USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 199 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 15 CYS SG : rot 130:sc= -4.1 USER MOD Set 1.2: A 19 SER OG : rot 75:sc= 0.234 USER MOD Set 1.3: A 24 CYS SG : rot 73:sc= 0.619 USER MOD Set 1.4: A 30 CYS SG : rot 35:sc= -0.0525 USER MOD Set 1.5: A 34 HIS : no HD1:sc= -28.7! C(o=-32!,f=-33!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -35:sc= 1.16 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.016 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 113 N LYS A 11 65.631 -5.723 -5.930 1.00 0.00 N ATOM 114 CA LYS A 11 66.925 -5.104 -5.798 1.00 0.00 C ATOM 115 C LYS A 11 67.762 -5.802 -4.739 1.00 0.00 C ATOM 116 O LYS A 11 67.430 -6.895 -4.280 1.00 0.00 O ATOM 117 CB LYS A 11 66.770 -3.628 -5.453 1.00 0.00 C ATOM 118 CG LYS A 11 65.587 -2.970 -6.136 1.00 0.00 C ATOM 119 CD LYS A 11 65.974 -1.630 -6.732 1.00 0.00 C ATOM 120 CE LYS A 11 66.386 -1.774 -8.186 1.00 0.00 C ATOM 121 NZ LYS A 11 67.071 -0.554 -8.690 1.00 0.00 N ATOM 0 HA LYS A 11 67.441 -5.196 -6.754 1.00 0.00 H new ATOM 0 HB2 LYS A 11 66.660 -3.525 -4.373 1.00 0.00 H new ATOM 0 HB3 LYS A 11 67.681 -3.100 -5.733 1.00 0.00 H new ATOM 0 HG2 LYS A 11 65.207 -3.624 -6.921 1.00 0.00 H new ATOM 0 HG3 LYS A 11 64.779 -2.832 -5.417 1.00 0.00 H new ATOM 0 HD2 LYS A 11 65.134 -0.939 -6.656 1.00 0.00 H new ATOM 0 HD3 LYS A 11 66.795 -1.198 -6.160 1.00 0.00 H new ATOM 0 HE2 LYS A 11 67.049 -2.633 -8.293 1.00 0.00 H new ATOM 0 HE3 LYS A 11 65.505 -1.974 -8.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 67.337 -0.691 -9.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 66.430 0.261 -8.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 67.926 -0.377 -8.125 1.00 0.00 H new ATOM 135 N THR A 12 68.848 -5.153 -4.358 1.00 0.00 N ATOM 136 CA THR A 12 69.751 -5.693 -3.354 1.00 0.00 C ATOM 137 C THR A 12 70.001 -4.683 -2.241 1.00 0.00 C ATOM 138 O THR A 12 71.002 -4.768 -1.530 1.00 0.00 O ATOM 139 CB THR A 12 71.080 -6.085 -4.005 1.00 0.00 C ATOM 140 OG1 THR A 12 72.040 -6.464 -3.031 1.00 0.00 O ATOM 141 CG2 THR A 12 71.683 -4.975 -4.838 1.00 0.00 C ATOM 0 H THR A 12 69.128 -4.246 -4.731 1.00 0.00 H new ATOM 0 HA THR A 12 69.284 -6.576 -2.917 1.00 0.00 H new ATOM 0 HB THR A 12 70.840 -6.925 -4.657 1.00 0.00 H new ATOM 0 HG1 THR A 12 71.918 -5.922 -2.223 1.00 0.00 H new ATOM 0 HG21 THR A 12 72.623 -5.315 -5.272 1.00 0.00 H new ATOM 0 HG22 THR A 12 70.992 -4.703 -5.636 1.00 0.00 H new ATOM 0 HG23 THR A 12 71.869 -4.106 -4.207 1.00 0.00 H new ATOM 149 N GLU A 13 69.119 -3.703 -2.109 1.00 0.00 N ATOM 150 CA GLU A 13 69.284 -2.683 -1.102 1.00 0.00 C ATOM 151 C GLU A 13 68.394 -2.938 0.116 1.00 0.00 C ATOM 152 O GLU A 13 67.840 -4.025 0.263 1.00 0.00 O ATOM 153 CB GLU A 13 69.035 -1.310 -1.703 1.00 0.00 C ATOM 154 CG GLU A 13 70.303 -0.505 -1.942 1.00 0.00 C ATOM 155 CD GLU A 13 70.126 0.571 -2.998 1.00 0.00 C ATOM 156 OE1 GLU A 13 69.899 0.218 -4.175 1.00 0.00 O ATOM 157 OE2 GLU A 13 70.220 1.768 -2.650 1.00 0.00 O ATOM 0 H GLU A 13 68.286 -3.599 -2.688 1.00 0.00 H new ATOM 0 HA GLU A 13 70.314 -2.719 -0.746 1.00 0.00 H new ATOM 0 HB2 GLU A 13 68.507 -1.428 -2.649 1.00 0.00 H new ATOM 0 HB3 GLU A 13 68.378 -0.747 -1.040 1.00 0.00 H new ATOM 0 HG2 GLU A 13 70.615 -0.041 -1.006 1.00 0.00 H new ATOM 0 HG3 GLU A 13 71.104 -1.179 -2.247 1.00 0.00 H new ATOM 164 N LEU A 14 68.302 -1.955 1.017 1.00 0.00 N ATOM 165 CA LEU A 14 67.516 -2.120 2.240 1.00 0.00 C ATOM 166 C LEU A 14 67.217 -0.797 2.934 1.00 0.00 C ATOM 167 O LEU A 14 67.945 0.183 2.790 1.00 0.00 O ATOM 168 CB LEU A 14 68.264 -3.017 3.227 1.00 0.00 C ATOM 169 CG LEU A 14 69.765 -2.743 3.350 1.00 0.00 C ATOM 170 CD1 LEU A 14 70.496 -3.231 2.120 1.00 0.00 C ATOM 171 CD2 LEU A 14 70.023 -1.260 3.549 1.00 0.00 C ATOM 0 H LEU A 14 68.757 -1.047 0.923 1.00 0.00 H new ATOM 0 HA LEU A 14 66.570 -2.570 1.938 1.00 0.00 H new ATOM 0 HB2 LEU A 14 67.809 -2.905 4.211 1.00 0.00 H new ATOM 0 HB3 LEU A 14 68.124 -4.056 2.927 1.00 0.00 H new ATOM 0 HG LEU A 14 70.138 -3.284 4.220 1.00 0.00 H new ATOM 0 HD11 LEU A 14 71.562 -3.028 2.225 1.00 0.00 H new ATOM 0 HD12 LEU A 14 70.341 -4.304 2.006 1.00 0.00 H new ATOM 0 HD13 LEU A 14 70.113 -2.714 1.240 1.00 0.00 H new ATOM 0 HD21 LEU A 14 71.096 -1.086 3.634 1.00 0.00 H new ATOM 0 HD22 LEU A 14 69.632 -0.705 2.696 1.00 0.00 H new ATOM 0 HD23 LEU A 14 69.527 -0.923 4.459 1.00 0.00 H new ATOM 183 N CYS A 15 66.147 -0.804 3.717 1.00 0.00 N ATOM 184 CA CYS A 15 65.720 0.352 4.479 1.00 0.00 C ATOM 185 C CYS A 15 66.631 0.514 5.707 1.00 0.00 C ATOM 186 O CYS A 15 66.321 -0.016 6.774 1.00 0.00 O ATOM 187 CB CYS A 15 64.244 0.145 4.904 1.00 0.00 C ATOM 188 SG CYS A 15 63.391 1.597 5.626 1.00 0.00 S ATOM 0 H CYS A 15 65.549 -1.621 3.839 1.00 0.00 H new ATOM 0 HA CYS A 15 65.792 1.259 3.879 1.00 0.00 H new ATOM 0 HB2 CYS A 15 63.680 -0.183 4.031 1.00 0.00 H new ATOM 0 HB3 CYS A 15 64.208 -0.667 5.630 1.00 0.00 H new ATOM 0 HG CYS A 15 62.251 1.773 5.026 1.00 0.00 H new ATOM 193 N ARG A 16 67.763 1.228 5.564 1.00 0.00 N ATOM 194 CA ARG A 16 68.694 1.399 6.667 1.00 0.00 C ATOM 195 C ARG A 16 68.176 2.400 7.711 1.00 0.00 C ATOM 196 O ARG A 16 67.294 2.080 8.509 1.00 0.00 O ATOM 197 CB ARG A 16 70.071 1.848 6.139 1.00 0.00 C ATOM 198 CG ARG A 16 71.065 0.722 5.923 1.00 0.00 C ATOM 199 CD ARG A 16 71.210 -0.150 7.158 1.00 0.00 C ATOM 200 NE ARG A 16 72.301 0.294 8.023 1.00 0.00 N ATOM 201 CZ ARG A 16 73.492 -0.301 8.093 1.00 0.00 C ATOM 202 NH1 ARG A 16 73.751 -1.378 7.363 1.00 0.00 N ATOM 203 NH2 ARG A 16 74.429 0.182 8.896 1.00 0.00 N ATOM 0 H ARG A 16 68.043 1.688 4.698 1.00 0.00 H new ATOM 0 HA ARG A 16 68.793 0.432 7.161 1.00 0.00 H new ATOM 0 HB2 ARG A 16 69.929 2.375 5.196 1.00 0.00 H new ATOM 0 HB3 ARG A 16 70.499 2.563 6.842 1.00 0.00 H new ATOM 0 HG2 ARG A 16 70.742 0.109 5.082 1.00 0.00 H new ATOM 0 HG3 ARG A 16 72.036 1.141 5.658 1.00 0.00 H new ATOM 0 HD2 ARG A 16 70.276 -0.139 7.720 1.00 0.00 H new ATOM 0 HD3 ARG A 16 71.387 -1.182 6.853 1.00 0.00 H new ATOM 0 HE ARG A 16 72.141 1.112 8.611 1.00 0.00 H new ATOM 0 HH11 ARG A 16 73.036 -1.757 6.742 1.00 0.00 H new ATOM 0 HH12 ARG A 16 74.665 -1.827 7.423 1.00 0.00 H new ATOM 0 HH21 ARG A 16 74.239 1.010 9.461 1.00 0.00 H new ATOM 0 HH22 ARG A 16 75.340 -0.274 8.949 1.00 0.00 H new ATOM 217 N THR A 17 68.743 3.610 7.698 1.00 0.00 N ATOM 218 CA THR A 17 68.368 4.668 8.634 1.00 0.00 C ATOM 219 C THR A 17 67.019 5.265 8.255 1.00 0.00 C ATOM 220 O THR A 17 66.366 5.942 9.046 1.00 0.00 O ATOM 221 CB THR A 17 69.436 5.766 8.663 1.00 0.00 C ATOM 222 OG1 THR A 17 69.169 6.703 9.694 1.00 0.00 O ATOM 223 CG2 THR A 17 69.547 6.537 7.366 1.00 0.00 C ATOM 0 H THR A 17 69.473 3.881 7.039 1.00 0.00 H new ATOM 0 HA THR A 17 68.290 4.228 9.628 1.00 0.00 H new ATOM 0 HB THR A 17 70.376 5.241 8.836 1.00 0.00 H new ATOM 0 HG1 THR A 17 69.864 7.394 9.696 1.00 0.00 H new ATOM 0 HG21 THR A 17 70.322 7.297 7.460 1.00 0.00 H new ATOM 0 HG22 THR A 17 69.805 5.853 6.557 1.00 0.00 H new ATOM 0 HG23 THR A 17 68.593 7.017 7.145 1.00 0.00 H new ATOM 231 N TYR A 18 66.633 4.999 7.028 1.00 0.00 N ATOM 232 CA TYR A 18 65.401 5.467 6.449 1.00 0.00 C ATOM 233 C TYR A 18 64.184 5.053 7.274 1.00 0.00 C ATOM 234 O TYR A 18 63.241 5.827 7.452 1.00 0.00 O ATOM 235 CB TYR A 18 65.334 4.833 5.080 1.00 0.00 C ATOM 236 CG TYR A 18 66.251 5.467 4.063 1.00 0.00 C ATOM 237 CD1 TYR A 18 67.529 5.892 4.401 1.00 0.00 C ATOM 238 CD2 TYR A 18 65.818 5.682 2.773 1.00 0.00 C ATOM 239 CE1 TYR A 18 68.348 6.503 3.467 1.00 0.00 C ATOM 240 CE2 TYR A 18 66.620 6.303 1.839 1.00 0.00 C ATOM 241 CZ TYR A 18 67.887 6.708 2.189 1.00 0.00 C ATOM 242 OH TYR A 18 68.696 7.332 1.262 1.00 0.00 O ATOM 0 H TYR A 18 67.188 4.432 6.387 1.00 0.00 H new ATOM 0 HA TYR A 18 65.385 6.556 6.411 1.00 0.00 H new ATOM 0 HB2 TYR A 18 65.583 3.775 5.168 1.00 0.00 H new ATOM 0 HB3 TYR A 18 64.309 4.890 4.715 1.00 0.00 H new ATOM 0 HD1 TYR A 18 67.890 5.744 5.408 1.00 0.00 H new ATOM 0 HD2 TYR A 18 64.829 5.357 2.487 1.00 0.00 H new ATOM 0 HE1 TYR A 18 69.344 6.817 3.742 1.00 0.00 H new ATOM 0 HE2 TYR A 18 66.255 6.471 0.837 1.00 0.00 H new ATOM 0 HH TYR A 18 68.222 7.399 0.407 1.00 0.00 H new ATOM 252 N SER A 19 64.202 3.808 7.735 1.00 0.00 N ATOM 253 CA SER A 19 63.107 3.245 8.509 1.00 0.00 C ATOM 254 C SER A 19 62.843 4.038 9.780 1.00 0.00 C ATOM 255 O SER A 19 61.729 4.043 10.302 1.00 0.00 O ATOM 256 CB SER A 19 63.408 1.784 8.848 1.00 0.00 C ATOM 257 OG SER A 19 62.264 0.967 8.655 1.00 0.00 O ATOM 0 H SER A 19 64.977 3.162 7.582 1.00 0.00 H new ATOM 0 HA SER A 19 62.205 3.299 7.899 1.00 0.00 H new ATOM 0 HB2 SER A 19 64.225 1.424 8.223 1.00 0.00 H new ATOM 0 HB3 SER A 19 63.741 1.709 9.883 1.00 0.00 H new ATOM 0 HG SER A 19 62.116 0.833 7.696 1.00 0.00 H new ATOM 263 N GLU A 20 63.870 4.713 10.261 1.00 0.00 N ATOM 264 CA GLU A 20 63.752 5.523 11.465 1.00 0.00 C ATOM 265 C GLU A 20 62.823 6.705 11.222 1.00 0.00 C ATOM 266 O GLU A 20 61.971 7.019 12.051 1.00 0.00 O ATOM 267 CB GLU A 20 65.132 6.020 11.905 1.00 0.00 C ATOM 268 CG GLU A 20 65.574 5.468 13.248 1.00 0.00 C ATOM 269 CD GLU A 20 66.889 4.718 13.169 1.00 0.00 C ATOM 270 OE1 GLU A 20 66.885 3.559 12.704 1.00 0.00 O ATOM 271 OE2 GLU A 20 67.924 5.291 13.569 1.00 0.00 O ATOM 0 H GLU A 20 64.798 4.718 9.838 1.00 0.00 H new ATOM 0 HA GLU A 20 63.330 4.906 12.258 1.00 0.00 H new ATOM 0 HB2 GLU A 20 65.867 5.745 11.148 1.00 0.00 H new ATOM 0 HB3 GLU A 20 65.118 7.109 11.955 1.00 0.00 H new ATOM 0 HG2 GLU A 20 65.671 6.288 13.959 1.00 0.00 H new ATOM 0 HG3 GLU A 20 64.803 4.801 13.634 1.00 0.00 H new ATOM 278 N SER A 21 63.010 7.345 10.066 1.00 0.00 N ATOM 279 CA SER A 21 62.206 8.509 9.645 1.00 0.00 C ATOM 280 C SER A 21 62.998 9.410 8.694 1.00 0.00 C ATOM 281 O SER A 21 62.665 10.584 8.526 1.00 0.00 O ATOM 282 CB SER A 21 61.742 9.349 10.847 1.00 0.00 C ATOM 283 OG SER A 21 62.834 9.707 11.680 1.00 0.00 O ATOM 0 H SER A 21 63.724 7.075 9.389 1.00 0.00 H new ATOM 0 HA SER A 21 61.331 8.111 9.132 1.00 0.00 H new ATOM 0 HB2 SER A 21 61.242 10.250 10.492 1.00 0.00 H new ATOM 0 HB3 SER A 21 61.010 8.786 11.426 1.00 0.00 H new ATOM 0 HG SER A 21 62.509 10.241 12.434 1.00 0.00 H new ATOM 289 N GLY A 22 64.050 8.868 8.082 1.00 0.00 N ATOM 290 CA GLY A 22 64.864 9.650 7.180 1.00 0.00 C ATOM 291 C GLY A 22 64.160 10.022 5.893 1.00 0.00 C ATOM 292 O GLY A 22 63.452 11.030 5.827 1.00 0.00 O ATOM 0 H GLY A 22 64.349 7.900 8.199 1.00 0.00 H new ATOM 0 HA2 GLY A 22 65.180 10.561 7.687 1.00 0.00 H new ATOM 0 HA3 GLY A 22 65.767 9.089 6.941 1.00 0.00 H new ATOM 296 N ARG A 23 64.393 9.222 4.865 1.00 0.00 N ATOM 297 CA ARG A 23 63.817 9.466 3.543 1.00 0.00 C ATOM 298 C ARG A 23 62.856 8.377 3.117 1.00 0.00 C ATOM 299 O ARG A 23 61.696 8.625 2.788 1.00 0.00 O ATOM 300 CB ARG A 23 64.938 9.534 2.501 1.00 0.00 C ATOM 301 CG ARG A 23 64.481 9.940 1.105 1.00 0.00 C ATOM 302 CD ARG A 23 64.190 8.734 0.221 1.00 0.00 C ATOM 303 NE ARG A 23 63.904 9.133 -1.153 1.00 0.00 N ATOM 304 CZ ARG A 23 64.822 9.589 -1.996 1.00 0.00 C ATOM 305 NH1 ARG A 23 66.082 9.720 -1.603 1.00 0.00 N ATOM 306 NH2 ARG A 23 64.483 9.916 -3.235 1.00 0.00 N ATOM 0 H ARG A 23 64.981 8.390 4.917 1.00 0.00 H new ATOM 0 HA ARG A 23 63.269 10.406 3.607 1.00 0.00 H new ATOM 0 HB2 ARG A 23 65.692 10.243 2.843 1.00 0.00 H new ATOM 0 HB3 ARG A 23 65.421 8.559 2.442 1.00 0.00 H new ATOM 0 HG2 ARG A 23 63.585 10.556 1.183 1.00 0.00 H new ATOM 0 HG3 ARG A 23 65.250 10.554 0.637 1.00 0.00 H new ATOM 0 HD2 ARG A 23 65.045 8.058 0.234 1.00 0.00 H new ATOM 0 HD3 ARG A 23 63.341 8.182 0.625 1.00 0.00 H new ATOM 0 HE ARG A 23 62.943 9.057 -1.485 1.00 0.00 H new ATOM 0 HH11 ARG A 23 66.348 9.470 -0.650 1.00 0.00 H new ATOM 0 HH12 ARG A 23 66.785 10.071 -2.253 1.00 0.00 H new ATOM 0 HH21 ARG A 23 63.515 9.817 -3.542 1.00 0.00 H new ATOM 0 HH22 ARG A 23 65.190 10.266 -3.882 1.00 0.00 H new ATOM 320 N CYS A 24 63.394 7.183 3.082 1.00 0.00 N ATOM 321 CA CYS A 24 62.670 5.998 2.632 1.00 0.00 C ATOM 322 C CYS A 24 62.437 6.144 1.131 1.00 0.00 C ATOM 323 O CYS A 24 61.384 6.622 0.692 1.00 0.00 O ATOM 324 CB CYS A 24 61.338 5.810 3.352 1.00 0.00 C ATOM 325 SG CYS A 24 61.353 4.644 4.767 1.00 0.00 S ATOM 0 H CYS A 24 64.355 6.994 3.366 1.00 0.00 H new ATOM 0 HA CYS A 24 63.266 5.115 2.861 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.000 6.782 3.710 1.00 0.00 H new ATOM 0 HB3 CYS A 24 60.601 5.463 2.628 1.00 0.00 H new ATOM 0 HG CYS A 24 61.982 5.184 5.768 1.00 0.00 H new ATOM 330 N ARG A 25 63.461 5.782 0.355 1.00 0.00 N ATOM 331 CA ARG A 25 63.432 5.903 -1.102 1.00 0.00 C ATOM 332 C ARG A 25 62.130 5.356 -1.710 1.00 0.00 C ATOM 333 O ARG A 25 61.736 5.741 -2.808 1.00 0.00 O ATOM 334 CB ARG A 25 64.683 5.224 -1.673 1.00 0.00 C ATOM 335 CG ARG A 25 64.654 5.012 -3.169 1.00 0.00 C ATOM 336 CD ARG A 25 64.644 6.337 -3.907 1.00 0.00 C ATOM 337 NE ARG A 25 65.988 6.874 -4.079 1.00 0.00 N ATOM 338 CZ ARG A 25 66.954 6.268 -4.764 1.00 0.00 C ATOM 339 NH1 ARG A 25 66.739 5.097 -5.353 1.00 0.00 N ATOM 340 NH2 ARG A 25 68.143 6.841 -4.866 1.00 0.00 N ATOM 0 H ARG A 25 64.332 5.397 0.720 1.00 0.00 H new ATOM 0 HA ARG A 25 63.445 6.958 -1.376 1.00 0.00 H new ATOM 0 HB2 ARG A 25 65.555 5.827 -1.421 1.00 0.00 H new ATOM 0 HB3 ARG A 25 64.812 4.258 -1.184 1.00 0.00 H new ATOM 0 HG2 ARG A 25 65.523 4.429 -3.474 1.00 0.00 H new ATOM 0 HG3 ARG A 25 63.771 4.434 -3.441 1.00 0.00 H new ATOM 0 HD2 ARG A 25 64.178 6.205 -4.884 1.00 0.00 H new ATOM 0 HD3 ARG A 25 64.034 7.054 -3.357 1.00 0.00 H new ATOM 0 HE ARG A 25 66.202 7.773 -3.646 1.00 0.00 H new ATOM 0 HH11 ARG A 25 65.824 4.651 -5.283 1.00 0.00 H new ATOM 0 HH12 ARG A 25 67.489 4.643 -5.875 1.00 0.00 H new ATOM 0 HH21 ARG A 25 68.315 7.742 -4.421 1.00 0.00 H new ATOM 0 HH22 ARG A 25 68.888 6.381 -5.390 1.00 0.00 H new ATOM 354 N TYR A 26 61.456 4.502 -0.956 1.00 0.00 N ATOM 355 CA TYR A 26 60.166 3.922 -1.326 1.00 0.00 C ATOM 356 C TYR A 26 59.316 3.883 -0.052 1.00 0.00 C ATOM 357 O TYR A 26 58.819 2.837 0.348 1.00 0.00 O ATOM 358 CB TYR A 26 60.322 2.497 -1.887 1.00 0.00 C ATOM 359 CG TYR A 26 61.201 2.364 -3.114 1.00 0.00 C ATOM 360 CD1 TYR A 26 61.230 3.339 -4.099 1.00 0.00 C ATOM 361 CD2 TYR A 26 62.003 1.242 -3.278 1.00 0.00 C ATOM 362 CE1 TYR A 26 62.033 3.200 -5.212 1.00 0.00 C ATOM 363 CE2 TYR A 26 62.806 1.098 -4.386 1.00 0.00 C ATOM 364 CZ TYR A 26 62.822 2.078 -5.350 1.00 0.00 C ATOM 365 OH TYR A 26 63.626 1.934 -6.460 1.00 0.00 O ATOM 0 H TYR A 26 61.795 4.183 -0.048 1.00 0.00 H new ATOM 0 HA TYR A 26 59.701 4.523 -2.107 1.00 0.00 H new ATOM 0 HB2 TYR A 26 60.728 1.860 -1.101 1.00 0.00 H new ATOM 0 HB3 TYR A 26 59.332 2.112 -2.129 1.00 0.00 H new ATOM 0 HD1 TYR A 26 60.615 4.220 -3.993 1.00 0.00 H new ATOM 0 HD2 TYR A 26 61.996 0.470 -2.523 1.00 0.00 H new ATOM 0 HE1 TYR A 26 62.044 3.967 -5.972 1.00 0.00 H new ATOM 0 HE2 TYR A 26 63.422 0.218 -4.498 1.00 0.00 H new ATOM 0 HH TYR A 26 64.117 1.088 -6.401 1.00 0.00 H new ATOM 375 N GLY A 27 59.178 5.040 0.590 1.00 0.00 N ATOM 376 CA GLY A 27 58.444 5.145 1.856 1.00 0.00 C ATOM 377 C GLY A 27 57.210 4.268 1.983 1.00 0.00 C ATOM 378 O GLY A 27 56.875 3.843 3.087 1.00 0.00 O ATOM 0 H GLY A 27 59.565 5.923 0.256 1.00 0.00 H new ATOM 0 HA2 GLY A 27 59.126 4.899 2.670 1.00 0.00 H new ATOM 0 HA3 GLY A 27 58.144 6.184 1.994 1.00 0.00 H new ATOM 382 N ALA A 28 56.541 3.978 0.884 1.00 0.00 N ATOM 383 CA ALA A 28 55.355 3.127 0.929 1.00 0.00 C ATOM 384 C ALA A 28 55.589 1.812 0.193 1.00 0.00 C ATOM 385 O ALA A 28 54.790 0.881 0.293 1.00 0.00 O ATOM 386 CB ALA A 28 54.154 3.852 0.344 1.00 0.00 C ATOM 0 H ALA A 28 56.791 4.313 -0.046 1.00 0.00 H new ATOM 0 HA ALA A 28 55.151 2.897 1.975 1.00 0.00 H new ATOM 0 HB1 ALA A 28 53.280 3.202 0.386 1.00 0.00 H new ATOM 0 HB2 ALA A 28 53.960 4.758 0.919 1.00 0.00 H new ATOM 0 HB3 ALA A 28 54.359 4.117 -0.693 1.00 0.00 H new ATOM 392 N LYS A 29 56.676 1.758 -0.567 1.00 0.00 N ATOM 393 CA LYS A 29 57.016 0.597 -1.346 1.00 0.00 C ATOM 394 C LYS A 29 58.459 0.179 -1.164 1.00 0.00 C ATOM 395 O LYS A 29 59.079 -0.326 -2.103 1.00 0.00 O ATOM 396 CB LYS A 29 56.796 0.912 -2.808 1.00 0.00 C ATOM 397 CG LYS A 29 56.321 -0.281 -3.585 1.00 0.00 C ATOM 398 CD LYS A 29 55.007 -0.008 -4.295 1.00 0.00 C ATOM 399 CE LYS A 29 53.828 -0.100 -3.340 1.00 0.00 C ATOM 400 NZ LYS A 29 52.922 -1.233 -3.685 1.00 0.00 N ATOM 0 H LYS A 29 57.342 2.526 -0.654 1.00 0.00 H new ATOM 0 HA LYS A 29 56.382 -0.222 -1.007 1.00 0.00 H new ATOM 0 HB2 LYS A 29 56.065 1.715 -2.898 1.00 0.00 H new ATOM 0 HB3 LYS A 29 57.726 1.278 -3.242 1.00 0.00 H new ATOM 0 HG2 LYS A 29 57.078 -0.562 -4.317 1.00 0.00 H new ATOM 0 HG3 LYS A 29 56.200 -1.129 -2.911 1.00 0.00 H new ATOM 0 HD2 LYS A 29 55.035 0.984 -4.746 1.00 0.00 H new ATOM 0 HD3 LYS A 29 54.876 -0.723 -5.107 1.00 0.00 H new ATOM 0 HE2 LYS A 29 54.195 -0.225 -2.321 1.00 0.00 H new ATOM 0 HE3 LYS A 29 53.267 0.834 -3.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 52.131 -1.262 -3.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 52.552 -1.101 -4.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 53.451 -2.127 -3.637 1.00 0.00 H new ATOM 414 N CYS A 30 59.022 0.414 0.007 1.00 0.00 N ATOM 415 CA CYS A 30 60.428 0.083 0.197 1.00 0.00 C ATOM 416 C CYS A 30 60.691 -1.359 0.614 1.00 0.00 C ATOM 417 O CYS A 30 60.460 -1.756 1.756 1.00 0.00 O ATOM 418 CB CYS A 30 61.136 1.048 1.145 1.00 0.00 C ATOM 419 SG CYS A 30 60.542 1.079 2.870 1.00 0.00 S ATOM 0 H CYS A 30 58.551 0.818 0.816 1.00 0.00 H new ATOM 0 HA CYS A 30 60.856 0.196 -0.799 1.00 0.00 H new ATOM 0 HB2 CYS A 30 62.197 0.800 1.154 1.00 0.00 H new ATOM 0 HB3 CYS A 30 61.048 2.054 0.736 1.00 0.00 H new ATOM 0 HG CYS A 30 60.173 -0.116 3.224 1.00 0.00 H new ATOM 424 N GLN A 31 61.244 -2.105 -0.337 1.00 0.00 N ATOM 425 CA GLN A 31 61.644 -3.488 -0.139 1.00 0.00 C ATOM 426 C GLN A 31 63.166 -3.563 -0.215 1.00 0.00 C ATOM 427 O GLN A 31 63.785 -4.548 0.188 1.00 0.00 O ATOM 428 CB GLN A 31 61.036 -4.387 -1.206 1.00 0.00 C ATOM 429 CG GLN A 31 60.098 -5.436 -0.653 1.00 0.00 C ATOM 430 CD GLN A 31 60.296 -6.794 -1.301 1.00 0.00 C ATOM 431 OE1 GLN A 31 60.776 -7.733 -0.665 1.00 0.00 O ATOM 432 NE2 GLN A 31 59.935 -6.905 -2.574 1.00 0.00 N ATOM 0 H GLN A 31 61.428 -1.758 -1.278 1.00 0.00 H new ATOM 0 HA GLN A 31 61.290 -3.830 0.834 1.00 0.00 H new ATOM 0 HB2 GLN A 31 60.495 -3.770 -1.923 1.00 0.00 H new ATOM 0 HB3 GLN A 31 61.839 -4.882 -1.753 1.00 0.00 H new ATOM 0 HG2 GLN A 31 60.251 -5.525 0.423 1.00 0.00 H new ATOM 0 HG3 GLN A 31 59.068 -5.113 -0.803 1.00 0.00 H new ATOM 0 HE21 GLN A 31 59.541 -6.102 -3.064 1.00 0.00 H new ATOM 0 HE22 GLN A 31 60.052 -7.793 -3.062 1.00 0.00 H new ATOM 441 N PHE A 32 63.748 -2.487 -0.742 1.00 0.00 N ATOM 442 CA PHE A 32 65.179 -2.365 -0.906 1.00 0.00 C ATOM 443 C PHE A 32 65.552 -0.883 -0.986 1.00 0.00 C ATOM 444 O PHE A 32 65.075 -0.082 -0.181 1.00 0.00 O ATOM 445 CB PHE A 32 65.639 -3.101 -2.164 1.00 0.00 C ATOM 446 CG PHE A 32 65.439 -4.582 -2.121 1.00 0.00 C ATOM 447 CD1 PHE A 32 64.246 -5.151 -2.527 1.00 0.00 C ATOM 448 CD2 PHE A 32 66.468 -5.411 -1.707 1.00 0.00 C ATOM 449 CE1 PHE A 32 64.081 -6.523 -2.520 1.00 0.00 C ATOM 450 CE2 PHE A 32 66.310 -6.781 -1.694 1.00 0.00 C ATOM 451 CZ PHE A 32 65.116 -7.337 -2.101 1.00 0.00 C ATOM 0 H PHE A 32 63.227 -1.673 -1.067 1.00 0.00 H new ATOM 0 HA PHE A 32 65.679 -2.817 -0.050 1.00 0.00 H new ATOM 0 HB2 PHE A 32 65.101 -2.699 -3.023 1.00 0.00 H new ATOM 0 HB3 PHE A 32 66.697 -2.894 -2.325 1.00 0.00 H new ATOM 0 HD1 PHE A 32 63.435 -4.517 -2.853 1.00 0.00 H new ATOM 0 HD2 PHE A 32 67.406 -4.979 -1.390 1.00 0.00 H new ATOM 0 HE1 PHE A 32 63.146 -6.958 -2.841 1.00 0.00 H new ATOM 0 HE2 PHE A 32 67.119 -7.416 -1.366 1.00 0.00 H new ATOM 0 HZ PHE A 32 64.989 -8.410 -2.092 1.00 0.00 H new ATOM 461 N ALA A 33 66.387 -0.512 -1.959 1.00 0.00 N ATOM 462 CA ALA A 33 66.803 0.876 -2.117 1.00 0.00 C ATOM 463 C ALA A 33 67.195 1.466 -0.766 1.00 0.00 C ATOM 464 O ALA A 33 67.561 0.736 0.152 1.00 0.00 O ATOM 465 CB ALA A 33 65.689 1.680 -2.774 1.00 0.00 C ATOM 0 H ALA A 33 66.785 -1.153 -2.645 1.00 0.00 H new ATOM 0 HA ALA A 33 67.678 0.919 -2.765 1.00 0.00 H new ATOM 0 HB1 ALA A 33 66.007 2.716 -2.889 1.00 0.00 H new ATOM 0 HB2 ALA A 33 65.465 1.258 -3.754 1.00 0.00 H new ATOM 0 HB3 ALA A 33 64.796 1.642 -2.150 1.00 0.00 H new ATOM 471 N HIS A 34 67.122 2.781 -0.666 1.00 0.00 N ATOM 472 CA HIS A 34 67.454 3.500 0.562 1.00 0.00 C ATOM 473 C HIS A 34 68.977 3.607 0.771 1.00 0.00 C ATOM 474 O HIS A 34 69.761 3.333 -0.138 1.00 0.00 O ATOM 475 CB HIS A 34 66.835 2.811 1.787 1.00 0.00 C ATOM 476 CG HIS A 34 65.353 2.932 1.943 1.00 0.00 C ATOM 477 ND1 HIS A 34 64.432 3.148 0.941 1.00 0.00 N ATOM 478 CD2 HIS A 34 64.645 2.866 3.078 1.00 0.00 C ATOM 479 CE1 HIS A 34 63.216 3.211 1.525 1.00 0.00 C ATOM 480 NE2 HIS A 34 63.314 3.035 2.821 1.00 0.00 N ATOM 0 H HIS A 34 66.831 3.387 -1.433 1.00 0.00 H new ATOM 0 HA HIS A 34 67.042 4.503 0.455 1.00 0.00 H new ATOM 0 HB2 HIS A 34 67.088 1.752 1.747 1.00 0.00 H new ATOM 0 HB3 HIS A 34 67.306 3.218 2.682 1.00 0.00 H new ATOM 0 HD2 HIS A 34 65.067 2.702 4.059 1.00 0.00 H new ATOM 0 HE1 HIS A 34 62.290 3.383 0.997 1.00 0.00 H new ATOM 0 HE2 HIS A 34 62.552 3.026 3.499 1.00 0.00 H new ATOM 488 N GLY A 35 69.374 3.971 1.998 1.00 0.00 N ATOM 489 CA GLY A 35 70.767 4.099 2.360 1.00 0.00 C ATOM 490 C GLY A 35 71.552 2.827 2.185 1.00 0.00 C ATOM 491 O GLY A 35 71.401 1.884 2.960 1.00 0.00 O ATOM 0 H GLY A 35 68.728 4.182 2.758 1.00 0.00 H new ATOM 0 HA2 GLY A 35 71.221 4.883 1.754 1.00 0.00 H new ATOM 0 HA3 GLY A 35 70.836 4.419 3.400 1.00 0.00 H new ATOM 495 N LEU A 36 72.409 2.807 1.179 1.00 0.00 N ATOM 496 CA LEU A 36 73.246 1.653 0.908 1.00 0.00 C ATOM 497 C LEU A 36 72.428 0.376 0.832 1.00 0.00 C ATOM 498 O LEU A 36 71.294 0.304 1.305 1.00 0.00 O ATOM 499 CB LEU A 36 74.301 1.507 2.006 1.00 0.00 C ATOM 500 CG LEU A 36 75.582 0.772 1.597 1.00 0.00 C ATOM 501 CD1 LEU A 36 76.749 1.233 2.456 1.00 0.00 C ATOM 502 CD2 LEU A 36 75.399 -0.737 1.713 1.00 0.00 C ATOM 0 H LEU A 36 72.543 3.584 0.532 1.00 0.00 H new ATOM 0 HA LEU A 36 73.727 1.812 -0.057 1.00 0.00 H new ATOM 0 HB2 LEU A 36 74.571 2.502 2.361 1.00 0.00 H new ATOM 0 HB3 LEU A 36 73.853 0.979 2.848 1.00 0.00 H new ATOM 0 HG LEU A 36 75.798 1.010 0.555 1.00 0.00 H new ATOM 0 HD11 LEU A 36 77.653 0.704 2.156 1.00 0.00 H new ATOM 0 HD12 LEU A 36 76.896 2.305 2.325 1.00 0.00 H new ATOM 0 HD13 LEU A 36 76.536 1.021 3.504 1.00 0.00 H new ATOM 0 HD21 LEU A 36 76.320 -1.239 1.418 1.00 0.00 H new ATOM 0 HD22 LEU A 36 75.159 -0.996 2.744 1.00 0.00 H new ATOM 0 HD23 LEU A 36 74.587 -1.056 1.060 1.00 0.00 H new ATOM 514 N GLY A 37 73.017 -0.629 0.221 1.00 0.00 N ATOM 515 CA GLY A 37 72.361 -1.896 0.089 1.00 0.00 C ATOM 516 C GLY A 37 72.978 -2.770 -0.966 1.00 0.00 C ATOM 517 O GLY A 37 72.685 -2.639 -2.154 1.00 0.00 O ATOM 0 H GLY A 37 73.950 -0.586 -0.190 1.00 0.00 H new ATOM 0 HA2 GLY A 37 72.391 -2.416 1.047 1.00 0.00 H new ATOM 0 HA3 GLY A 37 71.311 -1.732 -0.152 1.00 0.00 H new