USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 364 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 22 CYS SG : rot 142:sc= 0.505 USER MOD Set 1.2: A 25 CYS SG : rot 51:sc= 1.8 USER MOD Set 1.3: A 44 CYS SG : rot -66:sc= -1.1 USER MOD Set 1.4: A 47 CYS SG : rot 64:sc= 1.26 USER MOD Set 2.1: A 5 CYS SG : rot 141:sc= 0.619 USER MOD Set 2.2: A 8 CYS SG : rot -66:sc= -1.19 USER MOD Set 2.3: A 30 CYS SG : rot -123:sc= 0.293 USER MOD Set 2.4: A 33 CYS SG : rot 153:sc= -0.765 USER MOD Set 3.1: A 16 SER OG : rot -64:sc= 2.12 USER MOD Set 3.2: A 19 THR OG1 : rot -87:sc= 1.1 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc=-0.00116 X(o=-0.0012,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0.119 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -2! X(o=-2!,f=-1.8) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -4.65! C(o=-4.7!,f=-3.3!) USER MOD Single : A 27 HIS : no HD1:sc= -0.132 X(o=-0.13,f=-0.024) USER MOD Single : A 36 GLN : amide:sc= -3.17 K(o=-3.2,f=-0.0005) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.55 K(o=-0.55,f=-12!) USER MOD Single : A 41 THR OG1 : rot 170:sc= 0.542 USER MOD Single : A 45 LYS NZ :NH3+ 149:sc= 0.669 (180deg=0.192) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 10.723 9.361 9.979 1.00 0.00 N ATOM 13 CA ASP A 2 11.964 8.939 9.339 1.00 0.00 C ATOM 14 C ASP A 2 11.683 8.254 8.006 1.00 0.00 C ATOM 15 O ASP A 2 12.605 7.942 7.251 1.00 0.00 O ATOM 16 CB ASP A 2 12.741 7.996 10.259 1.00 0.00 C ATOM 17 CG ASP A 2 13.609 8.740 11.253 1.00 0.00 C ATOM 18 OD1 ASP A 2 13.216 8.830 12.435 1.00 0.00 O ATOM 19 OD2 ASP A 2 14.683 9.234 10.850 1.00 0.00 O ATOM 0 HA ASP A 2 12.567 9.827 9.149 1.00 0.00 H new ATOM 0 HB2 ASP A 2 12.039 7.360 10.799 1.00 0.00 H new ATOM 0 HB3 ASP A 2 13.367 7.339 9.655 1.00 0.00 H new ATOM 24 N ARG A 3 10.405 8.022 7.724 1.00 0.00 N ATOM 25 CA ARG A 3 10.004 7.371 6.482 1.00 0.00 C ATOM 26 C ARG A 3 10.120 5.854 6.602 1.00 0.00 C ATOM 27 O ARG A 3 11.017 5.241 6.021 1.00 0.00 O ATOM 28 CB ARG A 3 10.863 7.869 5.319 1.00 0.00 C ATOM 29 CG ARG A 3 11.235 9.339 5.423 1.00 0.00 C ATOM 30 CD ARG A 3 10.697 10.135 4.244 1.00 0.00 C ATOM 31 NE ARG A 3 11.116 11.533 4.291 1.00 0.00 N ATOM 32 CZ ARG A 3 10.913 12.395 3.300 1.00 0.00 C ATOM 33 NH1 ARG A 3 10.300 12.003 2.192 1.00 0.00 N ATOM 34 NH2 ARG A 3 11.324 13.651 3.418 1.00 0.00 N ATOM 0 H ARG A 3 9.630 8.275 8.338 1.00 0.00 H new ATOM 0 HA ARG A 3 8.962 7.625 6.288 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.775 7.274 5.272 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.326 7.704 4.385 1.00 0.00 H new ATOM 0 HG2 ARG A 3 10.840 9.751 6.352 1.00 0.00 H new ATOM 0 HG3 ARG A 3 12.320 9.439 5.466 1.00 0.00 H new ATOM 0 HD2 ARG A 3 11.043 9.684 3.314 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.608 10.083 4.238 1.00 0.00 H new ATOM 0 HE ARG A 3 11.590 11.866 5.130 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.983 11.038 2.099 1.00 0.00 H new ATOM 0 HH12 ARG A 3 10.145 12.666 1.433 1.00 0.00 H new ATOM 0 HH21 ARG A 3 11.796 13.955 4.269 1.00 0.00 H new ATOM 0 HH22 ARG A 3 11.168 14.312 2.657 1.00 0.00 H new ATOM 48 N THR A 4 9.208 5.253 7.359 1.00 0.00 N ATOM 49 CA THR A 4 9.209 3.808 7.556 1.00 0.00 C ATOM 50 C THR A 4 7.914 3.184 7.048 1.00 0.00 C ATOM 51 O THR A 4 6.838 3.769 7.178 1.00 0.00 O ATOM 52 CB THR A 4 9.394 3.444 9.040 1.00 0.00 C ATOM 53 OG1 THR A 4 9.733 4.614 9.794 1.00 0.00 O ATOM 54 CG2 THR A 4 10.482 2.395 9.209 1.00 0.00 C ATOM 0 H THR A 4 8.459 5.744 7.846 1.00 0.00 H new ATOM 0 HA THR A 4 10.049 3.411 6.986 1.00 0.00 H new ATOM 0 HB THR A 4 8.454 3.033 9.409 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.847 4.374 10.737 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.594 2.154 10.266 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.208 1.495 8.659 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.425 2.783 8.823 1.00 0.00 H new ATOM 62 N CYS A 5 8.024 1.993 6.470 1.00 0.00 N ATOM 63 CA CYS A 5 6.862 1.287 5.943 1.00 0.00 C ATOM 64 C CYS A 5 5.741 1.239 6.977 1.00 0.00 C ATOM 65 O CYS A 5 5.989 1.076 8.171 1.00 0.00 O ATOM 66 CB CYS A 5 7.248 -0.133 5.526 1.00 0.00 C ATOM 67 SG CYS A 5 5.960 -1.005 4.578 1.00 0.00 S ATOM 0 H CYS A 5 8.907 1.496 6.354 1.00 0.00 H new ATOM 0 HA CYS A 5 6.503 1.830 5.069 1.00 0.00 H new ATOM 0 HB2 CYS A 5 8.158 -0.090 4.928 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.481 -0.712 6.420 1.00 0.00 H new ATOM 0 HG CYS A 5 6.515 -1.701 3.631 1.00 0.00 H new ATOM 72 N ALA A 6 4.506 1.380 6.507 1.00 0.00 N ATOM 73 CA ALA A 6 3.346 1.350 7.390 1.00 0.00 C ATOM 74 C ALA A 6 2.745 -0.051 7.460 1.00 0.00 C ATOM 75 O ALA A 6 1.600 -0.225 7.875 1.00 0.00 O ATOM 76 CB ALA A 6 2.300 2.351 6.921 1.00 0.00 C ATOM 0 H ALA A 6 4.283 1.516 5.521 1.00 0.00 H new ATOM 0 HA ALA A 6 3.676 1.627 8.391 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.439 2.318 7.589 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.727 3.354 6.928 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.983 2.099 5.909 1.00 0.00 H new ATOM 82 N ARG A 7 3.527 -1.045 7.050 1.00 0.00 N ATOM 83 CA ARG A 7 3.070 -2.430 7.066 1.00 0.00 C ATOM 84 C ARG A 7 4.114 -3.338 7.709 1.00 0.00 C ATOM 85 O ARG A 7 3.775 -4.282 8.424 1.00 0.00 O ATOM 86 CB ARG A 7 2.772 -2.906 5.643 1.00 0.00 C ATOM 87 CG ARG A 7 2.064 -1.867 4.789 1.00 0.00 C ATOM 88 CD ARG A 7 0.675 -1.557 5.324 1.00 0.00 C ATOM 89 NE ARG A 7 0.274 -0.181 5.043 1.00 0.00 N ATOM 90 CZ ARG A 7 -0.639 0.476 5.748 1.00 0.00 C ATOM 91 NH1 ARG A 7 -1.244 -0.113 6.771 1.00 0.00 N ATOM 92 NH2 ARG A 7 -0.950 1.727 5.431 1.00 0.00 N ATOM 0 H ARG A 7 4.478 -0.918 6.703 1.00 0.00 H new ATOM 0 HA ARG A 7 2.156 -2.479 7.658 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.708 -3.185 5.159 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.157 -3.805 5.691 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.657 -0.953 4.761 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.988 -2.229 3.764 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.046 -2.243 4.879 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.655 -1.728 6.400 1.00 0.00 H new ATOM 0 HE ARG A 7 0.720 0.301 4.263 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.008 -1.074 7.018 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.945 0.395 7.310 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.487 2.184 4.645 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.652 2.231 5.973 1.00 0.00 H new ATOM 106 N CYS A 8 5.385 -3.047 7.450 1.00 0.00 N ATOM 107 CA CYS A 8 6.479 -3.838 8.003 1.00 0.00 C ATOM 108 C CYS A 8 7.379 -2.978 8.885 1.00 0.00 C ATOM 109 O CYS A 8 8.205 -3.496 9.635 1.00 0.00 O ATOM 110 CB CYS A 8 7.301 -4.466 6.875 1.00 0.00 C ATOM 111 SG CYS A 8 8.212 -3.261 5.858 1.00 0.00 S ATOM 0 H CYS A 8 5.683 -2.269 6.861 1.00 0.00 H new ATOM 0 HA CYS A 8 6.049 -4.630 8.616 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.011 -5.171 7.307 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.635 -5.039 6.230 1.00 0.00 H new ATOM 0 HG CYS A 8 7.368 -2.514 5.210 1.00 0.00 H new ATOM 116 N GLN A 9 7.211 -1.664 8.789 1.00 0.00 N ATOM 117 CA GLN A 9 8.009 -0.733 9.578 1.00 0.00 C ATOM 118 C GLN A 9 9.491 -0.870 9.249 1.00 0.00 C ATOM 119 O GLN A 9 10.314 -1.104 10.133 1.00 0.00 O ATOM 120 CB GLN A 9 7.782 -0.973 11.073 1.00 0.00 C ATOM 121 CG GLN A 9 6.588 -0.220 11.635 1.00 0.00 C ATOM 122 CD GLN A 9 6.989 0.856 12.624 1.00 0.00 C ATOM 123 OE1 GLN A 9 6.524 0.873 13.764 1.00 0.00 O ATOM 124 NE2 GLN A 9 7.859 1.762 12.192 1.00 0.00 N ATOM 0 H GLN A 9 6.530 -1.220 8.173 1.00 0.00 H new ATOM 0 HA GLN A 9 7.692 0.279 9.327 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.641 -2.040 11.244 1.00 0.00 H new ATOM 0 HB3 GLN A 9 8.677 -0.678 11.620 1.00 0.00 H new ATOM 0 HG2 GLN A 9 6.032 0.235 10.815 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.916 -0.925 12.124 1.00 0.00 H new ATOM 0 HE21 GLN A 9 8.219 1.710 11.239 1.00 0.00 H new ATOM 0 HE22 GLN A 9 8.167 2.510 12.813 1.00 0.00 H new ATOM 133 N GLU A 10 9.824 -0.724 7.970 1.00 0.00 N ATOM 134 CA GLU A 10 11.208 -0.834 7.524 1.00 0.00 C ATOM 135 C GLU A 10 11.719 0.506 7.000 1.00 0.00 C ATOM 136 O GLU A 10 10.934 1.395 6.670 1.00 0.00 O ATOM 137 CB GLU A 10 11.333 -1.901 6.435 1.00 0.00 C ATOM 138 CG GLU A 10 11.538 -3.305 6.979 1.00 0.00 C ATOM 139 CD GLU A 10 12.982 -3.581 7.352 1.00 0.00 C ATOM 140 OE1 GLU A 10 13.878 -2.927 6.778 1.00 0.00 O ATOM 141 OE2 GLU A 10 13.216 -4.451 8.217 1.00 0.00 O ATOM 0 H GLU A 10 9.155 -0.529 7.225 1.00 0.00 H new ATOM 0 HA GLU A 10 11.817 -1.126 8.380 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.434 -1.887 5.819 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.169 -1.647 5.784 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.907 -3.447 7.856 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.214 -4.031 6.233 1.00 0.00 H new ATOM 148 N SER A 11 13.039 0.642 6.927 1.00 0.00 N ATOM 149 CA SER A 11 13.655 1.873 6.449 1.00 0.00 C ATOM 150 C SER A 11 13.385 2.072 4.960 1.00 0.00 C ATOM 151 O SER A 11 13.630 1.180 4.148 1.00 0.00 O ATOM 152 CB SER A 11 15.163 1.847 6.705 1.00 0.00 C ATOM 153 OG SER A 11 15.635 0.517 6.836 1.00 0.00 O ATOM 0 H SER A 11 13.702 -0.086 7.193 1.00 0.00 H new ATOM 0 HA SER A 11 13.215 2.707 6.996 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.683 2.342 5.885 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.391 2.408 7.611 1.00 0.00 H new ATOM 0 HG SER A 11 16.602 0.527 6.997 1.00 0.00 H new ATOM 159 N LEU A 12 12.878 3.249 4.610 1.00 0.00 N ATOM 160 CA LEU A 12 12.573 3.568 3.219 1.00 0.00 C ATOM 161 C LEU A 12 13.817 4.065 2.489 1.00 0.00 C ATOM 162 O LEU A 12 13.720 4.772 1.488 1.00 0.00 O ATOM 163 CB LEU A 12 11.470 4.624 3.148 1.00 0.00 C ATOM 164 CG LEU A 12 10.045 4.125 3.392 1.00 0.00 C ATOM 165 CD1 LEU A 12 9.339 3.859 2.071 1.00 0.00 C ATOM 166 CD2 LEU A 12 10.059 2.871 4.254 1.00 0.00 C ATOM 0 H LEU A 12 12.669 3.998 5.270 1.00 0.00 H new ATOM 0 HA LEU A 12 12.227 2.657 2.730 1.00 0.00 H new ATOM 0 HB2 LEU A 12 11.691 5.401 3.879 1.00 0.00 H new ATOM 0 HB3 LEU A 12 11.506 5.092 2.164 1.00 0.00 H new ATOM 0 HG LEU A 12 9.495 4.901 3.924 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.327 3.505 2.264 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.296 4.780 1.489 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.888 3.102 1.511 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.037 2.530 4.417 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.626 2.089 3.749 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.525 3.095 5.214 1.00 0.00 H new ATOM 178 N GLY A 13 14.985 3.687 2.998 1.00 0.00 N ATOM 179 CA GLY A 13 16.232 4.102 2.381 1.00 0.00 C ATOM 180 C GLY A 13 16.390 3.561 0.974 1.00 0.00 C ATOM 181 O GLY A 13 16.066 2.403 0.707 1.00 0.00 O ATOM 0 H GLY A 13 15.091 3.101 3.826 1.00 0.00 H new ATOM 0 HA2 GLY A 13 16.277 5.191 2.356 1.00 0.00 H new ATOM 0 HA3 GLY A 13 17.067 3.763 2.993 1.00 0.00 H new ATOM 185 N ARG A 14 16.887 4.400 0.071 1.00 0.00 N ATOM 186 CA ARG A 14 17.085 4.000 -1.316 1.00 0.00 C ATOM 187 C ARG A 14 15.841 3.305 -1.864 1.00 0.00 C ATOM 188 O ARG A 14 15.917 2.186 -2.374 1.00 0.00 O ATOM 189 CB ARG A 14 18.295 3.072 -1.436 1.00 0.00 C ATOM 190 CG ARG A 14 19.596 3.803 -1.725 1.00 0.00 C ATOM 191 CD ARG A 14 20.061 3.566 -3.154 1.00 0.00 C ATOM 192 NE ARG A 14 21.189 2.641 -3.217 1.00 0.00 N ATOM 193 CZ ARG A 14 22.369 2.880 -2.654 1.00 0.00 C ATOM 194 NH1 ARG A 14 22.573 4.010 -1.992 1.00 0.00 N ATOM 195 NH2 ARG A 14 23.346 1.988 -2.755 1.00 0.00 N ATOM 0 H ARG A 14 17.160 5.361 0.276 1.00 0.00 H new ATOM 0 HA ARG A 14 17.267 4.900 -1.904 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.403 2.508 -0.510 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.110 2.349 -2.230 1.00 0.00 H new ATOM 0 HG2 ARG A 14 19.460 4.871 -1.558 1.00 0.00 H new ATOM 0 HG3 ARG A 14 20.366 3.467 -1.030 1.00 0.00 H new ATOM 0 HD2 ARG A 14 19.234 3.170 -3.743 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.346 4.517 -3.605 1.00 0.00 H new ATOM 0 HE ARG A 14 21.065 1.763 -3.721 1.00 0.00 H new ATOM 0 HH11 ARG A 14 21.824 4.698 -1.914 1.00 0.00 H new ATOM 0 HH12 ARG A 14 23.479 4.192 -1.561 1.00 0.00 H new ATOM 0 HH21 ARG A 14 23.192 1.118 -3.265 1.00 0.00 H new ATOM 0 HH22 ARG A 14 24.251 2.172 -2.323 1.00 0.00 H new ATOM 209 N LEU A 15 14.699 3.974 -1.756 1.00 0.00 N ATOM 210 CA LEU A 15 13.439 3.421 -2.239 1.00 0.00 C ATOM 211 C LEU A 15 12.697 4.433 -3.105 1.00 0.00 C ATOM 212 O LEU A 15 12.940 4.534 -4.307 1.00 0.00 O ATOM 213 CB LEU A 15 12.559 2.998 -1.061 1.00 0.00 C ATOM 214 CG LEU A 15 12.762 1.571 -0.550 1.00 0.00 C ATOM 215 CD1 LEU A 15 11.698 1.215 0.477 1.00 0.00 C ATOM 216 CD2 LEU A 15 12.739 0.583 -1.707 1.00 0.00 C ATOM 0 H LEU A 15 14.619 4.901 -1.338 1.00 0.00 H new ATOM 0 HA LEU A 15 13.665 2.546 -2.848 1.00 0.00 H new ATOM 0 HB2 LEU A 15 12.736 3.687 -0.235 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.515 3.113 -1.353 1.00 0.00 H new ATOM 0 HG LEU A 15 13.738 1.514 -0.067 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.859 0.196 0.829 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.760 1.904 1.319 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.711 1.289 0.020 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.885 -0.428 -1.325 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.778 0.643 -2.218 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.538 0.825 -2.408 1.00 0.00 H new ATOM 228 N SER A 16 11.790 5.182 -2.485 1.00 0.00 N ATOM 229 CA SER A 16 11.011 6.187 -3.199 1.00 0.00 C ATOM 230 C SER A 16 9.761 6.565 -2.412 1.00 0.00 C ATOM 231 O SER A 16 8.645 6.155 -2.732 1.00 0.00 O ATOM 232 CB SER A 16 10.617 5.667 -4.584 1.00 0.00 C ATOM 233 OG SER A 16 9.455 6.322 -5.063 1.00 0.00 O ATOM 0 H SER A 16 11.577 5.112 -1.490 1.00 0.00 H new ATOM 0 HA SER A 16 11.630 7.077 -3.314 1.00 0.00 H new ATOM 0 HB2 SER A 16 11.440 5.823 -5.282 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.439 4.593 -4.535 1.00 0.00 H new ATOM 0 HG SER A 16 8.697 6.114 -4.477 1.00 0.00 H new ATOM 239 N PRO A 17 9.950 7.368 -1.354 1.00 0.00 N ATOM 240 CA PRO A 17 8.850 7.822 -0.498 1.00 0.00 C ATOM 241 C PRO A 17 7.931 8.811 -1.209 1.00 0.00 C ATOM 242 O PRO A 17 6.985 9.330 -0.617 1.00 0.00 O ATOM 243 CB PRO A 17 9.567 8.504 0.670 1.00 0.00 C ATOM 244 CG PRO A 17 10.879 8.933 0.110 1.00 0.00 C ATOM 245 CD PRO A 17 11.252 7.897 -0.913 1.00 0.00 C ATOM 0 HA PRO A 17 8.202 6.999 -0.197 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.997 9.356 1.041 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.699 7.819 1.508 1.00 0.00 H new ATOM 0 HG2 PRO A 17 10.805 9.921 -0.344 1.00 0.00 H new ATOM 0 HG3 PRO A 17 11.635 8.998 0.893 1.00 0.00 H new ATOM 0 HD2 PRO A 17 11.810 8.333 -1.742 1.00 0.00 H new ATOM 0 HD3 PRO A 17 11.879 7.115 -0.483 1.00 0.00 H new ATOM 253 N LYS A 18 8.216 9.066 -2.480 1.00 0.00 N ATOM 254 CA LYS A 18 7.415 9.991 -3.274 1.00 0.00 C ATOM 255 C LYS A 18 6.339 9.246 -4.056 1.00 0.00 C ATOM 256 O LYS A 18 5.325 9.826 -4.447 1.00 0.00 O ATOM 257 CB LYS A 18 8.309 10.777 -4.235 1.00 0.00 C ATOM 258 CG LYS A 18 7.588 11.906 -4.951 1.00 0.00 C ATOM 259 CD LYS A 18 7.186 11.507 -6.360 1.00 0.00 C ATOM 260 CE LYS A 18 7.360 12.660 -7.337 1.00 0.00 C ATOM 261 NZ LYS A 18 6.087 13.401 -7.555 1.00 0.00 N ATOM 0 H LYS A 18 8.997 8.645 -2.984 1.00 0.00 H new ATOM 0 HA LYS A 18 6.926 10.687 -2.592 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.151 11.190 -3.679 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.721 10.093 -4.976 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.700 12.189 -4.385 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.233 12.783 -4.991 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.789 10.659 -6.685 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.146 11.179 -6.364 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.118 13.345 -6.958 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.724 12.276 -8.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.248 14.178 -8.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.370 12.754 -7.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.752 13.789 -6.650 1.00 0.00 H new ATOM 275 N THR A 19 6.564 7.955 -4.281 1.00 0.00 N ATOM 276 CA THR A 19 5.614 7.131 -5.017 1.00 0.00 C ATOM 277 C THR A 19 5.270 5.864 -4.241 1.00 0.00 C ATOM 278 O THR A 19 4.561 4.992 -4.742 1.00 0.00 O ATOM 279 CB THR A 19 6.165 6.738 -6.401 1.00 0.00 C ATOM 280 OG1 THR A 19 7.213 5.775 -6.256 1.00 0.00 O ATOM 281 CG2 THR A 19 6.688 7.959 -7.140 1.00 0.00 C ATOM 0 H THR A 19 7.396 7.458 -3.964 1.00 0.00 H new ATOM 0 HA THR A 19 4.713 7.729 -5.150 1.00 0.00 H new ATOM 0 HB THR A 19 5.352 6.302 -6.982 1.00 0.00 H new ATOM 0 HG1 THR A 19 8.068 6.238 -6.131 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.072 7.658 -8.115 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.879 8.677 -7.275 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.489 8.419 -6.561 1.00 0.00 H new ATOM 289 N ASN A 20 5.777 5.770 -3.016 1.00 0.00 N ATOM 290 CA ASN A 20 5.522 4.608 -2.171 1.00 0.00 C ATOM 291 C ASN A 20 4.479 4.930 -1.105 1.00 0.00 C ATOM 292 O ASN A 20 4.523 4.394 0.003 1.00 0.00 O ATOM 293 CB ASN A 20 6.819 4.140 -1.508 1.00 0.00 C ATOM 294 CG ASN A 20 7.605 3.184 -2.385 1.00 0.00 C ATOM 295 OD1 ASN A 20 7.092 2.148 -2.807 1.00 0.00 O ATOM 296 ND2 ASN A 20 8.857 3.531 -2.663 1.00 0.00 N ATOM 0 H ASN A 20 6.366 6.483 -2.586 1.00 0.00 H new ATOM 0 HA ASN A 20 5.135 3.808 -2.802 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.438 5.007 -1.275 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.585 3.652 -0.562 1.00 0.00 H new ATOM 0 HD21 ASN A 20 9.435 2.928 -3.249 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.240 4.400 -2.291 1.00 0.00 H new ATOM 303 N THR A 21 3.542 5.808 -1.447 1.00 0.00 N ATOM 304 CA THR A 21 2.488 6.202 -0.520 1.00 0.00 C ATOM 305 C THR A 21 1.146 5.609 -0.931 1.00 0.00 C ATOM 306 O THR A 21 0.502 6.088 -1.865 1.00 0.00 O ATOM 307 CB THR A 21 2.356 7.734 -0.437 1.00 0.00 C ATOM 308 OG1 THR A 21 3.642 8.324 -0.216 1.00 0.00 O ATOM 309 CG2 THR A 21 1.409 8.135 0.682 1.00 0.00 C ATOM 0 H THR A 21 3.491 6.260 -2.360 1.00 0.00 H new ATOM 0 HA THR A 21 2.768 5.816 0.460 1.00 0.00 H new ATOM 0 HB THR A 21 1.949 8.094 -1.382 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.551 9.298 -0.166 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.332 9.222 0.721 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.424 7.708 0.496 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.791 7.764 1.633 1.00 0.00 H new ATOM 317 N CYS A 22 0.725 4.563 -0.227 1.00 0.00 N ATOM 318 CA CYS A 22 -0.542 3.904 -0.517 1.00 0.00 C ATOM 319 C CYS A 22 -1.633 4.928 -0.814 1.00 0.00 C ATOM 320 O CYS A 22 -1.690 5.987 -0.187 1.00 0.00 O ATOM 321 CB CYS A 22 -0.962 3.020 0.659 1.00 0.00 C ATOM 322 SG CYS A 22 -2.386 1.940 0.305 1.00 0.00 S ATOM 0 H CYS A 22 1.244 4.154 0.550 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.405 3.280 -1.400 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.115 2.401 0.955 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.205 3.657 1.510 1.00 0.00 H new ATOM 0 HG CYS A 22 -2.204 0.783 0.869 1.00 0.00 H new ATOM 327 N ARG A 23 -2.496 4.606 -1.771 1.00 0.00 N ATOM 328 CA ARG A 23 -3.585 5.499 -2.150 1.00 0.00 C ATOM 329 C ARG A 23 -4.849 5.181 -1.359 1.00 0.00 C ATOM 330 O ARG A 23 -5.793 5.971 -1.333 1.00 0.00 O ATOM 331 CB ARG A 23 -3.866 5.384 -3.650 1.00 0.00 C ATOM 332 CG ARG A 23 -4.944 4.368 -3.992 1.00 0.00 C ATOM 333 CD ARG A 23 -5.301 4.410 -5.469 1.00 0.00 C ATOM 334 NE ARG A 23 -6.669 3.962 -5.714 1.00 0.00 N ATOM 335 CZ ARG A 23 -7.355 4.260 -6.813 1.00 0.00 C ATOM 336 NH1 ARG A 23 -6.801 5.001 -7.763 1.00 0.00 N ATOM 337 NH2 ARG A 23 -8.595 3.813 -6.964 1.00 0.00 N ATOM 0 H ARG A 23 -2.463 3.734 -2.298 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.282 6.520 -1.920 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.165 6.361 -4.031 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.944 5.110 -4.164 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.600 3.368 -3.728 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.835 4.566 -3.396 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.180 5.427 -5.842 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.608 3.781 -6.028 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.123 3.389 -5.003 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.847 5.343 -7.651 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.329 5.228 -8.605 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.023 3.240 -6.236 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.121 4.042 -7.808 1.00 0.00 H new ATOM 351 N GLY A 24 -4.862 4.019 -0.714 1.00 0.00 N ATOM 352 CA GLY A 24 -6.016 3.617 0.069 1.00 0.00 C ATOM 353 C GLY A 24 -5.816 3.844 1.555 1.00 0.00 C ATOM 354 O GLY A 24 -6.761 3.745 2.338 1.00 0.00 O ATOM 0 H GLY A 24 -4.094 3.348 -0.720 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.891 4.174 -0.266 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.223 2.562 -0.110 1.00 0.00 H new ATOM 358 N CYS A 25 -4.582 4.148 1.944 1.00 0.00 N ATOM 359 CA CYS A 25 -4.260 4.387 3.345 1.00 0.00 C ATOM 360 C CYS A 25 -3.598 5.750 3.526 1.00 0.00 C ATOM 361 O CYS A 25 -3.766 6.402 4.556 1.00 0.00 O ATOM 362 CB CYS A 25 -3.338 3.287 3.874 1.00 0.00 C ATOM 363 SG CYS A 25 -4.100 1.632 3.907 1.00 0.00 S ATOM 0 H CYS A 25 -3.789 4.235 1.308 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.191 4.376 3.912 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.441 3.250 3.255 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.019 3.549 4.883 1.00 0.00 H new ATOM 0 HG CYS A 25 -4.631 1.376 2.748 1.00 0.00 H new ATOM 368 N ASN A 26 -2.845 6.174 2.516 1.00 0.00 N ATOM 369 CA ASN A 26 -2.158 7.460 2.563 1.00 0.00 C ATOM 370 C ASN A 26 -0.897 7.372 3.419 1.00 0.00 C ATOM 371 O ASN A 26 -0.421 8.377 3.946 1.00 0.00 O ATOM 372 CB ASN A 26 -3.089 8.540 3.116 1.00 0.00 C ATOM 373 CG ASN A 26 -4.546 8.268 2.796 1.00 0.00 C ATOM 374 OD1 ASN A 26 -5.438 8.607 3.573 1.00 0.00 O ATOM 375 ND2 ASN A 26 -4.793 7.652 1.646 1.00 0.00 N ATOM 0 H ASN A 26 -2.695 5.647 1.656 1.00 0.00 H new ATOM 0 HA ASN A 26 -1.868 7.726 1.546 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.963 8.605 4.197 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.804 9.508 2.703 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.754 7.442 1.376 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.022 7.389 1.032 1.00 0.00 H new ATOM 382 N HIS A 27 -0.362 6.162 3.552 1.00 0.00 N ATOM 383 CA HIS A 27 0.844 5.943 4.342 1.00 0.00 C ATOM 384 C HIS A 27 1.978 5.419 3.468 1.00 0.00 C ATOM 385 O HIS A 27 1.778 5.104 2.294 1.00 0.00 O ATOM 386 CB HIS A 27 0.562 4.957 5.477 1.00 0.00 C ATOM 387 CG HIS A 27 -0.368 5.494 6.521 1.00 0.00 C ATOM 388 ND1 HIS A 27 -0.099 6.630 7.255 1.00 0.00 N ATOM 389 CD2 HIS A 27 -1.572 5.046 6.949 1.00 0.00 C ATOM 390 CE1 HIS A 27 -1.096 6.856 8.093 1.00 0.00 C ATOM 391 NE2 HIS A 27 -2.003 5.909 7.926 1.00 0.00 N ATOM 0 H HIS A 27 -0.744 5.319 3.123 1.00 0.00 H new ATOM 0 HA HIS A 27 1.149 6.899 4.767 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.136 4.045 5.058 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.505 4.681 5.950 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.096 4.173 6.589 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.159 7.675 8.794 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.881 5.832 8.440 1.00 0.00 H new ATOM 399 N LEU A 28 3.171 5.331 4.045 1.00 0.00 N ATOM 400 CA LEU A 28 4.340 4.846 3.318 1.00 0.00 C ATOM 401 C LEU A 28 4.336 3.323 3.234 1.00 0.00 C ATOM 402 O LEU A 28 3.798 2.644 4.108 1.00 0.00 O ATOM 403 CB LEU A 28 5.623 5.327 3.997 1.00 0.00 C ATOM 404 CG LEU A 28 6.008 6.786 3.748 1.00 0.00 C ATOM 405 CD1 LEU A 28 7.385 7.081 4.324 1.00 0.00 C ATOM 406 CD2 LEU A 28 5.973 7.100 2.259 1.00 0.00 C ATOM 0 H LEU A 28 3.355 5.589 5.014 1.00 0.00 H new ATOM 0 HA LEU A 28 4.300 5.247 2.305 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.519 5.178 5.072 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.445 4.693 3.665 1.00 0.00 H new ATOM 0 HG LEU A 28 5.282 7.424 4.251 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.642 8.124 4.137 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.377 6.896 5.398 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.124 6.435 3.850 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.250 8.142 2.100 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.677 6.454 1.734 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.967 6.929 1.875 1.00 0.00 H new ATOM 418 N VAL A 29 4.941 2.793 2.177 1.00 0.00 N ATOM 419 CA VAL A 29 5.010 1.349 1.979 1.00 0.00 C ATOM 420 C VAL A 29 6.159 0.977 1.048 1.00 0.00 C ATOM 421 O VAL A 29 6.196 1.396 -0.109 1.00 0.00 O ATOM 422 CB VAL A 29 3.694 0.798 1.399 1.00 0.00 C ATOM 423 CG1 VAL A 29 3.087 -0.232 2.339 1.00 0.00 C ATOM 424 CG2 VAL A 29 2.715 1.931 1.133 1.00 0.00 C ATOM 0 H VAL A 29 5.391 3.341 1.444 1.00 0.00 H new ATOM 0 HA VAL A 29 5.181 0.903 2.959 1.00 0.00 H new ATOM 0 HB VAL A 29 3.912 0.306 0.451 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.158 -0.610 1.913 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.786 -1.057 2.475 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.881 0.232 3.304 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.790 1.524 0.723 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.500 2.453 2.066 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.152 2.629 0.419 1.00 0.00 H new ATOM 434 N CYS A 30 7.095 0.186 1.560 1.00 0.00 N ATOM 435 CA CYS A 30 8.246 -0.246 0.776 1.00 0.00 C ATOM 436 C CYS A 30 7.802 -0.881 -0.538 1.00 0.00 C ATOM 437 O CYS A 30 6.606 -1.044 -0.788 1.00 0.00 O ATOM 438 CB CYS A 30 9.091 -1.239 1.575 1.00 0.00 C ATOM 439 SG CYS A 30 8.269 -2.835 1.885 1.00 0.00 S ATOM 0 H CYS A 30 7.079 -0.170 2.516 1.00 0.00 H new ATOM 0 HA CYS A 30 8.849 0.633 0.549 1.00 0.00 H new ATOM 0 HB2 CYS A 30 10.023 -1.420 1.039 1.00 0.00 H new ATOM 0 HB3 CYS A 30 9.356 -0.787 2.531 1.00 0.00 H new ATOM 0 HG CYS A 30 8.230 -3.062 3.165 1.00 0.00 H new ATOM 444 N ARG A 31 8.770 -1.239 -1.374 1.00 0.00 N ATOM 445 CA ARG A 31 8.479 -1.855 -2.662 1.00 0.00 C ATOM 446 C ARG A 31 8.270 -3.359 -2.511 1.00 0.00 C ATOM 447 O ARG A 31 8.392 -4.114 -3.476 1.00 0.00 O ATOM 448 CB ARG A 31 9.617 -1.586 -3.650 1.00 0.00 C ATOM 449 CG ARG A 31 10.977 -2.049 -3.154 1.00 0.00 C ATOM 450 CD ARG A 31 12.073 -1.736 -4.160 1.00 0.00 C ATOM 451 NE ARG A 31 12.918 -2.898 -4.428 1.00 0.00 N ATOM 452 CZ ARG A 31 13.617 -3.055 -5.547 1.00 0.00 C ATOM 453 NH1 ARG A 31 13.574 -2.130 -6.495 1.00 0.00 N ATOM 454 NH2 ARG A 31 14.363 -4.139 -5.717 1.00 0.00 N ATOM 0 H ARG A 31 9.764 -1.113 -1.182 1.00 0.00 H new ATOM 0 HA ARG A 31 7.560 -1.414 -3.047 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.394 -2.086 -4.593 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.660 -0.517 -3.859 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.204 -1.564 -2.205 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.951 -3.122 -2.965 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.623 -1.392 -5.091 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.689 -0.919 -3.783 1.00 0.00 H new ATOM 0 HE ARG A 31 12.974 -3.628 -3.718 1.00 0.00 H new ATOM 0 HH11 ARG A 31 13.003 -1.294 -6.367 1.00 0.00 H new ATOM 0 HH12 ARG A 31 14.112 -2.254 -7.353 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.400 -4.852 -4.989 1.00 0.00 H new ATOM 0 HH22 ARG A 31 14.899 -4.259 -6.576 1.00 0.00 H new ATOM 468 N ASP A 32 7.955 -3.787 -1.293 1.00 0.00 N ATOM 469 CA ASP A 32 7.728 -5.200 -1.014 1.00 0.00 C ATOM 470 C ASP A 32 6.363 -5.414 -0.366 1.00 0.00 C ATOM 471 O ASP A 32 5.881 -6.543 -0.267 1.00 0.00 O ATOM 472 CB ASP A 32 8.829 -5.746 -0.105 1.00 0.00 C ATOM 473 CG ASP A 32 8.963 -7.253 -0.198 1.00 0.00 C ATOM 474 OD1 ASP A 32 10.013 -7.727 -0.681 1.00 0.00 O ATOM 475 OD2 ASP A 32 8.020 -7.959 0.214 1.00 0.00 O ATOM 0 H ASP A 32 7.851 -3.175 -0.483 1.00 0.00 H new ATOM 0 HA ASP A 32 7.749 -5.739 -1.961 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.779 -5.283 -0.371 1.00 0.00 H new ATOM 0 HB3 ASP A 32 8.616 -5.466 0.927 1.00 0.00 H new ATOM 480 N CYS A 33 5.745 -4.323 0.073 1.00 0.00 N ATOM 481 CA CYS A 33 4.437 -4.390 0.713 1.00 0.00 C ATOM 482 C CYS A 33 3.348 -3.873 -0.221 1.00 0.00 C ATOM 483 O CYS A 33 2.199 -3.696 0.186 1.00 0.00 O ATOM 484 CB CYS A 33 4.439 -3.579 2.011 1.00 0.00 C ATOM 485 SG CYS A 33 5.269 -4.409 3.405 1.00 0.00 S ATOM 0 H CYS A 33 6.129 -3.381 -0.003 1.00 0.00 H new ATOM 0 HA CYS A 33 4.226 -5.434 0.945 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.928 -2.622 1.828 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.409 -3.362 2.293 1.00 0.00 H new ATOM 0 HG CYS A 33 5.734 -3.516 4.227 1.00 0.00 H new ATOM 490 N ARG A 34 3.716 -3.631 -1.474 1.00 0.00 N ATOM 491 CA ARG A 34 2.771 -3.133 -2.466 1.00 0.00 C ATOM 492 C ARG A 34 2.262 -4.268 -3.350 1.00 0.00 C ATOM 493 O ARG A 34 3.027 -5.143 -3.756 1.00 0.00 O ATOM 494 CB ARG A 34 3.427 -2.055 -3.331 1.00 0.00 C ATOM 495 CG ARG A 34 4.738 -1.533 -2.764 1.00 0.00 C ATOM 496 CD ARG A 34 5.325 -0.436 -3.638 1.00 0.00 C ATOM 497 NE ARG A 34 5.798 -0.952 -4.919 1.00 0.00 N ATOM 498 CZ ARG A 34 5.014 -1.119 -5.979 1.00 0.00 C ATOM 499 NH1 ARG A 34 3.726 -0.814 -5.909 1.00 0.00 N ATOM 500 NH2 ARG A 34 5.518 -1.594 -7.111 1.00 0.00 N ATOM 0 H ARG A 34 4.663 -3.772 -1.827 1.00 0.00 H new ATOM 0 HA ARG A 34 1.923 -2.699 -1.937 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.607 -2.460 -4.327 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.734 -1.222 -3.446 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.573 -1.149 -1.757 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.451 -2.353 -2.679 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.571 0.331 -3.812 1.00 0.00 H new ATOM 0 HD3 ARG A 34 6.151 0.043 -3.113 1.00 0.00 H new ATOM 0 HE ARG A 34 6.784 -1.198 -5.005 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.335 -0.450 -5.040 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.126 -0.943 -6.724 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.508 -1.831 -7.168 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.915 -1.722 -7.924 1.00 0.00 H new ATOM 514 N ILE A 35 0.966 -4.246 -3.644 1.00 0.00 N ATOM 515 CA ILE A 35 0.356 -5.272 -4.479 1.00 0.00 C ATOM 516 C ILE A 35 -0.148 -4.684 -5.793 1.00 0.00 C ATOM 517 O ILE A 35 -1.091 -3.892 -5.808 1.00 0.00 O ATOM 518 CB ILE A 35 -0.816 -5.964 -3.757 1.00 0.00 C ATOM 519 CG1 ILE A 35 -0.288 -6.964 -2.726 1.00 0.00 C ATOM 520 CG2 ILE A 35 -1.723 -6.658 -4.762 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.590 -6.335 -1.668 1.00 0.00 C ATOM 0 H ILE A 35 0.319 -3.529 -3.316 1.00 0.00 H new ATOM 0 HA ILE A 35 1.131 -6.010 -4.687 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.400 -5.207 -3.235 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.133 -7.454 -2.241 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.278 -7.740 -3.241 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.546 -7.142 -4.236 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.122 -5.923 -5.461 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.152 -7.407 -5.310 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.928 -7.103 -0.972 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.454 -5.869 -2.142 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.022 -5.579 -1.126 1.00 0.00 H new ATOM 533 N GLN A 36 0.484 -5.079 -6.893 1.00 0.00 N ATOM 534 CA GLN A 36 0.098 -4.591 -8.212 1.00 0.00 C ATOM 535 C GLN A 36 -1.389 -4.815 -8.462 1.00 0.00 C ATOM 536 O GLN A 36 -1.872 -5.946 -8.415 1.00 0.00 O ATOM 537 CB GLN A 36 0.921 -5.288 -9.298 1.00 0.00 C ATOM 538 CG GLN A 36 1.939 -4.380 -9.967 1.00 0.00 C ATOM 539 CD GLN A 36 1.346 -3.582 -11.111 1.00 0.00 C ATOM 540 OE1 GLN A 36 2.045 -3.215 -12.055 1.00 0.00 O ATOM 541 NE2 GLN A 36 0.049 -3.307 -11.031 1.00 0.00 N ATOM 0 H GLN A 36 1.265 -5.735 -6.897 1.00 0.00 H new ATOM 0 HA GLN A 36 0.296 -3.520 -8.247 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.440 -6.140 -8.858 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.245 -5.683 -10.057 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.351 -3.695 -9.226 1.00 0.00 H new ATOM 0 HG3 GLN A 36 2.767 -4.982 -10.340 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -0.493 -3.631 -10.230 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -0.405 -2.772 -11.771 1.00 0.00 H new ATOM 550 N GLU A 37 -2.109 -3.729 -8.726 1.00 0.00 N ATOM 551 CA GLU A 37 -3.543 -3.808 -8.981 1.00 0.00 C ATOM 552 C GLU A 37 -3.833 -3.746 -10.479 1.00 0.00 C ATOM 553 O GLU A 37 -3.077 -3.147 -11.243 1.00 0.00 O ATOM 554 CB GLU A 37 -4.276 -2.674 -8.261 1.00 0.00 C ATOM 555 CG GLU A 37 -4.221 -2.780 -6.746 1.00 0.00 C ATOM 556 CD GLU A 37 -5.122 -3.875 -6.206 1.00 0.00 C ATOM 557 OE1 GLU A 37 -4.630 -5.008 -6.021 1.00 0.00 O ATOM 558 OE2 GLU A 37 -6.315 -3.598 -5.969 1.00 0.00 O ATOM 0 H GLU A 37 -1.724 -2.786 -8.769 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.902 -4.763 -8.597 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.843 -1.721 -8.566 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.319 -2.667 -8.579 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.194 -2.973 -6.436 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -4.512 -1.825 -6.308 1.00 0.00 H new ATOM 565 N SER A 38 -4.933 -4.369 -10.889 1.00 0.00 N ATOM 566 CA SER A 38 -5.322 -4.388 -12.294 1.00 0.00 C ATOM 567 C SER A 38 -6.076 -3.115 -12.667 1.00 0.00 C ATOM 568 O SER A 38 -7.304 -3.110 -12.747 1.00 0.00 O ATOM 569 CB SER A 38 -6.189 -5.614 -12.589 1.00 0.00 C ATOM 570 OG SER A 38 -5.810 -6.224 -13.810 1.00 0.00 O ATOM 0 H SER A 38 -5.571 -4.867 -10.268 1.00 0.00 H new ATOM 0 HA SER A 38 -4.415 -4.441 -12.896 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.096 -6.333 -11.775 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.237 -5.319 -12.636 1.00 0.00 H new ATOM 0 HG SER A 38 -6.377 -7.006 -13.975 1.00 0.00 H new ATOM 576 N ASN A 39 -5.331 -2.039 -12.893 1.00 0.00 N ATOM 577 CA ASN A 39 -5.928 -0.758 -13.257 1.00 0.00 C ATOM 578 C ASN A 39 -4.855 0.252 -13.649 1.00 0.00 C ATOM 579 O ASN A 39 -5.067 1.092 -14.522 1.00 0.00 O ATOM 580 CB ASN A 39 -6.759 -0.211 -12.094 1.00 0.00 C ATOM 581 CG ASN A 39 -6.195 -0.608 -10.743 1.00 0.00 C ATOM 582 OD1 ASN A 39 -4.987 -0.792 -10.593 1.00 0.00 O ATOM 583 ND2 ASN A 39 -7.069 -0.741 -9.753 1.00 0.00 N ATOM 0 H ASN A 39 -4.313 -2.027 -12.831 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.579 -0.920 -14.116 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.802 0.876 -12.161 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -7.782 -0.576 -12.179 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -6.748 -1.006 -8.822 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -8.061 -0.578 -9.924 1.00 0.00 H new ATOM 590 N GLY A 40 -3.699 0.163 -12.996 1.00 0.00 N ATOM 591 CA GLY A 40 -2.609 1.074 -13.290 1.00 0.00 C ATOM 592 C GLY A 40 -1.924 1.581 -12.037 1.00 0.00 C ATOM 593 O GLY A 40 -0.903 2.268 -12.113 1.00 0.00 O ATOM 0 H GLY A 40 -3.499 -0.524 -12.269 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.878 0.569 -13.921 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.991 1.921 -13.860 1.00 0.00 H new ATOM 597 N THR A 41 -2.485 1.246 -10.880 1.00 0.00 N ATOM 598 CA THR A 41 -1.923 1.675 -9.606 1.00 0.00 C ATOM 599 C THR A 41 -1.580 0.477 -8.725 1.00 0.00 C ATOM 600 O THR A 41 -1.457 -0.647 -9.212 1.00 0.00 O ATOM 601 CB THR A 41 -2.895 2.594 -8.844 1.00 0.00 C ATOM 602 OG1 THR A 41 -2.224 3.207 -7.737 1.00 0.00 O ATOM 603 CG2 THR A 41 -4.101 1.813 -8.344 1.00 0.00 C ATOM 0 H THR A 41 -3.329 0.679 -10.799 1.00 0.00 H new ATOM 0 HA THR A 41 -1.013 2.229 -9.833 1.00 0.00 H new ATOM 0 HB THR A 41 -3.243 3.366 -9.530 1.00 0.00 H new ATOM 0 HG1 THR A 41 -2.794 3.907 -7.356 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.773 2.484 -7.809 1.00 0.00 H new ATOM 0 HG22 THR A 41 -4.627 1.373 -9.192 1.00 0.00 H new ATOM 0 HG23 THR A 41 -3.769 1.021 -7.673 1.00 0.00 H new ATOM 611 N TRP A 42 -1.428 0.726 -7.430 1.00 0.00 N ATOM 612 CA TRP A 42 -1.099 -0.332 -6.482 1.00 0.00 C ATOM 613 C TRP A 42 -1.673 -0.026 -5.104 1.00 0.00 C ATOM 614 O TRP A 42 -2.057 1.109 -4.819 1.00 0.00 O ATOM 615 CB TRP A 42 0.417 -0.510 -6.389 1.00 0.00 C ATOM 616 CG TRP A 42 1.135 0.733 -5.959 1.00 0.00 C ATOM 617 CD1 TRP A 42 1.800 1.615 -6.762 1.00 0.00 C ATOM 618 CD2 TRP A 42 1.263 1.229 -4.622 1.00 0.00 C ATOM 619 NE1 TRP A 42 2.333 2.630 -6.005 1.00 0.00 N ATOM 620 CE2 TRP A 42 2.017 2.417 -4.690 1.00 0.00 C ATOM 621 CE3 TRP A 42 0.812 0.788 -3.375 1.00 0.00 C ATOM 622 CZ2 TRP A 42 2.329 3.166 -3.558 1.00 0.00 C ATOM 623 CZ3 TRP A 42 1.123 1.531 -2.253 1.00 0.00 C ATOM 624 CH2 TRP A 42 1.875 2.710 -2.350 1.00 0.00 C ATOM 0 H TRP A 42 -1.527 1.651 -7.012 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.544 -1.259 -6.843 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.639 -1.312 -5.684 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.799 -0.824 -7.360 1.00 0.00 H new ATOM 0 HD1 TRP A 42 1.893 1.527 -7.834 1.00 0.00 H new ATOM 0 HE1 TRP A 42 2.876 3.415 -6.364 1.00 0.00 H new ATOM 0 HE3 TRP A 42 0.230 -0.118 -3.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.909 4.074 -3.631 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.781 1.198 -1.284 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.101 3.269 -1.454 1.00 0.00 H new ATOM 635 N ARG A 43 -1.728 -1.043 -4.250 1.00 0.00 N ATOM 636 CA ARG A 43 -2.256 -0.881 -2.901 1.00 0.00 C ATOM 637 C ARG A 43 -1.542 -1.809 -1.922 1.00 0.00 C ATOM 638 O ARG A 43 -1.423 -3.011 -2.164 1.00 0.00 O ATOM 639 CB ARG A 43 -3.759 -1.161 -2.882 1.00 0.00 C ATOM 640 CG ARG A 43 -4.606 0.031 -3.297 1.00 0.00 C ATOM 641 CD ARG A 43 -5.326 0.645 -2.106 1.00 0.00 C ATOM 642 NE ARG A 43 -6.699 0.163 -1.988 1.00 0.00 N ATOM 643 CZ ARG A 43 -7.714 0.658 -2.688 1.00 0.00 C ATOM 644 NH1 ARG A 43 -7.511 1.643 -3.551 1.00 0.00 N ATOM 645 NH2 ARG A 43 -8.936 0.166 -2.525 1.00 0.00 N ATOM 0 H ARG A 43 -1.413 -1.988 -4.469 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.081 0.149 -2.591 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.973 -1.997 -3.548 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.050 -1.471 -1.878 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.972 0.783 -3.767 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.336 -0.282 -4.043 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.780 0.411 -1.192 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.330 1.730 -2.205 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.889 -0.595 -1.333 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.573 2.023 -3.679 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.292 2.021 -4.087 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -9.096 -0.592 -1.862 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.715 0.546 -3.063 1.00 0.00 H new ATOM 659 N CYS A 44 -1.069 -1.244 -0.817 1.00 0.00 N ATOM 660 CA CYS A 44 -0.365 -2.019 0.198 1.00 0.00 C ATOM 661 C CYS A 44 -1.027 -3.380 0.398 1.00 0.00 C ATOM 662 O CYS A 44 -2.198 -3.567 0.073 1.00 0.00 O ATOM 663 CB CYS A 44 -0.334 -1.255 1.523 1.00 0.00 C ATOM 664 SG CYS A 44 -1.876 -1.374 2.486 1.00 0.00 S ATOM 0 H CYS A 44 -1.160 -0.251 -0.601 1.00 0.00 H new ATOM 0 HA CYS A 44 0.657 -2.178 -0.145 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.490 -1.632 2.129 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.125 -0.205 1.320 1.00 0.00 H new ATOM 0 HG CYS A 44 -2.835 -0.774 1.845 1.00 0.00 H new ATOM 669 N LYS A 45 -0.266 -4.327 0.937 1.00 0.00 N ATOM 670 CA LYS A 45 -0.777 -5.671 1.183 1.00 0.00 C ATOM 671 C LYS A 45 -2.035 -5.625 2.046 1.00 0.00 C ATOM 672 O LYS A 45 -2.960 -6.414 1.853 1.00 0.00 O ATOM 673 CB LYS A 45 0.291 -6.527 1.867 1.00 0.00 C ATOM 674 CG LYS A 45 1.710 -6.168 1.461 1.00 0.00 C ATOM 675 CD LYS A 45 2.642 -7.362 1.576 1.00 0.00 C ATOM 676 CE LYS A 45 3.004 -7.922 0.209 1.00 0.00 C ATOM 677 NZ LYS A 45 4.187 -8.823 0.273 1.00 0.00 N ATOM 0 H LYS A 45 0.707 -4.189 1.212 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.032 -6.117 0.222 1.00 0.00 H new ATOM 0 HB2 LYS A 45 0.193 -6.420 2.947 1.00 0.00 H new ATOM 0 HB3 LYS A 45 0.109 -7.576 1.632 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.714 -5.800 0.435 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.076 -5.358 2.092 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.550 -7.066 2.101 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.167 -8.139 2.174 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.153 -8.469 -0.196 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.210 -7.100 -0.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.105 -9.556 -0.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.053 -8.270 0.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.230 -9.273 1.210 1.00 0.00 H new ATOM 691 N VAL A 46 -2.063 -4.696 2.996 1.00 0.00 N ATOM 692 CA VAL A 46 -3.208 -4.546 3.885 1.00 0.00 C ATOM 693 C VAL A 46 -4.439 -4.072 3.121 1.00 0.00 C ATOM 694 O VAL A 46 -5.572 -4.275 3.559 1.00 0.00 O ATOM 695 CB VAL A 46 -2.908 -3.551 5.022 1.00 0.00 C ATOM 696 CG1 VAL A 46 -4.046 -3.538 6.033 1.00 0.00 C ATOM 697 CG2 VAL A 46 -1.589 -3.895 5.697 1.00 0.00 C ATOM 0 H VAL A 46 -1.305 -4.036 3.170 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.407 -5.528 4.314 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.821 -2.552 4.594 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -3.817 -2.830 6.829 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -4.970 -3.241 5.537 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.167 -4.535 6.458 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -1.393 -3.182 6.498 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.645 -4.901 6.113 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -0.783 -3.849 4.965 1.00 0.00 H new ATOM 707 N CYS A 47 -4.210 -3.439 1.975 1.00 0.00 N ATOM 708 CA CYS A 47 -5.299 -2.936 1.148 1.00 0.00 C ATOM 709 C CYS A 47 -5.704 -3.964 0.095 1.00 0.00 C ATOM 710 O CYS A 47 -6.879 -4.304 -0.035 1.00 0.00 O ATOM 711 CB CYS A 47 -4.889 -1.629 0.467 1.00 0.00 C ATOM 712 SG CYS A 47 -5.188 -0.140 1.474 1.00 0.00 S ATOM 0 H CYS A 47 -3.279 -3.262 1.598 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.155 -2.748 1.796 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -3.829 -1.679 0.217 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.434 -1.535 -0.472 1.00 0.00 H new ATOM 0 HG CYS A 47 -4.446 -0.181 2.541 1.00 0.00 H new ATOM 717 N ALA A 48 -4.721 -4.456 -0.652 1.00 0.00 N ATOM 718 CA ALA A 48 -4.973 -5.447 -1.690 1.00 0.00 C ATOM 719 C ALA A 48 -5.483 -6.754 -1.090 1.00 0.00 C ATOM 720 O ALA A 48 -6.091 -7.571 -1.782 1.00 0.00 O ATOM 721 CB ALA A 48 -3.711 -5.693 -2.502 1.00 0.00 C ATOM 0 H ALA A 48 -3.743 -4.184 -0.557 1.00 0.00 H new ATOM 0 HA ALA A 48 -5.746 -5.056 -2.351 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -3.914 -6.435 -3.274 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.392 -4.762 -2.970 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.921 -6.059 -1.845 1.00 0.00 H new ATOM 727 N LYS A 49 -5.231 -6.944 0.200 1.00 0.00 N ATOM 728 CA LYS A 49 -5.663 -8.151 0.894 1.00 0.00 C ATOM 729 C LYS A 49 -6.478 -7.802 2.137 1.00 0.00 C ATOM 730 O LYS A 49 -6.147 -6.864 2.862 1.00 0.00 O ATOM 731 CB LYS A 49 -4.454 -9.001 1.287 1.00 0.00 C ATOM 732 CG LYS A 49 -4.602 -10.471 0.937 1.00 0.00 C ATOM 733 CD LYS A 49 -3.808 -10.832 -0.307 1.00 0.00 C ATOM 734 CE LYS A 49 -4.600 -10.549 -1.576 1.00 0.00 C ATOM 735 NZ LYS A 49 -4.335 -11.564 -2.632 1.00 0.00 N ATOM 0 H LYS A 49 -4.729 -6.277 0.787 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.295 -8.723 0.214 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -3.567 -8.606 0.792 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -4.288 -8.907 2.360 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.264 -11.081 1.775 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -5.655 -10.704 0.778 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -2.878 -10.265 -0.323 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -3.537 -11.887 -0.274 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.665 -10.536 -1.344 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -4.343 -9.559 -1.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -4.893 -11.337 -3.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -3.323 -11.560 -2.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -4.604 -12.506 -2.283 1.00 0.00 H new