USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 359 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 51 SER OG : rot 77:sc= -1.08! USER MOD Set 1.2: A 52 HIS :FLIP no HD1:sc= -14.5! C(o=-17!,f=-16!) USER MOD Set 2.1: A 33 ASN : amide:sc= -0.134 K(o=-0.25,f=-5!) USER MOD Set 2.2: A 36 ASN : amide:sc= -0.114 X(o=-0.25,f=-0.5) USER MOD Single : A 9 SER OG : rot 79:sc= 0.0583 USER MOD Single : A 11 TYR OH : rot 28:sc= -1.5 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 125:sc= -3.78! USER MOD Single : A 20 TYR OH : rot 110:sc=-0.00834 USER MOD Single : A 26 SER OG : rot 178:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.147 X(o=-0.15,f=-0.56) USER MOD Single : A 29 LYS NZ :NH3+ 157:sc= -0.105 (180deg=-0.648) USER MOD Single : A 30 THR OG1 : rot 15:sc= 1.6 USER MOD Single : A 31 TYR OH : rot 149:sc= -1.15 USER MOD Single : A 34 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00411) USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 SER OG : rot -113:sc= 0.329 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0.32) USER MOD Single : A 47 THR OG1 : rot -37:sc= 0.233 USER MOD Single : A 49 THR OG1 : rot -86:sc= 0.0595 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 3.897 5.198 -1.201 1.00 0.00 N ATOM 70 CA VAL A 6 4.809 4.274 -1.931 1.00 0.00 C ATOM 71 C VAL A 6 4.416 4.231 -3.410 1.00 0.00 C ATOM 72 O VAL A 6 3.282 4.480 -3.767 1.00 0.00 O ATOM 73 CB VAL A 6 4.707 2.872 -1.327 1.00 0.00 C ATOM 74 CG1 VAL A 6 3.338 2.269 -1.651 1.00 0.00 C ATOM 75 CG2 VAL A 6 5.805 1.984 -1.915 1.00 0.00 C ATOM 0 HA VAL A 6 5.836 4.630 -1.842 1.00 0.00 H new ATOM 0 HB VAL A 6 4.827 2.935 -0.245 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.269 1.271 -1.219 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.554 2.900 -1.233 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.215 2.206 -2.732 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.734 0.985 -1.486 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.684 1.924 -2.997 1.00 0.00 H new ATOM 0 HG23 VAL A 6 6.781 2.410 -1.682 1.00 0.00 H new ATOM 85 N ASP A 7 5.347 3.921 -4.270 1.00 0.00 N ATOM 86 CA ASP A 7 5.032 3.869 -5.727 1.00 0.00 C ATOM 87 C ASP A 7 4.430 2.505 -6.079 1.00 0.00 C ATOM 88 O ASP A 7 5.063 1.479 -5.934 1.00 0.00 O ATOM 89 CB ASP A 7 6.321 4.080 -6.527 1.00 0.00 C ATOM 90 CG ASP A 7 5.975 4.382 -7.986 1.00 0.00 C ATOM 91 OD1 ASP A 7 4.829 4.191 -8.356 1.00 0.00 O ATOM 92 OD2 ASP A 7 6.864 4.802 -8.710 1.00 0.00 O ATOM 0 H ASP A 7 6.313 3.701 -4.027 1.00 0.00 H new ATOM 0 HA ASP A 7 4.313 4.651 -5.972 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.895 4.903 -6.101 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.948 3.190 -6.468 1.00 0.00 H new ATOM 97 N CYS A 8 3.211 2.487 -6.549 1.00 0.00 N ATOM 98 CA CYS A 8 2.571 1.191 -6.918 1.00 0.00 C ATOM 99 C CYS A 8 2.701 0.976 -8.429 1.00 0.00 C ATOM 100 O CYS A 8 1.736 0.695 -9.110 1.00 0.00 O ATOM 101 CB CYS A 8 1.089 1.227 -6.534 1.00 0.00 C ATOM 102 SG CYS A 8 0.936 1.463 -4.746 1.00 0.00 S ATOM 0 H CYS A 8 2.631 3.314 -6.693 1.00 0.00 H new ATOM 0 HA CYS A 8 3.063 0.375 -6.388 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.585 2.036 -7.063 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.602 0.298 -6.832 1.00 0.00 H new ATOM 107 N SER A 9 3.888 1.114 -8.957 1.00 0.00 N ATOM 108 CA SER A 9 4.079 0.925 -10.424 1.00 0.00 C ATOM 109 C SER A 9 4.139 -0.568 -10.746 1.00 0.00 C ATOM 110 O SER A 9 3.861 -0.988 -11.851 1.00 0.00 O ATOM 111 CB SER A 9 5.383 1.594 -10.860 1.00 0.00 C ATOM 112 OG SER A 9 5.111 2.921 -11.290 1.00 0.00 O ATOM 0 H SER A 9 4.733 1.349 -8.436 1.00 0.00 H new ATOM 0 HA SER A 9 3.243 1.376 -10.958 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.093 1.606 -10.033 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.844 1.025 -11.668 1.00 0.00 H new ATOM 0 HG SER A 9 5.000 3.502 -10.509 1.00 0.00 H new ATOM 118 N GLU A 10 4.496 -1.370 -9.786 1.00 0.00 N ATOM 119 CA GLU A 10 4.574 -2.839 -10.026 1.00 0.00 C ATOM 120 C GLU A 10 3.333 -3.508 -9.433 1.00 0.00 C ATOM 121 O GLU A 10 3.413 -4.536 -8.791 1.00 0.00 O ATOM 122 CB GLU A 10 5.829 -3.401 -9.354 1.00 0.00 C ATOM 123 CG GLU A 10 7.072 -2.756 -9.970 1.00 0.00 C ATOM 124 CD GLU A 10 7.560 -1.621 -9.066 1.00 0.00 C ATOM 125 OE1 GLU A 10 7.953 -1.910 -7.947 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.534 -0.485 -9.508 1.00 0.00 O ATOM 0 H GLU A 10 4.739 -1.073 -8.841 1.00 0.00 H new ATOM 0 HA GLU A 10 4.621 -3.035 -11.097 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.799 -3.206 -8.282 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.868 -4.483 -9.480 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.858 -3.501 -10.093 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.840 -2.370 -10.963 1.00 0.00 H new ATOM 133 N TYR A 11 2.186 -2.921 -9.636 1.00 0.00 N ATOM 134 CA TYR A 11 0.939 -3.494 -9.086 1.00 0.00 C ATOM 135 C TYR A 11 -0.117 -3.547 -10.197 1.00 0.00 C ATOM 136 O TYR A 11 0.038 -2.923 -11.226 1.00 0.00 O ATOM 137 CB TYR A 11 0.469 -2.596 -7.936 1.00 0.00 C ATOM 138 CG TYR A 11 1.242 -2.964 -6.690 1.00 0.00 C ATOM 139 CD1 TYR A 11 0.835 -4.051 -5.905 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.376 -2.226 -6.329 1.00 0.00 C ATOM 141 CE1 TYR A 11 1.564 -4.399 -4.760 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.102 -2.572 -5.182 1.00 0.00 C ATOM 143 CZ TYR A 11 2.696 -3.658 -4.398 1.00 0.00 C ATOM 144 OH TYR A 11 3.414 -4.001 -3.270 1.00 0.00 O ATOM 0 H TYR A 11 2.065 -2.058 -10.167 1.00 0.00 H new ATOM 0 HA TYR A 11 1.102 -4.505 -8.713 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.630 -1.547 -8.185 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.601 -2.724 -7.769 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.040 -4.620 -6.182 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.691 -1.390 -6.935 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.253 -5.239 -4.156 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.975 -2.001 -4.903 1.00 0.00 H new ATOM 0 HH TYR A 11 3.316 -4.961 -3.099 1.00 0.00 H new ATOM 154 N PRO A 12 -1.160 -4.290 -9.947 1.00 0.00 N ATOM 155 CA PRO A 12 -1.333 -5.039 -8.697 1.00 0.00 C ATOM 156 C PRO A 12 -0.681 -6.421 -8.794 1.00 0.00 C ATOM 157 O PRO A 12 -0.281 -6.860 -9.854 1.00 0.00 O ATOM 158 CB PRO A 12 -2.854 -5.161 -8.576 1.00 0.00 C ATOM 159 CG PRO A 12 -3.425 -4.997 -10.011 1.00 0.00 C ATOM 160 CD PRO A 12 -2.282 -4.442 -10.887 1.00 0.00 C ATOM 0 HA PRO A 12 -0.870 -4.554 -7.837 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.133 -6.127 -8.155 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.253 -4.396 -7.910 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.779 -5.953 -10.398 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.277 -4.318 -10.012 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.033 -5.125 -11.699 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.554 -3.490 -11.343 1.00 0.00 H new ATOM 168 N LYS A 13 -0.575 -7.106 -7.689 1.00 0.00 N ATOM 169 CA LYS A 13 0.047 -8.461 -7.701 1.00 0.00 C ATOM 170 C LYS A 13 -0.933 -9.462 -7.079 1.00 0.00 C ATOM 171 O LYS A 13 -1.640 -9.131 -6.148 1.00 0.00 O ATOM 172 CB LYS A 13 1.352 -8.443 -6.894 1.00 0.00 C ATOM 173 CG LYS A 13 1.878 -7.009 -6.774 1.00 0.00 C ATOM 174 CD LYS A 13 3.245 -7.022 -6.088 1.00 0.00 C ATOM 175 CE LYS A 13 4.317 -7.443 -7.095 1.00 0.00 C ATOM 176 NZ LYS A 13 5.516 -7.942 -6.363 1.00 0.00 N ATOM 0 H LYS A 13 -0.893 -6.785 -6.775 1.00 0.00 H new ATOM 0 HA LYS A 13 0.272 -8.753 -8.727 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.181 -8.860 -5.902 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.098 -9.073 -7.380 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.960 -6.557 -7.762 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.178 -6.400 -6.202 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.473 -6.033 -5.690 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.233 -7.711 -5.244 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.929 -8.221 -7.752 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.589 -6.598 -7.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.246 -8.229 -7.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.890 -7.187 -5.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.250 -8.759 -5.778 1.00 0.00 H new ATOM 190 N PRO A 14 -0.960 -10.653 -7.624 1.00 0.00 N ATOM 191 CA PRO A 14 -1.862 -11.726 -7.155 1.00 0.00 C ATOM 192 C PRO A 14 -1.322 -12.392 -5.889 1.00 0.00 C ATOM 193 O PRO A 14 -1.765 -13.454 -5.497 1.00 0.00 O ATOM 194 CB PRO A 14 -1.876 -12.714 -8.322 1.00 0.00 C ATOM 195 CG PRO A 14 -0.576 -12.461 -9.120 1.00 0.00 C ATOM 196 CD PRO A 14 -0.106 -11.041 -8.768 1.00 0.00 C ATOM 0 HA PRO A 14 -2.853 -11.356 -6.893 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.917 -13.742 -7.961 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.754 -12.562 -8.950 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.186 -13.196 -8.860 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.756 -12.554 -10.191 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.951 -11.025 -8.500 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.232 -10.359 -9.609 1.00 0.00 H new ATOM 204 N ALA A 15 -0.373 -11.778 -5.246 1.00 0.00 N ATOM 205 CA ALA A 15 0.193 -12.377 -4.003 1.00 0.00 C ATOM 206 C ALA A 15 1.295 -11.470 -3.449 1.00 0.00 C ATOM 207 O ALA A 15 1.954 -10.760 -4.183 1.00 0.00 O ATOM 208 CB ALA A 15 0.775 -13.754 -4.325 1.00 0.00 C ATOM 0 H ALA A 15 0.038 -10.887 -5.525 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.595 -12.479 -3.257 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.190 -14.195 -3.418 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.012 -14.399 -4.715 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.563 -13.651 -5.071 1.00 0.00 H new ATOM 214 N CYS A 16 1.500 -11.483 -2.158 1.00 0.00 N ATOM 215 CA CYS A 16 2.559 -10.617 -1.565 1.00 0.00 C ATOM 216 C CYS A 16 3.507 -11.457 -0.708 1.00 0.00 C ATOM 217 O CYS A 16 3.171 -12.540 -0.271 1.00 0.00 O ATOM 218 CB CYS A 16 1.921 -9.550 -0.671 1.00 0.00 C ATOM 219 SG CYS A 16 3.199 -8.381 -0.152 1.00 0.00 S ATOM 0 H CYS A 16 0.981 -12.054 -1.491 1.00 0.00 H new ATOM 0 HA CYS A 16 3.111 -10.145 -2.378 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.130 -9.029 -1.211 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.459 -10.015 0.200 1.00 0.00 H new ATOM 224 N THR A 17 4.683 -10.952 -0.447 1.00 0.00 N ATOM 225 CA THR A 17 5.641 -11.705 0.407 1.00 0.00 C ATOM 226 C THR A 17 5.045 -11.818 1.807 1.00 0.00 C ATOM 227 O THR A 17 3.849 -11.948 1.968 1.00 0.00 O ATOM 228 CB THR A 17 6.972 -10.953 0.476 1.00 0.00 C ATOM 229 OG1 THR A 17 6.869 -9.905 1.428 1.00 0.00 O ATOM 230 CG2 THR A 17 7.304 -10.369 -0.897 1.00 0.00 C ATOM 0 H THR A 17 5.020 -10.052 -0.789 1.00 0.00 H new ATOM 0 HA THR A 17 5.818 -12.696 -0.010 1.00 0.00 H new ATOM 0 HB THR A 17 7.764 -11.640 0.774 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.581 -9.998 2.095 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.252 -9.834 -0.845 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.382 -11.175 -1.626 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.515 -9.681 -1.200 1.00 0.00 H new ATOM 238 N LEU A 18 5.857 -11.774 2.824 1.00 0.00 N ATOM 239 CA LEU A 18 5.302 -11.885 4.198 1.00 0.00 C ATOM 240 C LEU A 18 5.875 -10.794 5.109 1.00 0.00 C ATOM 241 O LEU A 18 5.367 -10.559 6.187 1.00 0.00 O ATOM 242 CB LEU A 18 5.649 -13.258 4.769 1.00 0.00 C ATOM 243 CG LEU A 18 7.168 -13.434 4.791 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.720 -12.927 6.126 1.00 0.00 C ATOM 245 CD2 LEU A 18 7.510 -14.917 4.630 1.00 0.00 C ATOM 0 H LEU A 18 6.870 -11.667 2.765 1.00 0.00 H new ATOM 0 HA LEU A 18 4.220 -11.760 4.149 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.247 -13.356 5.777 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.191 -14.041 4.165 1.00 0.00 H new ATOM 0 HG LEU A 18 7.613 -12.866 3.974 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.803 -13.052 6.143 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.475 -11.872 6.244 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.276 -13.496 6.943 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.592 -15.045 4.645 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.066 -15.484 5.449 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.115 -15.280 3.681 1.00 0.00 H new ATOM 257 N GLU A 19 6.922 -10.119 4.708 1.00 0.00 N ATOM 258 CA GLU A 19 7.473 -9.065 5.591 1.00 0.00 C ATOM 259 C GLU A 19 6.353 -8.083 5.919 1.00 0.00 C ATOM 260 O GLU A 19 5.657 -7.583 5.059 1.00 0.00 O ATOM 261 CB GLU A 19 8.665 -8.359 4.924 1.00 0.00 C ATOM 262 CG GLU A 19 8.217 -7.527 3.720 1.00 0.00 C ATOM 263 CD GLU A 19 8.571 -8.263 2.428 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.902 -9.435 2.508 1.00 0.00 O ATOM 265 OE2 GLU A 19 8.508 -7.642 1.379 1.00 0.00 O ATOM 0 H GLU A 19 7.408 -10.253 3.821 1.00 0.00 H new ATOM 0 HA GLU A 19 7.848 -9.508 6.514 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.161 -7.714 5.650 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.397 -9.101 4.604 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.142 -7.350 3.767 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.702 -6.551 3.739 1.00 0.00 H new ATOM 272 N TYR A 20 6.142 -7.851 7.173 1.00 0.00 N ATOM 273 CA TYR A 20 5.034 -6.946 7.589 1.00 0.00 C ATOM 274 C TYR A 20 5.458 -5.488 7.491 1.00 0.00 C ATOM 275 O TYR A 20 6.374 -5.028 8.144 1.00 0.00 O ATOM 276 CB TYR A 20 4.618 -7.275 9.015 1.00 0.00 C ATOM 277 CG TYR A 20 3.278 -6.649 9.339 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.234 -6.667 8.398 1.00 0.00 C ATOM 279 CD2 TYR A 20 3.077 -6.062 10.593 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.996 -6.094 8.718 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.838 -5.492 10.910 1.00 0.00 C ATOM 282 CZ TYR A 20 0.799 -5.508 9.974 1.00 0.00 C ATOM 283 OH TYR A 20 -0.421 -4.946 10.288 1.00 0.00 O ATOM 0 H TYR A 20 6.688 -8.248 7.938 1.00 0.00 H new ATOM 0 HA TYR A 20 4.188 -7.098 6.919 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.560 -8.356 9.142 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.373 -6.912 9.712 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.386 -7.122 7.430 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.878 -6.049 11.317 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.193 -6.104 7.995 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.684 -5.039 11.879 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.872 -5.498 10.961 1.00 0.00 H new ATOM 293 N ARG A 21 4.761 -4.772 6.672 1.00 0.00 N ATOM 294 CA ARG A 21 5.029 -3.318 6.465 1.00 0.00 C ATOM 295 C ARG A 21 3.681 -2.665 6.158 1.00 0.00 C ATOM 296 O ARG A 21 3.430 -2.266 5.039 1.00 0.00 O ATOM 297 CB ARG A 21 5.972 -3.115 5.271 1.00 0.00 C ATOM 298 CG ARG A 21 7.196 -4.027 5.399 1.00 0.00 C ATOM 299 CD ARG A 21 8.217 -3.384 6.341 1.00 0.00 C ATOM 300 NE ARG A 21 8.596 -4.356 7.405 1.00 0.00 N ATOM 301 CZ ARG A 21 8.849 -3.931 8.613 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.331 -2.733 8.794 1.00 0.00 N ATOM 303 NH2 ARG A 21 8.618 -4.705 9.638 1.00 0.00 N ATOM 0 H ARG A 21 3.989 -5.139 6.115 1.00 0.00 H new ATOM 0 HA ARG A 21 5.498 -2.883 7.347 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.445 -3.331 4.342 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.290 -2.073 5.223 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.897 -5.003 5.781 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.643 -4.192 4.419 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.101 -3.079 5.782 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.797 -2.484 6.789 1.00 0.00 H new ATOM 0 HE ARG A 21 8.658 -5.351 7.190 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.510 -2.129 7.992 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.529 -2.400 9.738 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.240 -5.642 9.495 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.816 -4.373 10.582 1.00 0.00 H new ATOM 317 N PRO A 22 2.842 -2.621 7.164 1.00 0.00 N ATOM 318 CA PRO A 22 1.464 -2.095 7.048 1.00 0.00 C ATOM 319 C PRO A 22 1.410 -0.612 6.735 1.00 0.00 C ATOM 320 O PRO A 22 2.062 0.185 7.362 1.00 0.00 O ATOM 321 CB PRO A 22 0.850 -2.370 8.428 1.00 0.00 C ATOM 322 CG PRO A 22 2.035 -2.560 9.396 1.00 0.00 C ATOM 323 CD PRO A 22 3.209 -3.049 8.532 1.00 0.00 C ATOM 0 HA PRO A 22 0.933 -2.569 6.223 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.218 -1.541 8.745 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.221 -3.260 8.404 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.283 -1.625 9.899 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.793 -3.285 10.173 1.00 0.00 H new ATOM 0 HD2 PRO A 22 4.152 -2.605 8.851 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.328 -4.131 8.594 1.00 0.00 H new ATOM 331 N LEU A 23 0.611 -0.230 5.777 1.00 0.00 N ATOM 332 CA LEU A 23 0.499 1.208 5.467 1.00 0.00 C ATOM 333 C LEU A 23 -0.970 1.597 5.541 1.00 0.00 C ATOM 334 O LEU A 23 -1.823 0.935 4.982 1.00 0.00 O ATOM 335 CB LEU A 23 1.023 1.474 4.064 1.00 0.00 C ATOM 336 CG LEU A 23 2.249 0.605 3.810 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.099 -0.082 2.460 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.493 1.483 3.814 1.00 0.00 C ATOM 0 H LEU A 23 0.039 -0.851 5.204 1.00 0.00 H new ATOM 0 HA LEU A 23 1.083 1.791 6.178 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.250 1.256 3.327 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.281 2.527 3.953 1.00 0.00 H new ATOM 0 HG LEU A 23 2.342 -0.151 4.590 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.972 -0.706 2.270 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.203 -0.703 2.465 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.014 0.671 1.676 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.374 0.867 3.633 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.409 2.236 3.030 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.588 1.975 4.782 1.00 0.00 H new ATOM 350 N CYS A 24 -1.282 2.673 6.200 1.00 0.00 N ATOM 351 CA CYS A 24 -2.710 3.081 6.252 1.00 0.00 C ATOM 352 C CYS A 24 -3.000 3.732 4.915 1.00 0.00 C ATOM 353 O CYS A 24 -2.375 4.704 4.545 1.00 0.00 O ATOM 354 CB CYS A 24 -2.970 4.085 7.381 1.00 0.00 C ATOM 355 SG CYS A 24 -4.755 4.323 7.573 1.00 0.00 S ATOM 0 H CYS A 24 -0.627 3.277 6.696 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.349 2.219 6.445 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.538 3.721 8.313 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.487 5.036 7.156 1.00 0.00 H new ATOM 360 N GLY A 25 -3.901 3.194 4.160 1.00 0.00 N ATOM 361 CA GLY A 25 -4.161 3.789 2.835 1.00 0.00 C ATOM 362 C GLY A 25 -4.710 5.207 3.011 1.00 0.00 C ATOM 363 O GLY A 25 -4.617 5.787 4.074 1.00 0.00 O ATOM 0 H GLY A 25 -4.463 2.377 4.399 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.242 3.813 2.249 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.875 3.177 2.283 1.00 0.00 H new ATOM 367 N SER A 26 -5.300 5.766 1.985 1.00 0.00 N ATOM 368 CA SER A 26 -5.869 7.137 2.117 1.00 0.00 C ATOM 369 C SER A 26 -7.282 7.030 2.693 1.00 0.00 C ATOM 370 O SER A 26 -7.751 7.911 3.387 1.00 0.00 O ATOM 371 CB SER A 26 -5.927 7.812 0.746 1.00 0.00 C ATOM 372 OG SER A 26 -6.804 8.927 0.808 1.00 0.00 O ATOM 0 H SER A 26 -5.411 5.334 1.068 1.00 0.00 H new ATOM 0 HA SER A 26 -5.239 7.733 2.778 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.931 8.135 0.445 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.274 7.104 -0.006 1.00 0.00 H new ATOM 0 HG SER A 26 -6.817 9.382 -0.060 1.00 0.00 H new ATOM 378 N ASP A 27 -7.963 5.950 2.416 1.00 0.00 N ATOM 379 CA ASP A 27 -9.343 5.776 2.952 1.00 0.00 C ATOM 380 C ASP A 27 -9.276 5.526 4.463 1.00 0.00 C ATOM 381 O ASP A 27 -10.288 5.437 5.129 1.00 0.00 O ATOM 382 CB ASP A 27 -10.011 4.582 2.267 1.00 0.00 C ATOM 383 CG ASP A 27 -9.343 3.287 2.730 1.00 0.00 C ATOM 384 OD1 ASP A 27 -9.682 2.822 3.805 1.00 0.00 O ATOM 385 OD2 ASP A 27 -8.504 2.782 2.002 1.00 0.00 O ATOM 0 H ASP A 27 -7.622 5.180 1.841 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.924 6.677 2.758 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.074 4.561 2.506 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.930 4.678 1.184 1.00 0.00 H new ATOM 390 N ASN A 28 -8.086 5.411 5.001 1.00 0.00 N ATOM 391 CA ASN A 28 -7.925 5.172 6.466 1.00 0.00 C ATOM 392 C ASN A 28 -8.031 3.678 6.769 1.00 0.00 C ATOM 393 O ASN A 28 -8.209 3.280 7.904 1.00 0.00 O ATOM 394 CB ASN A 28 -9.002 5.927 7.248 1.00 0.00 C ATOM 395 CG ASN A 28 -8.504 6.201 8.669 1.00 0.00 C ATOM 396 OD1 ASN A 28 -7.404 6.682 8.856 1.00 0.00 O ATOM 397 ND2 ASN A 28 -9.274 5.914 9.684 1.00 0.00 N ATOM 0 H ASN A 28 -7.211 5.474 4.480 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.942 5.534 6.769 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.239 6.866 6.747 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.921 5.342 7.280 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.952 6.094 10.635 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.197 5.510 9.526 1.00 0.00 H new ATOM 404 N LYS A 29 -7.905 2.844 5.776 1.00 0.00 N ATOM 405 CA LYS A 29 -7.982 1.385 6.030 1.00 0.00 C ATOM 406 C LYS A 29 -6.565 0.837 6.112 1.00 0.00 C ATOM 407 O LYS A 29 -5.754 1.035 5.230 1.00 0.00 O ATOM 408 CB LYS A 29 -8.738 0.699 4.894 1.00 0.00 C ATOM 409 CG LYS A 29 -8.480 -0.806 4.937 1.00 0.00 C ATOM 410 CD LYS A 29 -9.807 -1.561 4.836 1.00 0.00 C ATOM 411 CE LYS A 29 -10.405 -1.736 6.232 1.00 0.00 C ATOM 412 NZ LYS A 29 -11.298 -0.582 6.537 1.00 0.00 N ATOM 0 H LYS A 29 -7.753 3.111 4.803 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.511 1.196 6.964 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.806 0.897 4.984 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.418 1.105 3.934 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.823 -1.095 4.117 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.970 -1.071 5.863 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.501 -1.013 4.198 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.649 -2.535 4.373 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.967 -2.669 6.285 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.610 -1.801 6.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.986 -0.859 7.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.728 0.216 6.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.804 -0.297 5.674 1.00 0.00 H new ATOM 426 N THR A 30 -6.260 0.154 7.169 1.00 0.00 N ATOM 427 CA THR A 30 -4.890 -0.403 7.314 1.00 0.00 C ATOM 428 C THR A 30 -4.657 -1.440 6.223 1.00 0.00 C ATOM 429 O THR A 30 -5.550 -2.170 5.842 1.00 0.00 O ATOM 430 CB THR A 30 -4.731 -1.062 8.688 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.846 -0.072 9.701 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.355 -1.733 8.777 1.00 0.00 C ATOM 0 H THR A 30 -6.897 -0.045 7.941 1.00 0.00 H new ATOM 0 HA THR A 30 -4.162 0.403 7.223 1.00 0.00 H new ATOM 0 HB THR A 30 -5.508 -1.814 8.825 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.236 0.742 9.320 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.241 -2.202 9.754 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.269 -2.491 7.999 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.575 -0.984 8.641 1.00 0.00 H new ATOM 440 N TYR A 31 -3.460 -1.521 5.727 1.00 0.00 N ATOM 441 CA TYR A 31 -3.160 -2.516 4.676 1.00 0.00 C ATOM 442 C TYR A 31 -2.036 -3.412 5.192 1.00 0.00 C ATOM 443 O TYR A 31 -0.980 -2.935 5.547 1.00 0.00 O ATOM 444 CB TYR A 31 -2.752 -1.803 3.376 1.00 0.00 C ATOM 445 CG TYR A 31 -4.001 -1.341 2.664 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.913 -2.281 2.171 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.252 0.028 2.503 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.073 -1.856 1.517 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.414 0.454 1.850 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.325 -0.487 1.356 1.00 0.00 C ATOM 451 OH TYR A 31 -7.471 -0.068 0.712 1.00 0.00 O ATOM 0 H TYR A 31 -2.673 -0.936 6.008 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.038 -3.121 4.452 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.107 -0.953 3.598 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.181 -2.478 2.738 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.720 -3.336 2.296 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.549 0.754 2.883 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.775 -2.583 1.136 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.608 1.509 1.727 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.760 0.792 1.084 1.00 0.00 H new ATOM 461 N GLY A 32 -2.283 -4.700 5.278 1.00 0.00 N ATOM 462 CA GLY A 32 -1.258 -5.647 5.819 1.00 0.00 C ATOM 463 C GLY A 32 0.151 -5.150 5.509 1.00 0.00 C ATOM 464 O GLY A 32 0.989 -5.058 6.381 1.00 0.00 O ATOM 0 H GLY A 32 -3.159 -5.137 4.993 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.384 -5.750 6.897 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.404 -6.636 5.385 1.00 0.00 H new ATOM 468 N ASN A 33 0.424 -4.810 4.284 1.00 0.00 N ATOM 469 CA ASN A 33 1.779 -4.311 3.971 1.00 0.00 C ATOM 470 C ASN A 33 1.768 -3.575 2.634 1.00 0.00 C ATOM 471 O ASN A 33 0.737 -3.157 2.147 1.00 0.00 O ATOM 472 CB ASN A 33 2.779 -5.475 3.948 1.00 0.00 C ATOM 473 CG ASN A 33 2.346 -6.536 2.938 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.444 -6.319 2.154 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.965 -7.688 2.928 1.00 0.00 N ATOM 0 H ASN A 33 -0.225 -4.856 3.498 1.00 0.00 H new ATOM 0 HA ASN A 33 2.090 -3.610 4.746 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.771 -5.104 3.691 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.852 -5.919 4.941 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.691 -8.408 2.260 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.722 -7.866 3.588 1.00 0.00 H new ATOM 482 N LYS A 34 2.916 -3.380 2.061 1.00 0.00 N ATOM 483 CA LYS A 34 3.000 -2.634 0.781 1.00 0.00 C ATOM 484 C LYS A 34 2.051 -3.202 -0.270 1.00 0.00 C ATOM 485 O LYS A 34 1.361 -2.465 -0.934 1.00 0.00 O ATOM 486 CB LYS A 34 4.432 -2.707 0.257 1.00 0.00 C ATOM 487 CG LYS A 34 4.721 -4.137 -0.207 1.00 0.00 C ATOM 488 CD LYS A 34 6.209 -4.283 -0.525 1.00 0.00 C ATOM 489 CE LYS A 34 6.409 -4.238 -2.042 1.00 0.00 C ATOM 490 NZ LYS A 34 6.748 -2.848 -2.455 1.00 0.00 N ATOM 0 H LYS A 34 3.809 -3.709 2.428 1.00 0.00 H new ATOM 0 HA LYS A 34 2.710 -1.601 0.971 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.567 -2.009 -0.569 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.134 -2.416 1.038 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.433 -4.847 0.569 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.126 -4.371 -1.090 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.775 -3.483 -0.048 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.588 -5.223 -0.124 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.206 -4.921 -2.335 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.503 -4.569 -2.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.917 -2.822 -3.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.959 -2.213 -2.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.605 -2.536 -1.955 1.00 0.00 H new ATOM 504 N CYS A 35 2.020 -4.487 -0.463 1.00 0.00 N ATOM 505 CA CYS A 35 1.123 -5.037 -1.501 1.00 0.00 C ATOM 506 C CYS A 35 -0.332 -4.734 -1.153 1.00 0.00 C ATOM 507 O CYS A 35 -1.025 -4.072 -1.891 1.00 0.00 O ATOM 508 CB CYS A 35 1.328 -6.542 -1.598 1.00 0.00 C ATOM 509 SG CYS A 35 3.094 -6.920 -1.534 1.00 0.00 S ATOM 0 H CYS A 35 2.573 -5.173 0.050 1.00 0.00 H new ATOM 0 HA CYS A 35 1.357 -4.574 -2.460 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.809 -7.043 -0.781 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.899 -6.918 -2.527 1.00 0.00 H new ATOM 514 N ASN A 36 -0.807 -5.220 -0.045 1.00 0.00 N ATOM 515 CA ASN A 36 -2.227 -4.960 0.323 1.00 0.00 C ATOM 516 C ASN A 36 -2.540 -3.462 0.211 1.00 0.00 C ATOM 517 O ASN A 36 -3.681 -3.074 0.065 1.00 0.00 O ATOM 518 CB ASN A 36 -2.482 -5.443 1.749 1.00 0.00 C ATOM 519 CG ASN A 36 -2.463 -6.972 1.759 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.498 -7.607 1.718 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.317 -7.593 1.807 1.00 0.00 N ATOM 0 H ASN A 36 -0.279 -5.784 0.621 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.878 -5.502 -0.363 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.720 -5.051 2.423 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.444 -5.075 2.107 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.289 -8.613 1.810 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.449 -7.059 1.841 1.00 0.00 H new ATOM 528 N PHE A 37 -1.545 -2.612 0.269 1.00 0.00 N ATOM 529 CA PHE A 37 -1.817 -1.147 0.156 1.00 0.00 C ATOM 530 C PHE A 37 -1.980 -0.772 -1.312 1.00 0.00 C ATOM 531 O PHE A 37 -2.933 -0.144 -1.729 1.00 0.00 O ATOM 532 CB PHE A 37 -0.639 -0.351 0.733 1.00 0.00 C ATOM 533 CG PHE A 37 -0.818 1.100 0.398 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.046 1.721 0.602 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.244 1.799 -0.153 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.214 3.071 0.249 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.091 3.146 -0.503 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.140 3.782 -0.301 1.00 0.00 C ATOM 0 H PHE A 37 -0.565 -2.867 0.389 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.727 -0.914 0.709 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.588 -0.484 1.814 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.301 -0.719 0.322 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.868 1.167 1.031 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.191 1.304 -0.313 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.166 3.557 0.401 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.920 3.693 -0.928 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.261 4.821 -0.569 1.00 0.00 H new ATOM 548 N CYS A 38 -1.017 -1.145 -2.070 1.00 0.00 N ATOM 549 CA CYS A 38 -1.002 -0.842 -3.527 1.00 0.00 C ATOM 550 C CYS A 38 -2.232 -1.439 -4.205 1.00 0.00 C ATOM 551 O CYS A 38 -2.714 -0.906 -5.175 1.00 0.00 O ATOM 552 CB CYS A 38 0.261 -1.427 -4.156 1.00 0.00 C ATOM 553 SG CYS A 38 1.631 -0.262 -3.956 1.00 0.00 S ATOM 0 H CYS A 38 -0.205 -1.667 -1.741 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.014 0.239 -3.663 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.507 -2.379 -3.685 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.093 -1.629 -5.214 1.00 0.00 H new ATOM 558 N ASN A 39 -2.755 -2.529 -3.713 1.00 0.00 N ATOM 559 CA ASN A 39 -3.963 -3.113 -4.350 1.00 0.00 C ATOM 560 C ASN A 39 -5.077 -2.076 -4.260 1.00 0.00 C ATOM 561 O ASN A 39 -5.943 -1.985 -5.105 1.00 0.00 O ATOM 562 CB ASN A 39 -4.365 -4.384 -3.605 1.00 0.00 C ATOM 563 CG ASN A 39 -3.901 -5.598 -4.393 1.00 0.00 C ATOM 564 OD1 ASN A 39 -4.504 -5.966 -5.381 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.847 -6.239 -3.995 1.00 0.00 N ATOM 0 H ASN A 39 -2.399 -3.036 -2.903 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.770 -3.370 -5.392 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.921 -4.391 -2.610 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.446 -4.414 -3.472 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.521 -7.056 -4.512 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.343 -5.927 -3.165 1.00 0.00 H new ATOM 572 N ALA A 40 -5.027 -1.273 -3.239 1.00 0.00 N ATOM 573 CA ALA A 40 -6.036 -0.200 -3.066 1.00 0.00 C ATOM 574 C ALA A 40 -5.689 0.931 -4.035 1.00 0.00 C ATOM 575 O ALA A 40 -6.544 1.639 -4.526 1.00 0.00 O ATOM 576 CB ALA A 40 -5.965 0.318 -1.628 1.00 0.00 C ATOM 0 H ALA A 40 -4.319 -1.316 -2.506 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.040 -0.573 -3.266 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.703 1.108 -1.489 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.173 -0.499 -0.936 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.968 0.714 -1.433 1.00 0.00 H new ATOM 582 N VAL A 41 -4.421 1.094 -4.301 1.00 0.00 N ATOM 583 CA VAL A 41 -3.965 2.168 -5.230 1.00 0.00 C ATOM 584 C VAL A 41 -4.220 1.755 -6.681 1.00 0.00 C ATOM 585 O VAL A 41 -4.324 2.580 -7.567 1.00 0.00 O ATOM 586 CB VAL A 41 -2.463 2.366 -5.038 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.919 3.283 -6.135 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.206 2.984 -3.665 1.00 0.00 C ATOM 0 H VAL A 41 -3.673 0.522 -3.909 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.511 3.087 -5.017 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.957 1.403 -5.100 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.847 3.422 -5.995 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.102 2.832 -7.110 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.420 4.250 -6.083 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.134 3.127 -3.525 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.712 3.947 -3.599 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.588 2.320 -2.890 1.00 0.00 H new ATOM 598 N VAL A 42 -4.299 0.481 -6.932 1.00 0.00 N ATOM 599 CA VAL A 42 -4.518 -0.003 -8.322 1.00 0.00 C ATOM 600 C VAL A 42 -6.016 -0.144 -8.594 1.00 0.00 C ATOM 601 O VAL A 42 -6.461 -0.059 -9.721 1.00 0.00 O ATOM 602 CB VAL A 42 -3.829 -1.357 -8.484 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.397 -1.266 -7.954 1.00 0.00 C ATOM 604 CG2 VAL A 42 -4.590 -2.410 -7.692 1.00 0.00 C ATOM 0 H VAL A 42 -4.221 -0.253 -6.228 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.101 0.711 -9.032 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.813 -1.632 -9.539 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.904 -2.232 -8.069 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.849 -0.510 -8.515 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.416 -0.992 -6.899 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.099 -3.377 -7.807 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.604 -2.133 -6.638 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -5.613 -2.476 -8.063 1.00 0.00 H new ATOM 614 N GLU A 43 -6.798 -0.348 -7.572 1.00 0.00 N ATOM 615 CA GLU A 43 -8.263 -0.482 -7.772 1.00 0.00 C ATOM 616 C GLU A 43 -8.906 0.898 -7.647 1.00 0.00 C ATOM 617 O GLU A 43 -10.088 1.068 -7.866 1.00 0.00 O ATOM 618 CB GLU A 43 -8.839 -1.424 -6.711 1.00 0.00 C ATOM 619 CG GLU A 43 -9.963 -2.256 -7.327 1.00 0.00 C ATOM 620 CD GLU A 43 -10.939 -2.690 -6.232 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.563 -2.633 -5.074 1.00 0.00 O ATOM 622 OE2 GLU A 43 -12.048 -3.071 -6.571 1.00 0.00 O ATOM 0 H GLU A 43 -6.483 -0.428 -6.605 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.469 -0.893 -8.760 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.056 -2.078 -6.326 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.218 -0.849 -5.866 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -10.487 -1.674 -8.085 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.549 -3.132 -7.827 1.00 0.00 H new ATOM 629 N SER A 44 -8.132 1.891 -7.293 1.00 0.00 N ATOM 630 CA SER A 44 -8.699 3.258 -7.152 1.00 0.00 C ATOM 631 C SER A 44 -8.143 4.162 -8.256 1.00 0.00 C ATOM 632 O SER A 44 -8.473 5.329 -8.339 1.00 0.00 O ATOM 633 CB SER A 44 -8.320 3.827 -5.784 1.00 0.00 C ATOM 634 OG SER A 44 -6.919 3.687 -5.588 1.00 0.00 O ATOM 0 H SER A 44 -7.134 1.811 -7.097 1.00 0.00 H new ATOM 0 HA SER A 44 -9.785 3.211 -7.238 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.604 4.878 -5.723 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.863 3.304 -4.997 1.00 0.00 H new ATOM 0 HG SER A 44 -6.752 3.049 -4.863 1.00 0.00 H new ATOM 640 N ASN A 45 -7.295 3.636 -9.098 1.00 0.00 N ATOM 641 CA ASN A 45 -6.712 4.466 -10.189 1.00 0.00 C ATOM 642 C ASN A 45 -5.614 5.356 -9.604 1.00 0.00 C ATOM 643 O ASN A 45 -5.176 6.309 -10.217 1.00 0.00 O ATOM 644 CB ASN A 45 -7.800 5.343 -10.814 1.00 0.00 C ATOM 645 CG ASN A 45 -7.580 5.428 -12.326 1.00 0.00 C ATOM 646 OD1 ASN A 45 -6.478 5.668 -12.779 1.00 0.00 O ATOM 647 ND2 ASN A 45 -8.589 5.239 -13.131 1.00 0.00 N ATOM 0 H ASN A 45 -6.981 2.666 -9.077 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.294 3.816 -10.958 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.785 4.926 -10.602 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.775 6.341 -10.375 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.453 5.293 -14.140 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.514 5.038 -12.751 1.00 0.00 H new ATOM 654 N GLY A 46 -5.169 5.048 -8.416 1.00 0.00 N ATOM 655 CA GLY A 46 -4.101 5.864 -7.774 1.00 0.00 C ATOM 656 C GLY A 46 -4.711 7.113 -7.137 1.00 0.00 C ATOM 657 O GLY A 46 -4.015 7.936 -6.576 1.00 0.00 O ATOM 0 H GLY A 46 -5.502 4.261 -7.860 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.586 5.273 -7.016 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.355 6.151 -8.516 1.00 0.00 H new ATOM 661 N THR A 47 -6.007 7.252 -7.196 1.00 0.00 N ATOM 662 CA THR A 47 -6.656 8.437 -6.567 1.00 0.00 C ATOM 663 C THR A 47 -6.780 8.186 -5.060 1.00 0.00 C ATOM 664 O THR A 47 -7.294 9.003 -4.321 1.00 0.00 O ATOM 665 CB THR A 47 -8.049 8.641 -7.171 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.552 9.912 -6.781 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.991 7.542 -6.671 1.00 0.00 C ATOM 0 H THR A 47 -6.643 6.598 -7.651 1.00 0.00 H new ATOM 0 HA THR A 47 -6.057 9.329 -6.747 1.00 0.00 H new ATOM 0 HB THR A 47 -7.984 8.594 -8.258 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.274 10.106 -5.862 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.982 7.688 -7.101 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.605 6.568 -6.971 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.058 7.587 -5.584 1.00 0.00 H new ATOM 675 N LEU A 48 -6.317 7.051 -4.607 1.00 0.00 N ATOM 676 CA LEU A 48 -6.398 6.711 -3.174 1.00 0.00 C ATOM 677 C LEU A 48 -5.234 7.368 -2.428 1.00 0.00 C ATOM 678 O LEU A 48 -5.393 8.366 -1.755 1.00 0.00 O ATOM 679 CB LEU A 48 -6.327 5.177 -3.088 1.00 0.00 C ATOM 680 CG LEU A 48 -5.774 4.705 -1.749 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.930 4.306 -0.854 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.863 3.498 -1.982 1.00 0.00 C ATOM 0 H LEU A 48 -5.879 6.337 -5.189 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.319 7.072 -2.716 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.323 4.759 -3.236 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.699 4.797 -3.894 1.00 0.00 H new ATOM 0 HG LEU A 48 -5.203 5.504 -1.275 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.545 3.966 0.108 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -7.584 5.164 -0.700 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.493 3.500 -1.325 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.463 3.154 -1.028 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.435 2.695 -2.446 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.041 3.784 -2.638 1.00 0.00 H new ATOM 694 N THR A 49 -4.077 6.789 -2.527 1.00 0.00 N ATOM 695 CA THR A 49 -2.885 7.321 -1.823 1.00 0.00 C ATOM 696 C THR A 49 -2.981 6.918 -0.362 1.00 0.00 C ATOM 697 O THR A 49 -3.956 6.349 0.060 1.00 0.00 O ATOM 698 CB THR A 49 -2.814 8.839 -1.938 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.533 9.436 -0.869 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.400 9.286 -3.272 1.00 0.00 C ATOM 0 H THR A 49 -3.903 5.949 -3.079 1.00 0.00 H new ATOM 0 HA THR A 49 -1.982 6.912 -2.276 1.00 0.00 H new ATOM 0 HB THR A 49 -1.771 9.153 -1.886 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.479 9.511 -1.113 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.346 10.372 -3.347 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.833 8.837 -4.087 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.441 8.969 -3.337 1.00 0.00 H new ATOM 708 N LEU A 50 -1.972 7.159 0.410 1.00 0.00 N ATOM 709 CA LEU A 50 -2.034 6.732 1.823 1.00 0.00 C ATOM 710 C LEU A 50 -1.891 7.922 2.782 1.00 0.00 C ATOM 711 O LEU A 50 -1.575 9.029 2.394 1.00 0.00 O ATOM 712 CB LEU A 50 -0.942 5.673 2.021 1.00 0.00 C ATOM 713 CG LEU A 50 0.122 6.088 3.035 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.763 4.822 3.556 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.185 6.954 2.355 1.00 0.00 C ATOM 0 H LEU A 50 -1.112 7.630 0.128 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.008 6.302 2.056 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.403 4.742 2.349 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.463 5.471 1.063 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.325 6.664 3.845 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.532 5.077 4.286 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.005 4.199 4.030 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.216 4.276 2.728 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.939 7.245 3.086 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.657 6.387 1.552 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.717 7.847 1.942 1.00 0.00 H new ATOM 727 N SER A 51 -2.134 7.668 4.040 1.00 0.00 N ATOM 728 CA SER A 51 -2.041 8.719 5.086 1.00 0.00 C ATOM 729 C SER A 51 -0.638 8.701 5.665 1.00 0.00 C ATOM 730 O SER A 51 -0.031 9.718 5.936 1.00 0.00 O ATOM 731 CB SER A 51 -3.019 8.354 6.204 1.00 0.00 C ATOM 732 OG SER A 51 -3.081 6.941 6.333 1.00 0.00 O ATOM 0 H SER A 51 -2.400 6.748 4.392 1.00 0.00 H new ATOM 0 HA SER A 51 -2.269 9.700 4.668 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.698 8.802 7.144 1.00 0.00 H new ATOM 0 HB3 SER A 51 -4.008 8.754 5.982 1.00 0.00 H new ATOM 0 HG SER A 51 -2.286 6.621 6.809 1.00 0.00 H new ATOM 738 N HIS A 52 -0.152 7.523 5.881 1.00 0.00 N ATOM 739 CA HIS A 52 1.197 7.345 6.482 1.00 0.00 C ATOM 740 C HIS A 52 1.578 5.866 6.431 1.00 0.00 C ATOM 741 O HIS A 52 0.771 5.016 6.111 1.00 0.00 O ATOM 742 CB HIS A 52 1.130 7.760 7.950 1.00 0.00 C ATOM 743 CG HIS A 52 0.156 6.842 8.634 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.991 6.247 8.179 1.00 0.00 N flip ATOM 745 CD2 HIS A 52 0.318 6.393 9.934 1.00 0.00 C flip ATOM 746 CE1 HIS A 52 -1.533 5.445 9.166 1.00 0.00 C flip ATOM 747 NE2 HIS A 52 -0.711 5.561 10.199 1.00 0.00 N flip ATOM 0 H HIS A 52 -0.639 6.653 5.664 1.00 0.00 H new ATOM 0 HA HIS A 52 1.926 7.944 5.937 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.114 7.690 8.414 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.808 8.797 8.041 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.118 6.659 10.609 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -2.433 4.851 9.108 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -0.841 5.079 11.088 1.00 0.00 H new ATOM 755 N PHE A 53 2.790 5.551 6.776 1.00 0.00 N ATOM 756 CA PHE A 53 3.218 4.126 6.782 1.00 0.00 C ATOM 757 C PHE A 53 2.651 3.445 8.037 1.00 0.00 C ATOM 758 O PHE A 53 1.895 4.032 8.785 1.00 0.00 O ATOM 759 CB PHE A 53 4.746 4.054 6.802 1.00 0.00 C ATOM 760 CG PHE A 53 5.291 4.529 5.477 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.269 5.893 5.160 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.822 3.607 4.566 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.777 6.335 3.931 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.329 4.049 3.338 1.00 0.00 C ATOM 765 CZ PHE A 53 6.306 5.412 3.021 1.00 0.00 C ATOM 0 H PHE A 53 3.507 6.220 7.056 1.00 0.00 H new ATOM 0 HA PHE A 53 2.848 3.621 5.890 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.139 4.670 7.611 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.070 3.031 6.995 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.861 6.604 5.863 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.840 2.555 4.811 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.760 7.387 3.686 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.738 3.338 2.635 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.697 5.752 2.073 1.00 0.00 H new ATOM 775 N GLY A 54 3.011 2.212 8.272 1.00 0.00 N ATOM 776 CA GLY A 54 2.496 1.492 9.473 1.00 0.00 C ATOM 777 C GLY A 54 0.980 1.309 9.364 1.00 0.00 C ATOM 778 O GLY A 54 0.385 1.523 8.327 1.00 0.00 O ATOM 0 H GLY A 54 3.642 1.670 7.682 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.982 0.521 9.561 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.739 2.053 10.375 1.00 0.00 H new ATOM 782 N LYS A 55 0.356 0.930 10.442 1.00 0.00 N ATOM 783 CA LYS A 55 -1.126 0.744 10.432 1.00 0.00 C ATOM 784 C LYS A 55 -1.803 2.055 10.836 1.00 0.00 C ATOM 785 O LYS A 55 -1.228 2.879 11.521 1.00 0.00 O ATOM 786 CB LYS A 55 -1.548 -0.369 11.410 1.00 0.00 C ATOM 787 CG LYS A 55 -0.395 -0.732 12.351 1.00 0.00 C ATOM 788 CD LYS A 55 -0.815 -1.890 13.258 1.00 0.00 C ATOM 789 CE LYS A 55 0.092 -3.094 13.000 1.00 0.00 C ATOM 790 NZ LYS A 55 0.771 -3.488 14.267 1.00 0.00 N ATOM 0 H LYS A 55 0.808 0.739 11.336 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.432 0.456 9.426 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.409 -0.041 11.992 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.859 -1.252 10.851 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.485 -1.012 11.772 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.119 0.133 12.954 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.750 -1.589 14.304 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.855 -2.157 13.067 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.495 -3.928 12.615 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.833 -2.848 12.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.387 -4.307 14.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.343 -2.693 14.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.057 -3.740 14.980 1.00 0.00 H new ATOM 804 N CYS A 56 -3.022 2.252 10.419 1.00 0.00 N ATOM 805 CA CYS A 56 -3.743 3.505 10.779 1.00 0.00 C ATOM 806 C CYS A 56 -3.621 3.750 12.285 1.00 0.00 C ATOM 807 O CYS A 56 -3.066 2.898 12.959 1.00 0.00 O ATOM 808 CB CYS A 56 -5.218 3.368 10.403 1.00 0.00 C ATOM 809 SG CYS A 56 -5.350 2.759 8.704 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.084 4.784 12.736 1.00 0.00 O ATOM 0 H CYS A 56 -3.552 1.598 9.843 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.306 4.344 10.238 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.717 2.682 11.087 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.720 4.331 10.496 1.00 0.00 H new