 CA TYR A 15 -5.061 -19.663 -11.941 1.00 53.33 C ATOM 198 C TYR A 15 -4.849 -19.556 -13.448 1.00 73.44 C ATOM 199 O TYR A 15 -5.232 -20.449 -14.205 1.00 22.45 O ATOM 200 CB TYR A 15 -6.445 -19.126 -11.570 1.00 43.35 C ATOM 201 CG TYR A 15 -7.572 -19.772 -12.344 1.00 12.44 C ATOM 202 CD1 TYR A 15 -7.991 -21.063 -12.050 1.00 32.52 C ATOM 203 CD2 TYR A 15 -8.218 -19.091 -13.368 1.00 43.23 C ATOM 204 CE1 TYR A 15 -9.020 -21.658 -12.754 1.00 34.12 C ATOM 205 CE2 TYR A 15 -9.249 -19.677 -14.077 1.00 2.14 C ATOM 206 CZ TYR A 15 -9.646 -20.961 -13.766 1.00 13.41 C ATOM 207 OH TYR A 15 -10.672 -21.548 -14.470 1.00 70.41 O ATOM 0 H TYR A 15 -4.368 -18.146 -10.670 1.00 54.43 H new ATOM 0 HA TYR A 15 -4.998 -20.713 -11.657 1.00 53.33 H new ATOM 0 HB2 TYR A 15 -6.612 -19.281 -10.504 1.00 43.35 H new ATOM 0 HB3 TYR A 15 -6.466 -18.050 -11.743 1.00 43.35 H new ATOM 0 HD1 TYR A 15 -7.504 -21.611 -11.257 1.00 32.52 H new ATOM 0 HD2 TYR A 15 -7.909 -18.086 -13.614 1.00 43.23 H new ATOM 0 HE1 TYR A 15 -9.332 -22.663 -12.513 1.00 34.12 H new ATOM 0 HE2 TYR A 15 -9.741 -19.133 -14.870 1.00 2.14 H new ATOM 0 HH TYR A 15 -11.004 -20.922 -15.147 1.00 70.41 H new ATOM 217 N TRP A 16 -4.237 -18.459 -13.877 1.00 1.33 N ATOM 218 CA TRP A 16 -3.973 -18.235 -15.294 1.00 3.55 C ATOM 219 C TRP A 16 -2.827 -19.116 -15.780 1.00 15.22 C ATOM 220 O TRP A 16 -2.989 -19.902 -16.713 1.00 53.02 O ATOM 221 CB TRP A 16 -3.642 -16.762 -15.545 1.00 71.51 C ATOM 222 CG TRP A 16 -4.842 -15.936 -15.896 1.00 10.21 C ATOM 223 CD1 TRP A 16 -5.922 -15.679 -15.100 1.00 24.02 C ATOM 224 CD2 TRP A 16 -5.084 -15.260 -17.134 1.00 55.35 C ATOM 225 NE1 TRP A 16 -6.821 -14.884 -15.769 1.00 4.00 N ATOM 226 CE2 TRP A 16 -6.330 -14.612 -17.019 1.00 31.13 C ATOM 227 CE3 TRP A 16 -4.370 -15.137 -18.329 1.00 40.50 C ATOM 228 CZ2 TRP A 16 -6.874 -13.855 -18.053 1.00 32.21 C ATOM 229 CZ3 TRP A 16 -4.911 -14.385 -19.355 1.00 35.24 C ATOM 230 CH2 TRP A 16 -6.153 -13.752 -19.211 1.00 51.33 C ATOM 0 H TRP A 16 -3.914 -17.710 -13.264 1.00 1.33 H new ATOM 0 HA TRP A 16 -4.871 -18.499 -15.852 1.00 3.55 H new ATOM 0 HB2 TRP A 16 -3.171 -16.346 -14.654 1.00 71.51 H new ATOM 0 HB3 TRP A 16 -2.913 -16.693 -16.353 1.00 71.51 H new ATOM 0 HD1 TRP A 16 -6.050 -16.047 -14.093 1.00 24.02 H new ATOM 0 HE1 TRP A 16 -7.710 -14.550 -15.396 1.00 4.00 H new ATOM 0 HE3 TRP A 16 -3.412 -15.621 -18.449 1.00 40.50 H new ATOM 0 HZ2 TRP A 16 -7.831 -13.366 -17.945 1.00 32.21 H new ATOM 0 HZ3 TRP A 16 -4.368 -14.284 -20.283 1.00 35.24 H new ATOM 0 HH2 TRP A 16 -6.549 -13.171 -20.031 1.00 51.33 H new ATOM 241 N VAL A 17 -1.670 -18.980 -15.141 1.00 64.21 N ATOM 242 CA VAL A 17 -0.497 -19.766 -15.508 1.00 54.42 C ATOM 243 C VAL A 17 -0.735 -21.252 -15.268 1.00 23.22 C ATOM 244 O VAL A 17 -0.296 -22.096 -16.048 1.00 52.15 O ATOM 245 CB VAL A 17 0.747 -19.321 -14.716 1.00 53.15 C ATOM 246 CG1 VAL A 17 1.940 -20.201 -15.058 1.00 13.33 C ATOM 247 CG2 VAL A 17 1.057 -17.857 -14.991 1.00 64.32 C ATOM 0 H VAL A 17 -1.519 -18.333 -14.367 1.00 64.21 H new ATOM 0 HA VAL A 17 -0.321 -19.596 -16.570 1.00 54.42 H new ATOM 0 HB VAL A 17 0.538 -19.431 -13.652 1.00 53.15 H new ATOM 0 HG11 VAL A 17 2.810 -19.872 -14.489 1.00 13.33 H new ATOM 0 HG12 VAL A 17 1.712 -21.237 -14.806 1.00 13.33 H new ATOM 0 HG13 VAL A 17 2.154 -20.126 -16.124 1.00 13.33 H new ATOM 0 HG21 VAL A 17 1.939 -17.559 -14.424 1.00 64.32 H new ATOM 0 HG22 VAL A 17 1.247 -17.719 -16.055 1.00 64.32 H new ATOM 0 HG23 VAL A 17 0.208 -17.243 -14.691 1.00 64.32 H new ATOM 257 N GLY A 18 -1.433 -21.566 -14.181 1.00 21.44 N ATOM 258 CA GLY A 18 -1.717 -22.952 -13.856 1.00 72.14 C ATOM 259 C GLY A 18 -2.599 -23.621 -14.892 1.00 44.14 C ATOM 260 O GLY A 18 -2.527 -24.834 -15.090 1.00 43.04 O ATOM 0 H GLY A 18 -1.807 -20.886 -13.520 1.00 21.44 H new ATOM 0 HA2 GLY A 18 -0.780 -23.502 -13.772 1.00 72.14 H new ATOM 0 HA3 GLY A 18 -2.204 -23.001 -12.882 1.00 72.14 H new ATOM 264 N LYS A 19 -3.435 -22.829 -15.555 1.00 70.31 N ATOM 265 CA LYS A 19 -4.336 -23.351 -16.576 1.00 45.35 C ATOM 266 C LYS A 19 -3.583 -23.633 -17.873 1.00 23.13 C ATOM 267 O LYS A 19 -3.900 -24.579 -18.592 1.00 74.43 O ATOM 268 CB LYS A 19 -5.471 -22.359 -16.839 1.00 42.33 C ATOM 269 CG LYS A 19 -6.402 -22.784 -17.961 1.00 55.20 C ATOM 270 CD LYS A 19 -7.528 -21.783 -18.161 1.00 11.14 C ATOM 271 CE LYS A 19 -8.207 -21.969 -19.509 1.00 33.23 C ATOM 272 NZ LYS A 19 -8.411 -20.672 -20.211 1.00 35.01 N ATOM 0 H LYS A 19 -3.507 -21.823 -15.404 1.00 70.31 H new ATOM 0 HA LYS A 19 -4.757 -24.287 -16.209 1.00 45.35 H new ATOM 0 HB2 LYS A 19 -6.051 -22.233 -15.925 1.00 42.33 H new ATOM 0 HB3 LYS A 19 -5.043 -21.386 -17.082 1.00 42.33 H new ATOM 0 HG2 LYS A 19 -5.835 -22.885 -18.887 1.00 55.20 H new ATOM 0 HG3 LYS A 19 -6.821 -23.764 -17.735 1.00 55.20 H new ATOM 0 HD2 LYS A 19 -8.263 -21.896 -17.364 1.00 11.14 H new ATOM 0 HD3 LYS A 19 -7.133 -20.770 -18.088 1.00 11.14 H new ATOM 0 HE2 LYS A 19 -7.603 -22.628 -20.132 1.00 33.23 H new ATOM 0 HE3 LYS A 19 -9.170 -22.460 -19.366 1.00 33.23 H new ATOM 0 HZ1 LYS A 19 -8.876 -20.842 -21.125 1.00 35.01 H new ATOM 0 HZ2 LYS A 19 -9.009 -20.052 -19.628 1.00 35.01 H new ATOM 0 HZ3 LYS A 19 -7.490 -20.215 -20.370 1.00 35.01 H new ATOM 286 N ALA A 20 -2.583 -22.807 -18.163 1.00 51.12 N ATOM 287 CA ALA A 20 -1.783 -22.970 -19.371 1.00 32.44 C ATOM 288 C ALA A 20 -0.861 -24.180 -19.259 1.00 2.45 C ATOM 289 O ALA A 20 -0.915 -25.094 -20.083 1.00 14.45 O ATOM 290 CB ALA A 20 -0.974 -21.711 -19.643 1.00 14.34 C ATOM 0 H ALA A 20 -2.308 -22.018 -17.578 1.00 51.12 H new ATOM 0 HA ALA A 20 -2.462 -23.139 -20.207 1.00 32.44 H new ATOM 0 HB1 ALA A 20 -0.382 -21.847 -20.548 1.00 14.34 H new ATOM 0 HB2 ALA A 20 -1.650 -20.866 -19.776 1.00 14.34 H new ATOM 0 HB3 ALA A 20 -0.310 -21.516 -18.801 1.00 14.34 H new ATOM 296 N LEU A 21 -0.014 -24.179 -18.235 1.00 42.32 N ATOM 297 CA LEU A 21 0.922 -25.276 -18.016 1.00 30.14 C ATOM 298 C LEU A 21 0.187 -26.610 -17.934 1.00 20.22 C ATOM 299 O LEU A 21 0.752 -27.661 -18.232 1.00 63.33 O ATOM 300 CB LEU A 21 1.721 -25.042 -16.733 1.00 4.34 C ATOM 301 CG LEU A 21 0.902 -24.875 -15.452 1.00 62.53 C ATOM 302 CD1 LEU A 21 0.531 -26.233 -14.876 1.00 23.02 C ATOM 303 CD2 LEU A 21 1.672 -24.052 -14.430 1.00 31.12 C ATOM 0 H LEU A 21 0.044 -23.431 -17.544 1.00 42.32 H new ATOM 0 HA LEU A 21 1.608 -25.311 -18.863 1.00 30.14 H new ATOM 0 HB2 LEU A 21 2.404 -25.880 -16.597 1.00 4.34 H new ATOM 0 HB3 LEU A 21 2.333 -24.150 -16.868 1.00 4.34 H new ATOM 0 HG LEU A 21 -0.017 -24.344 -15.697 1.00 62.53 H new ATOM 0 HD11 LEU A 21 -0.051 -26.095 -13.965 1.00 23.02 H new ATOM 0 HD12 LEU A 21 -0.060 -26.788 -15.604 1.00 23.02 H new ATOM 0 HD13 LEU A 21 1.439 -26.791 -14.645 1.00 23.02 H new ATOM 0 HD21 LEU A 21 1.074 -23.943 -13.525 1.00 31.12 H new ATOM 0 HD22 LEU A 21 2.608 -24.555 -14.188 1.00 31.12 H new ATOM 0 HD23 LEU A 21 1.886 -23.067 -14.844 1.00 31.12 H new ATOM 355 N SER A 25 -2.231 -27.153 -25.954 1.00 1.43 N ATOM 356 CA SER A 25 -2.690 -26.731 -27.272 1.00 43.11 C ATOM 357 C SER A 25 -2.371 -25.259 -27.513 1.00 4.40 C ATOM 358 O SER A 25 -2.060 -24.855 -28.634 1.00 2.33 O ATOM 359 CB SER A 25 -4.195 -26.968 -27.412 1.00 3.25 C ATOM 360 OG SER A 25 -4.481 -27.780 -28.537 1.00 40.21 O ATOM 0 HA SER A 25 -2.165 -27.326 -28.019 1.00 43.11 H new ATOM 0 HB2 SER A 25 -4.577 -27.445 -26.509 1.00 3.25 H new ATOM 0 HB3 SER A 25 -4.709 -26.012 -27.510 1.00 3.25 H new ATOM 0 HG SER A 25 -5.449 -27.918 -28.603 1.00 40.21 H new ATOM 366 N ASP A 26 -2.450 -24.462 -26.453 1.00 51.41 N ATOM 367 CA ASP A 26 -2.169 -23.034 -26.547 1.00 51.34 C ATOM 368 C ASP A 26 -0.738 -22.791 -27.017 1.00 21.44 C ATOM 369 O ASP A 26 -0.492 -21.956 -27.887 1.00 62.20 O ATOM 370 CB ASP A 26 -2.397 -22.357 -25.195 1.00 30.01 C ATOM 371 CG ASP A 26 -3.712 -22.764 -24.558 1.00 45.43 C ATOM 372 OD1 ASP A 26 -4.747 -22.714 -25.254 1.00 33.32 O ATOM 373 OD2 ASP A 26 -3.705 -23.130 -23.364 1.00 64.23 O ATOM 0 H ASP A 26 -2.706 -24.781 -25.519 1.00 51.41 H new ATOM 0 HA ASP A 26 -2.851 -22.603 -27.280 1.00 51.34 H new ATOM 0 HB2 ASP A 26 -1.577 -22.610 -24.523 1.00 30.01 H new ATOM 0 HB3 ASP A 26 -2.380 -21.275 -25.326 1.00 30.01 H new ATOM 378 N VAL A 27 0.203 -23.527 -26.433 1.00 44.32 N ATOM 379 CA VAL A 27 1.610 -23.392 -26.791 1.00 43.13 C ATOM 380 C VAL A 27 1.851 -23.807 -28.238 1.00 63.42 C ATOM 381 O VAL A 27 2.715 -23.255 -28.918 1.00 2.35 O ATOM 382 CB VAL A 27 2.508 -24.239 -25.869 1.00 53.43 C ATOM 383 CG1 VAL A 27 3.975 -23.916 -26.109 1.00 12.14 C ATOM 384 CG2 VAL A 27 2.135 -24.015 -24.412 1.00 11.34 C ATOM 0 H VAL A 27 0.016 -24.222 -25.710 1.00 44.32 H new ATOM 0 HA VAL A 27 1.868 -22.340 -26.670 1.00 43.13 H new ATOM 0 HB VAL A 27 2.350 -25.292 -26.103 1.00 53.43 H new ATOM 0 HG11 VAL A 27 4.594 -24.524 -25.449 1.00 12.14 H new ATOM 0 HG12 VAL A 27 4.230 -24.132 -27.146 1.00 12.14 H new ATOM 0 HG13 VAL A 27 4.153 -22.860 -25.904 1.00 12.14 H new ATOM 0 HG21 VAL A 27 2.779 -24.621 -23.774 1.00 11.34 H new ATOM 0 HG22 VAL A 27 2.263 -22.962 -24.161 1.00 11.34 H new ATOM 0 HG23 VAL A 27 1.095 -24.302 -24.254 1.00 11.34 H new ATOM 394 N ASN A 28 1.081 -24.785 -28.704 1.00 33.24 N ATOM 395 CA ASN A 28 1.210 -25.276 -30.071 1.00 3.51 C ATOM 396 C ASN A 28 0.986 -24.150 -31.076 1.00 43.20 C ATOM 397 O ASN A 28 1.765 -23.978 -32.013 1.00 60.24 O ATOM 398 CB ASN A 28 0.213 -26.408 -30.326 1.00 1.44 C ATOM 399 CG ASN A 28 0.899 -27.716 -30.667 1.00 60.34 C ATOM 400 OD1 ASN A 28 0.539 -28.773 -30.148 1.00 2.22 O ATOM 401 ND2 ASN A 28 1.893 -27.651 -31.545 1.00 61.35 N ATOM 0 H ASN A 28 0.361 -25.253 -28.154 1.00 33.24 H new ATOM 0 HA ASN A 28 2.223 -25.658 -30.199 1.00 3.51 H new ATOM 0 HB2 ASN A 28 -0.409 -26.547 -29.442 1.00 1.44 H new ATOM 0 HB3 ASN A 28 -0.452 -26.126 -31.142 1.00 1.44 H new ATOM 0 HD21 ASN A 28 2.392 -28.499 -31.814 1.00 61.35 H new ATOM 0 HD22 ASN A 28 2.158 -26.753 -31.950 1.00 61.35 H new ATOM 408 N GLN A 29 -0.082 -23.386 -30.873 1.00 34.24 N ATOM 409 CA GLN A 29 -0.409 -22.277 -31.761 1.00 65.12 C ATOM 410 C GLN A 29 0.613 -21.152 -31.625 1.00 74.55 C ATOM 411 O GLN A 29 1.073 -20.596 -32.622 1.00 4.14 O ATOM 412 CB GLN A 29 -1.811 -21.748 -31.457 1.00 52.13 C ATOM 413 CG GLN A 29 -2.896 -22.365 -32.326 1.00 45.41 C ATOM 414 CD GLN A 29 -3.533 -23.582 -31.687 1.00 33.31 C ATOM 415 OE1 GLN A 29 -2.708 -24.542 -31.287 1.00 10.32 O flip ATOM 416 NE2 GLN A 29 -4.755 -23.660 -31.554 1.00 64.32 N flip ATOM 0 H GLN A 29 -0.736 -23.515 -30.101 1.00 34.24 H new ATOM 0 HA GLN A 29 -0.383 -22.646 -32.786 1.00 65.12 H new ATOM 0 HB2 GLN A 29 -2.043 -21.940 -30.409 1.00 52.13 H new ATOM 0 HB3 GLN A 29 -1.820 -20.667 -31.593 1.00 52.13 H new ATOM 0 HG2 GLN A 29 -3.665 -21.619 -32.524 1.00 45.41 H new ATOM 0 HG3 GLN A 29 -2.469 -22.646 -33.289 1.00 45.41 H new ATOM 0 HE21 GLN A 29 -5.353 -22.899 -31.876 1.00 64.32 H new ATOM 0 HE22 GLN A 29 -5.169 -24.486 -31.122 1.00 64.32 H new ATOM 425 N ALA A 30 0.961 -20.823 -30.386 1.00 44.01 N ATOM 426 CA ALA A 30 1.929 -19.766 -30.120 1.00 41.13 C ATOM 427 C ALA A 30 3.309 -20.138 -30.652 1.00 30.52 C ATOM 428 O ALA A 30 4.138 -19.268 -30.917 1.00 62.31 O ATOM 429 CB ALA A 30 1.997 -19.475 -28.628 1.00 71.33 C ATOM 0 H ALA A 30 0.587 -21.273 -29.550 1.00 44.01 H new ATOM 0 HA ALA A 30 1.599 -18.866 -30.640 1.00 41.13 H new ATOM 0 HB1 ALA A 30 2.724 -18.684 -28.444 1.00 71.33 H new ATOM 0 HB2 ALA A 30 1.016 -19.156 -28.274 1.00 71.33 H new ATOM 0 HB3 ALA A 30 2.299 -20.376 -28.095 1.00 71.33 H new ATOM 435 N SER A 31 3.548 -21.437 -30.804 1.00 45.04 N ATOM 436 CA SER A 31 4.830 -21.925 -31.300 1.00 42.21 C ATOM 437 C SER A 31 4.982 -21.635 -32.790 1.00 44.42 C ATOM 438 O SER A 31 6.095 -21.467 -33.291 1.00 33.14 O ATOM 439 CB SER A 31 4.961 -23.428 -31.046 1.00 13.32 C ATOM 440 OG SER A 31 5.960 -24.000 -31.872 1.00 0.23 O ATOM 0 H SER A 31 2.871 -22.170 -30.591 1.00 45.04 H new ATOM 0 HA SER A 31 5.622 -21.403 -30.763 1.00 42.21 H new ATOM 0 HB2 SER A 31 5.207 -23.603 -29.999 1.00 13.32 H new ATOM 0 HB3 SER A 31 4.005 -23.917 -31.235 1.00 13.32 H new ATOM 0 HG SER A 31 6.025 -24.961 -31.689 1.00 0.23 H new ATOM 446 N ARG A 32 3.856 -21.577 -33.493 1.00 42.34 N ATOM 447 CA ARG A 32 3.863 -21.308 -34.926 1.00 61.23 C ATOM 448 C ARG A 32 4.031 -19.816 -35.199 1.00 60.30 C ATOM 449 O ARG A 32 4.760 -19.420 -36.109 1.00 53.01 O ATOM 450 CB ARG A 32 2.569 -21.812 -35.567 1.00 72.25 C ATOM 451 CG ARG A 32 2.402 -21.388 -37.017 1.00 51.43 C ATOM 452 CD ARG A 32 1.456 -20.204 -37.146 1.00 3.43 C ATOM 453 NE ARG A 32 0.071 -20.627 -37.333 1.00 63.15 N ATOM 454 CZ ARG A 32 -0.386 -21.167 -38.458 1.00 12.23 C ATOM 455 NH1 ARG A 32 0.427 -21.348 -39.489 1.00 23.22 N ATOM 456 NH2 ARG A 32 -1.660 -21.527 -38.552 1.00 1.21 N ATOM 0 H ARG A 32 2.927 -21.713 -33.094 1.00 42.34 H new ATOM 0 HA ARG A 32 4.709 -21.837 -35.365 1.00 61.23 H new ATOM 0 HB2 ARG A 32 2.546 -22.900 -35.511 1.00 72.25 H new ATOM 0 HB3 ARG A 32 1.721 -21.444 -34.990 1.00 72.25 H new ATOM 0 HG2 ARG A 32 3.374 -21.126 -37.435 1.00 51.43 H new ATOM 0 HG3 ARG A 32 2.020 -22.226 -37.600 1.00 51.43 H new ATOM 0 HD2 ARG A 32 1.528 -19.584 -36.253 1.00 3.43 H new ATOM 0 HD3 ARG A 32 1.763 -19.585 -37.989 1.00 3.43 H new ATOM 0 HE ARG A 32 -0.581 -20.501 -36.559 1.00 63.15 H new ATOM 0 HH11 ARG A 32 1.407 -21.073 -39.420 1.00 23.22 H new ATOM 0 HH12 ARG A 32 0.073 -21.763 -40.351 1.00 23.22 H new ATOM 0 HH21 ARG A 32 -2.289 -21.389 -37.761 1.00 1.21 H new ATOM 0 HH22 ARG A 32 -2.010 -21.941 -39.416 1.00 1.21 H new ATOM 470 N ILE A 33 3.352 -18.995 -34.405 1.00 40.04 N ATOM 471 CA ILE A 33 3.427 -17.548 -34.561 1.00 52.41 C ATOM 472 C ILE A 33 4.811 -17.026 -34.193 1.00 5.12 C ATOM 473 O ILE A 33 5.241 -15.980 -34.678 1.00 20.20 O ATOM 474 CB ILE A 33 2.374 -16.833 -33.694 1.00 12.02 C ATOM 475 CG1 ILE A 33 0.971 -17.337 -34.038 1.00 54.30 C ATOM 476 CG2 ILE A 33 2.464 -15.326 -33.886 1.00 35.43 C ATOM 477 CD1 ILE A 33 -0.109 -16.779 -33.138 1.00 14.13 C ATOM 0 H ILE A 33 2.744 -19.307 -33.648 1.00 40.04 H new ATOM 0 HA ILE A 33 3.228 -17.334 -35.611 1.00 52.41 H new ATOM 0 HB ILE A 33 2.574 -17.058 -32.646 1.00 12.02 H new ATOM 0 HG12 ILE A 33 0.743 -17.075 -35.071 1.00 54.30 H new ATOM 0 HG13 ILE A 33 0.959 -18.425 -33.975 1.00 54.30 H new ATOM 0 HG21 ILE A 33 1.713 -14.835 -33.267 1.00 35.43 H new ATOM 0 HG22 ILE A 33 3.456 -14.981 -33.596 1.00 35.43 H new ATOM 0 HG23 ILE A 33 2.287 -15.081 -34.933 1.00 35.43 H new ATOM 0 HD11 ILE A 33 -1.077 -17.179 -33.440 1.00 14.13 H new ATOM 0 HD12 ILE A 33 0.095 -17.063 -32.106 1.00 14.13 H new ATOM 0 HD13 ILE A 33 -0.124 -15.692 -33.219 1.00 14.13 H new ATOM 489 N ASN A 34 5.506 -17.763 -33.333 1.00 22.44 N ATOM 490 CA ASN A 34 6.844 -17.376 -32.900 1.00 11.22 C ATOM 491 C ASN A 34 7.838 -17.474 -34.053 1.00 4.13 C ATOM 492 O ASN A 34 8.512 -16.500 -34.389 1.00 62.12 O ATOM 493 CB ASN A 34 7.303 -18.260 -31.739 1.00 21.12 C ATOM 494 CG ASN A 34 7.536 -17.469 -30.466 1.00 41.23 C ATOM 495 OD1 ASN A 34 8.644 -17.446 -29.930 1.00 61.22 O ATOM 496 ND2 ASN A 34 6.489 -16.815 -29.977 1.00 3.35 N ATOM 0 H ASN A 34 5.165 -18.632 -32.922 1.00 22.44 H new ATOM 0 HA ASN A 34 6.805 -16.340 -32.565 1.00 11.22 H new ATOM 0 HB2 ASN A 34 6.553 -19.029 -31.553 1.00 21.12 H new ATOM 0 HB3 ASN A 34 8.223 -18.773 -32.018 1.00 21.12 H new ATOM 0 HD21 ASN A 34 6.585 -16.265 -29.123 1.00 3.35 H new ATOM 0 HD22 ASN A 34 5.589 -16.863 -30.455 1.00 3.35 H new ATOM 503 N ARG A 35 7.924 -18.656 -34.654 1.00 52.12 N ATOM 504 CA ARG A 35 8.836 -18.882 -35.769 1.00 0.31 C ATOM 505 C ARG A 35 8.479 -17.988 -36.953 1.00 4.31 C ATOM 506 O ARG A 35 9.337 -17.648 -37.769 1.00 14.33 O ATOM 507 CB ARG A 35 8.800 -20.350 -36.196 1.00 33.31 C ATOM 508 CG ARG A 35 7.402 -20.859 -36.510 1.00 42.21 C ATOM 509 CD ARG A 35 7.446 -22.126 -37.349 1.00 22.41 C ATOM 510 NE ARG A 35 7.415 -23.331 -36.523 1.00 45.50 N ATOM 511 CZ ARG A 35 7.219 -24.551 -37.010 1.00 4.21 C ATOM 512 NH1 ARG A 35 7.038 -24.728 -38.311 1.00 40.33 N ATOM 513 NH2 ARG A 35 7.205 -25.597 -36.194 1.00 70.43 N ATOM 0 H ARG A 35 7.373 -19.472 -34.388 1.00 52.12 H new ATOM 0 HA ARG A 35 9.844 -18.632 -35.438 1.00 0.31 H new ATOM 0 HB2 ARG A 35 9.431 -20.479 -37.076 1.00 33.31 H new ATOM 0 HB3 ARG A 35 9.230 -20.961 -35.403 1.00 33.31 H new ATOM 0 HG2 ARG A 35 6.868 -21.055 -35.580 1.00 42.21 H new ATOM 0 HG3 ARG A 35 6.844 -20.088 -37.042 1.00 42.21 H new ATOM 0 HD2 ARG A 35 6.600 -22.135 -38.036 1.00 22.41 H new ATOM 0 HD3 ARG A 35 8.350 -22.127 -37.957 1.00 22.41 H new ATOM 0 HE ARG A 35 7.551 -23.230 -35.517 1.00 45.50 H new ATOM 0 HH11 ARG A 35 7.049 -23.926 -38.941 1.00 40.33 H new ATOM 0 HH12 ARG A 35 6.888 -25.666 -38.682 1.00 40.33 H new ATOM 0 HH21 ARG A 35 7.345 -25.464 -35.192 1.00 70.43 H new ATOM 0 HH22 ARG A 35 7.054 -26.534 -36.568 1.00 70.43 H new ATOM 527 N LYS A 36 7.209 -17.610 -37.041 1.00 35.30 N ATOM 528 CA LYS A 36 6.737 -16.755 -38.124 1.00 20.31 C ATOM 529 C LYS A 36 7.243 -15.327 -37.949 1.00 50.00 C ATOM 530 O LYS A 36 7.587 -14.656 -38.922 1.00 51.50 O ATOM 531 CB LYS A 36 5.208 -16.763 -38.178 1.00 54.22 C ATOM 532 CG LYS A 36 4.642 -16.174 -39.459 1.00 14.54 C ATOM 533 CD LYS A 36 3.634 -15.074 -39.168 1.00 74.25 C ATOM 534 CE LYS A 36 4.320 -13.738 -38.931 1.00 55.51 C ATOM 535 NZ LYS A 36 3.336 -12.641 -38.711 1.00 43.12 N ATOM 0 H LYS A 36 6.487 -17.883 -36.374 1.00 35.30 H new ATOM 0 HA LYS A 36 7.129 -17.148 -39.062 1.00 20.31 H new ATOM 0 HB2 LYS A 36 4.854 -17.789 -38.072 1.00 54.22 H new ATOM 0 HB3 LYS A 36 4.820 -16.203 -37.328 1.00 54.22 H new ATOM 0 HG2 LYS A 36 5.454 -15.774 -40.066 1.00 14.54 H new ATOM 0 HG3 LYS A 36 4.165 -16.961 -40.043 1.00 14.54 H new ATOM 0 HD2 LYS A 36 2.940 -14.985 -40.004 1.00 74.25 H new ATOM 0 HD3 LYS A 36 3.044 -15.342 -38.291 1.00 74.25 H new ATOM 0 HE2 LYS A 36 4.977 -13.816 -38.065 1.00 55.51 H new ATOM 0 HE3 LYS A 36 4.949 -13.496 -39.788 1.00 55.51 H new ATOM 0 HZ1 LYS A 36 3.843 -11.747 -38.553 1.00 43.12 H new ATOM 0 HZ2 LYS A 36 2.725 -12.550 -39.548 1.00 43.12 H new ATOM 0 HZ3 LYS A 36 2.752 -12.860 -37.878 1.00 43.12 H new ATOM 549 N LYS A 37 7.287 -14.868 -36.703 1.00 23.32 N ATOM 550 CA LYS A 37 7.754 -13.521 -36.399 1.00 51.32 C ATOM 551 C LYS A 37 9.278 -13.456 -36.414 1.00 31.44 C ATOM 552 O LYS A 37 9.866 -12.557 -37.015 1.00 22.42 O ATOM 553 CB LYS A 37 7.227 -13.072 -35.034 1.00 51.44 C ATOM 554 CG LYS A 37 6.459 -11.762 -35.080 1.00 3.32 C ATOM 555 CD LYS A 37 5.257 -11.787 -34.151 1.00 70.50 C ATOM 556 CE LYS A 37 4.110 -10.954 -34.701 1.00 10.51 C ATOM 557 NZ LYS A 37 2.901 -11.035 -33.836 1.00 14.12 N ATOM 0 H LYS A 37 7.004 -15.410 -35.886 1.00 23.32 H new ATOM 0 HA LYS A 37 7.372 -12.849 -37.168 1.00 51.32 H new ATOM 0 HB2 LYS A 37 6.579 -13.850 -34.630 1.00 51.44 H new ATOM 0 HB3 LYS A 37 8.066 -12.968 -34.346 1.00 51.44 H new ATOM 0 HG2 LYS A 37 7.120 -10.942 -34.799 1.00 3.32 H new ATOM 0 HG3 LYS A 37 6.127 -11.569 -36.100 1.00 3.32 H new ATOM 0 HD2 LYS A 37 4.926 -12.816 -34.010 1.00 70.50 H new ATOM 0 HD3 LYS A 37 5.546 -11.408 -33.171 1.00 70.50 H new ATOM 0 HE2 LYS A 37 4.425 -9.914 -34.788 1.00 10.51 H new ATOM 0 HE3 LYS A 37 3.861 -11.297 -35.705 1.00 10.51 H new ATOM 0 HZ1 LYS A 37 2.142 -10.454 -34.245 1.00 14.12 H new ATOM 0 HZ2 LYS A 37 2.585 -12.024 -33.773 1.00 14.12 H new ATOM 0 HZ3 LYS A 37 3.131 -10.684 -32.884 1.00 14.12 H new ATOM 571 N LYS A 38 9.912 -14.416 -35.749 1.00 62.31 N ATOM 572 CA LYS A 38 11.368 -14.471 -35.687 1.00 70.23 C ATOM 573 C LYS A 38 11.946 -15.049 -36.975 1.00 72.31 C ATOM 574 O LYS A 38 13.162 -15.171 -37.122 1.00 24.34 O ATOM 575 CB LYS A 38 11.817 -15.314 -34.491 1.00 53.21 C ATOM 576 CG LYS A 38 11.995 -14.511 -33.214 1.00 54.11 C ATOM 577 CD LYS A 38 11.708 -15.352 -31.982 1.00 31.51 C ATOM 578 CE LYS A 38 11.723 -14.510 -30.716 1.00 12.13 C ATOM 579 NZ LYS A 38 11.227 -15.272 -29.536 1.00 54.14 N ATOM 0 H LYS A 38 9.440 -15.167 -35.245 1.00 62.31 H new ATOM 0 HA LYS A 38 11.740 -13.454 -35.567 1.00 70.23 H new ATOM 0 HB2 LYS A 38 11.084 -16.101 -34.316 1.00 53.21 H new ATOM 0 HB3 LYS A 38 12.759 -15.805 -34.736 1.00 53.21 H new ATOM 0 HG2 LYS A 38 13.014 -14.127 -33.164 1.00 54.11 H new ATOM 0 HG3 LYS A 38 11.329 -13.648 -33.230 1.00 54.11 H new ATOM 0 HD2 LYS A 38 10.736 -15.834 -32.088 1.00 31.51 H new ATOM 0 HD3 LYS A 38 12.451 -16.146 -31.901 1.00 31.51 H new ATOM 0 HE2 LYS A 38 12.738 -14.162 -30.523 1.00 12.13 H new ATOM 0 HE3 LYS A 38 11.105 -13.624 -30.862 1.00 12.13 H new ATOM 0 HZ1 LYS A 38 10.900 -14.607 -28.806 1.00 54.14 H new ATOM 0 HZ2 LYS A 38 10.437 -15.884 -29.825 1.00 54.14 H new ATOM 0 HZ3 LYS A 38 11.996 -15.857 -29.152 1.00 54.14 H new ATOM 593 N HIS A 39 11.066 -15.403 -37.907 1.00 0.31 N ATOM 594 CA HIS A 39 11.490 -15.966 -39.184 1.00 34.01 C ATOM 595 C HIS A 39 12.406 -17.167 -38.971 1.00 21.04 C ATOM 596 O HIS A 39 12.055 -18.109 -38.259 1.00 2.33 O ATOM 597 CB HIS A 39 12.206 -14.906 -40.021 1.00 12.43 C ATOM 598 CG HIS A 39 12.516 -15.353 -41.416 1.00 53.52 C ATOM 599 ND1 HIS A 39 11.793 -14.941 -42.516 1.00 72.51 N ATOM 600 CD2 HIS A 39 13.479 -16.179 -41.888 1.00 13.51 C ATOM 601 CE1 HIS A 39 12.297 -15.497 -43.604 1.00 15.31 C ATOM 602 NE2 HIS A 39 13.321 -16.252 -43.250 1.00 51.21 N ATOM 0 H HIS A 39 10.056 -15.310 -37.802 1.00 0.31 H new ATOM 0 HA HIS A 39 10.601 -16.300 -39.718 1.00 34.01 H new ATOM 0 HB2 HIS A 39 11.587 -14.010 -40.065 1.00 12.43 H new ATOM 0 HB3 HIS A 39 13.135 -14.628 -39.523 1.00 12.43 H new ATOM 0 HD2 HIS A 39 14.231 -16.686 -41.302 1.00 13.51 H new ATOM 0 HE1 HIS A 39 11.933 -15.358 -44.611 1.00 15.31 H new ATOM 0 HE2 HIS A 39 13.901 -16.800 -43.885 1.00 51.21 H new