USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 451 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 6 LYS NZ :NH3+ -157:sc= 0.805 (180deg=0) USER MOD Set 1.2: A 24 TYR OH : rot 180:sc= 0.729 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 23 SER OG : rot 180:sc= 0.00841 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -170:sc= 0.0977 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.455) USER MOD Single : A 48 ASN : amide:sc= -0.438 K(o=-0.44,f=-4.1!) USER MOD Single : A 53 GLN : amide:sc= -0.688 K(o=-0.69,f=-1.9) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= -0.228 K(o=-0.23,f=-0.92) USER MOD Single : A 61 SER OG : rot -56:sc= 0.905 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -0.913 K(o=-0.91,f=-2.6!) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 CYS SG : rot 140:sc= -0.444 USER MOD ----------------------------------------------------------------- ATOM 17 N GLU A 2 -13.067 -3.340 10.358 1.00 0.00 N ATOM 18 CA GLU A 2 -12.869 -4.732 9.921 1.00 0.00 C ATOM 19 C GLU A 2 -11.731 -4.830 8.893 1.00 0.00 C ATOM 20 O GLU A 2 -11.011 -5.818 8.854 1.00 0.00 O ATOM 21 CB GLU A 2 -14.169 -5.329 9.348 1.00 0.00 C ATOM 22 CG GLU A 2 -15.489 -4.699 9.832 1.00 0.00 C ATOM 23 CD GLU A 2 -15.633 -4.760 11.356 1.00 0.00 C ATOM 24 OE1 GLU A 2 -15.654 -5.881 11.895 1.00 0.00 O ATOM 25 OE2 GLU A 2 -15.610 -3.658 11.974 1.00 0.00 O ATOM 0 HA GLU A 2 -12.589 -5.315 10.798 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -14.131 -5.248 8.262 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.191 -6.392 9.588 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -15.535 -3.660 9.505 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -16.329 -5.217 9.368 1.00 0.00 H new ATOM 32 N CYS A 3 -11.483 -3.776 8.104 1.00 0.00 N ATOM 33 CA CYS A 3 -10.379 -3.723 7.133 1.00 0.00 C ATOM 34 C CYS A 3 -9.029 -4.039 7.787 1.00 0.00 C ATOM 35 O CYS A 3 -8.290 -4.907 7.327 1.00 0.00 O ATOM 36 CB CYS A 3 -10.354 -2.334 6.488 1.00 0.00 C ATOM 37 SG CYS A 3 -11.860 -1.990 5.573 1.00 0.00 S ATOM 0 H CYS A 3 -12.048 -2.927 8.121 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.547 -4.484 6.371 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.219 -1.578 7.261 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.498 -2.261 5.817 1.00 0.00 H new ATOM 42 N VAL A 4 -8.760 -3.387 8.923 1.00 0.00 N ATOM 43 CA VAL A 4 -7.556 -3.601 9.744 1.00 0.00 C ATOM 44 C VAL A 4 -7.378 -5.056 10.185 1.00 0.00 C ATOM 45 O VAL A 4 -6.256 -5.505 10.365 1.00 0.00 O ATOM 46 CB VAL A 4 -7.555 -2.654 10.963 1.00 0.00 C ATOM 47 CG1 VAL A 4 -8.354 -3.165 12.177 1.00 0.00 C ATOM 48 CG2 VAL A 4 -6.125 -2.310 11.371 1.00 0.00 C ATOM 0 H VAL A 4 -9.385 -2.679 9.309 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.701 -3.367 9.109 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.076 -1.756 10.632 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.296 -2.435 12.984 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -9.396 -3.309 11.892 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.936 -4.113 12.515 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.143 -1.642 12.232 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.591 -3.224 11.632 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.618 -1.819 10.541 1.00 0.00 H new ATOM 58 N SER A 5 -8.483 -5.801 10.298 1.00 0.00 N ATOM 59 CA SER A 5 -8.504 -7.215 10.675 1.00 0.00 C ATOM 60 C SER A 5 -7.855 -8.084 9.602 1.00 0.00 C ATOM 61 O SER A 5 -7.169 -9.056 9.908 1.00 0.00 O ATOM 62 CB SER A 5 -9.952 -7.685 10.878 1.00 0.00 C ATOM 63 OG SER A 5 -10.004 -8.830 11.695 1.00 0.00 O ATOM 0 H SER A 5 -9.414 -5.423 10.124 1.00 0.00 H new ATOM 0 HA SER A 5 -7.941 -7.316 11.603 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.537 -6.885 11.331 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.405 -7.904 9.911 1.00 0.00 H new ATOM 0 HG SER A 5 -10.937 -9.108 11.810 1.00 0.00 H new ATOM 69 N LYS A 6 -8.030 -7.708 8.327 1.00 0.00 N ATOM 70 CA LYS A 6 -7.360 -8.374 7.211 1.00 0.00 C ATOM 71 C LYS A 6 -6.088 -7.675 6.742 1.00 0.00 C ATOM 72 O LYS A 6 -5.379 -8.248 5.923 1.00 0.00 O ATOM 73 CB LYS A 6 -8.349 -8.524 6.061 1.00 0.00 C ATOM 74 CG LYS A 6 -9.301 -9.715 6.210 1.00 0.00 C ATOM 75 CD LYS A 6 -8.579 -11.049 5.964 1.00 0.00 C ATOM 76 CE LYS A 6 -8.286 -11.305 4.478 1.00 0.00 C ATOM 77 NZ LYS A 6 -9.391 -12.054 3.830 1.00 0.00 N ATOM 0 H LYS A 6 -8.637 -6.938 8.046 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.033 -9.350 7.569 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.937 -7.610 5.979 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.794 -8.630 5.129 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.733 -9.713 7.211 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.127 -9.612 5.506 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.642 -11.057 6.521 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.189 -11.864 6.355 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.139 -10.354 3.965 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.357 -11.867 4.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.031 -12.543 2.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.775 -12.753 4.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.143 -11.392 3.552 1.00 0.00 H new ATOM 91 N GLY A 7 -5.795 -6.484 7.258 1.00 0.00 N ATOM 92 CA GLY A 7 -4.633 -5.685 6.873 1.00 0.00 C ATOM 93 C GLY A 7 -4.884 -4.864 5.610 1.00 0.00 C ATOM 94 O GLY A 7 -4.035 -4.825 4.729 1.00 0.00 O ATOM 0 H GLY A 7 -6.371 -6.037 7.971 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.368 -5.016 7.692 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.780 -6.344 6.711 1.00 0.00 H new ATOM 98 N PHE A 8 -6.048 -4.216 5.511 1.00 0.00 N ATOM 99 CA PHE A 8 -6.423 -3.320 4.413 1.00 0.00 C ATOM 100 C PHE A 8 -6.450 -1.854 4.848 1.00 0.00 C ATOM 101 O PHE A 8 -6.529 -1.551 6.040 1.00 0.00 O ATOM 102 CB PHE A 8 -7.788 -3.756 3.875 1.00 0.00 C ATOM 103 CG PHE A 8 -7.776 -5.144 3.283 1.00 0.00 C ATOM 104 CD1 PHE A 8 -6.852 -5.487 2.281 1.00 0.00 C ATOM 105 CD2 PHE A 8 -8.674 -6.111 3.758 1.00 0.00 C ATOM 106 CE1 PHE A 8 -6.834 -6.784 1.750 1.00 0.00 C ATOM 107 CE2 PHE A 8 -8.671 -7.397 3.195 1.00 0.00 C ATOM 108 CZ PHE A 8 -7.765 -7.733 2.182 1.00 0.00 C ATOM 0 H PHE A 8 -6.780 -4.303 6.216 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.670 -3.392 3.628 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.519 -3.718 4.683 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -8.116 -3.046 3.115 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -6.153 -4.748 1.919 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -9.364 -5.868 4.552 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.099 -7.051 1.005 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -9.376 -8.136 3.547 1.00 0.00 H new ATOM 0 HZ PHE A 8 -7.785 -8.717 1.738 1.00 0.00 H new ATOM 118 N GLY A 9 -6.438 -0.940 3.876 1.00 0.00 N ATOM 119 CA GLY A 9 -6.468 0.503 4.103 1.00 0.00 C ATOM 120 C GLY A 9 -7.764 1.120 3.588 1.00 0.00 C ATOM 121 O GLY A 9 -8.319 0.702 2.575 1.00 0.00 O ATOM 0 H GLY A 9 -6.406 -1.190 2.888 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.364 0.708 5.169 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.618 0.969 3.605 1.00 0.00 H new ATOM 125 N CYS A 10 -8.254 2.139 4.281 1.00 0.00 N ATOM 126 CA CYS A 10 -9.425 2.901 3.864 1.00 0.00 C ATOM 127 C CYS A 10 -9.074 3.976 2.859 1.00 0.00 C ATOM 128 O CYS A 10 -8.116 4.710 3.082 1.00 0.00 O ATOM 129 CB CYS A 10 -10.002 3.587 5.093 1.00 0.00 C ATOM 130 SG CYS A 10 -10.513 2.391 6.325 1.00 0.00 S ATOM 0 H CYS A 10 -7.846 2.464 5.158 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.132 2.212 3.401 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -9.257 4.258 5.521 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -10.855 4.201 4.803 1.00 0.00 H new ATOM 135 N LEU A 11 -9.884 4.114 1.810 1.00 0.00 N ATOM 136 CA LEU A 11 -9.682 5.103 0.753 1.00 0.00 C ATOM 137 C LEU A 11 -11.010 5.580 0.157 1.00 0.00 C ATOM 138 O LEU A 11 -12.011 4.879 0.252 1.00 0.00 O ATOM 139 CB LEU A 11 -8.793 4.470 -0.336 1.00 0.00 C ATOM 140 CG LEU A 11 -7.304 4.322 0.043 1.00 0.00 C ATOM 141 CD1 LEU A 11 -6.535 3.622 -1.072 1.00 0.00 C ATOM 142 CD2 LEU A 11 -6.685 5.693 0.330 1.00 0.00 C ATOM 0 H LEU A 11 -10.711 3.533 1.669 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.196 5.983 1.175 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.190 3.485 -0.581 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.864 5.076 -1.239 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.240 3.714 0.945 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.487 3.527 -0.787 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.957 2.631 -1.239 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.610 4.207 -1.989 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.635 5.570 0.596 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.764 6.321 -0.558 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.215 6.166 1.157 1.00 0.00 H new ATOM 154 N PRO A 12 -11.079 6.780 -0.441 1.00 0.00 N ATOM 155 CA PRO A 12 -12.291 7.259 -1.096 1.00 0.00 C ATOM 156 C PRO A 12 -12.642 6.383 -2.304 1.00 0.00 C ATOM 157 O PRO A 12 -11.769 5.972 -3.049 1.00 0.00 O ATOM 158 CB PRO A 12 -12.009 8.717 -1.460 1.00 0.00 C ATOM 159 CG PRO A 12 -10.491 8.779 -1.582 1.00 0.00 C ATOM 160 CD PRO A 12 -9.986 7.728 -0.595 1.00 0.00 C ATOM 0 HA PRO A 12 -13.168 7.199 -0.452 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.496 8.997 -2.394 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.376 9.398 -0.692 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.165 8.558 -2.598 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.113 9.771 -1.334 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.090 7.235 -0.971 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.723 8.182 0.361 1.00 0.00 H new ATOM 168 N GLN A 13 -13.932 6.136 -2.547 1.00 0.00 N ATOM 169 CA GLN A 13 -14.460 5.386 -3.709 1.00 0.00 C ATOM 170 C GLN A 13 -13.982 5.874 -5.088 1.00 0.00 C ATOM 171 O GLN A 13 -14.142 5.148 -6.070 1.00 0.00 O ATOM 172 CB GLN A 13 -15.989 5.457 -3.731 1.00 0.00 C ATOM 173 CG GLN A 13 -16.558 6.766 -3.177 1.00 0.00 C ATOM 174 CD GLN A 13 -18.003 6.947 -3.598 1.00 0.00 C ATOM 175 OE1 GLN A 13 -18.323 7.732 -4.465 1.00 0.00 O ATOM 176 NE2 GLN A 13 -18.917 6.205 -3.021 1.00 0.00 N ATOM 0 H GLN A 13 -14.670 6.461 -1.923 1.00 0.00 H new ATOM 0 HA GLN A 13 -14.075 4.377 -3.563 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -16.334 5.328 -4.757 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -16.390 4.625 -3.153 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -16.489 6.766 -2.089 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -15.963 7.606 -3.534 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -18.651 5.544 -2.291 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -19.894 6.289 -3.302 1.00 0.00 H new ATOM 185 N SER A 14 -13.528 7.128 -5.147 1.00 0.00 N ATOM 186 CA SER A 14 -12.841 7.742 -6.280 1.00 0.00 C ATOM 187 C SER A 14 -11.391 7.252 -6.437 1.00 0.00 C ATOM 188 O SER A 14 -11.011 6.851 -7.528 1.00 0.00 O ATOM 189 CB SER A 14 -12.902 9.262 -6.116 1.00 0.00 C ATOM 190 OG SER A 14 -12.497 9.884 -7.313 1.00 0.00 O ATOM 0 H SER A 14 -13.636 7.773 -4.365 1.00 0.00 H new ATOM 0 HA SER A 14 -13.348 7.443 -7.197 1.00 0.00 H new ATOM 0 HB2 SER A 14 -13.916 9.570 -5.860 1.00 0.00 H new ATOM 0 HB3 SER A 14 -12.257 9.575 -5.295 1.00 0.00 H new ATOM 0 HG SER A 14 -12.538 10.857 -7.206 1.00 0.00 H new ATOM 196 N ASP A 15 -10.603 7.209 -5.356 1.00 0.00 N ATOM 197 CA ASP A 15 -9.243 6.640 -5.342 1.00 0.00 C ATOM 198 C ASP A 15 -9.288 5.113 -5.532 1.00 0.00 C ATOM 199 O ASP A 15 -8.635 4.559 -6.413 1.00 0.00 O ATOM 200 CB ASP A 15 -8.580 7.030 -4.007 1.00 0.00 C ATOM 201 CG ASP A 15 -7.133 6.585 -3.822 1.00 0.00 C ATOM 202 OD1 ASP A 15 -6.900 5.363 -3.861 1.00 0.00 O ATOM 203 OD2 ASP A 15 -6.310 7.477 -3.525 1.00 0.00 O ATOM 0 H ASP A 15 -10.894 7.574 -4.449 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.655 7.038 -6.169 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.621 8.115 -3.907 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.174 6.613 -3.194 1.00 0.00 H new ATOM 208 N CYS A 16 -10.122 4.427 -4.742 1.00 0.00 N ATOM 209 CA CYS A 16 -10.186 2.973 -4.737 1.00 0.00 C ATOM 210 C CYS A 16 -11.113 2.443 -5.851 1.00 0.00 C ATOM 211 O CYS A 16 -12.330 2.704 -5.800 1.00 0.00 O ATOM 212 CB CYS A 16 -10.678 2.473 -3.379 1.00 0.00 C ATOM 213 SG CYS A 16 -10.380 0.711 -3.177 1.00 0.00 S ATOM 0 H CYS A 16 -10.769 4.871 -4.090 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.180 2.597 -4.924 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -10.174 3.022 -2.584 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -11.744 2.676 -3.280 1.00 0.00 H new ATOM 218 N PRO A 17 -10.601 1.656 -6.821 1.00 0.00 N ATOM 219 CA PRO A 17 -11.396 1.163 -7.940 1.00 0.00 C ATOM 220 C PRO A 17 -12.523 0.253 -7.448 1.00 0.00 C ATOM 221 O PRO A 17 -12.372 -0.466 -6.460 1.00 0.00 O ATOM 222 CB PRO A 17 -10.422 0.390 -8.838 1.00 0.00 C ATOM 223 CG PRO A 17 -9.318 -0.052 -7.885 1.00 0.00 C ATOM 224 CD PRO A 17 -9.261 1.077 -6.854 1.00 0.00 C ATOM 0 HA PRO A 17 -11.872 1.981 -8.481 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -10.907 -0.464 -9.311 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -10.031 1.019 -9.638 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -9.550 -1.010 -7.419 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.366 -0.172 -8.402 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -8.976 0.696 -5.873 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -8.519 1.825 -7.134 1.00 0.00 H new ATOM 232 N GLN A 18 -13.639 0.204 -8.188 1.00 0.00 N ATOM 233 CA GLN A 18 -14.776 -0.678 -7.876 1.00 0.00 C ATOM 234 C GLN A 18 -14.393 -2.156 -7.682 1.00 0.00 C ATOM 235 O GLN A 18 -15.110 -2.868 -6.993 1.00 0.00 O ATOM 236 CB GLN A 18 -15.892 -0.552 -8.930 1.00 0.00 C ATOM 237 CG GLN A 18 -15.439 -0.970 -10.345 1.00 0.00 C ATOM 238 CD GLN A 18 -16.577 -1.388 -11.274 1.00 0.00 C ATOM 239 OE1 GLN A 18 -17.747 -1.162 -11.022 1.00 0.00 O ATOM 240 NE2 GLN A 18 -16.270 -2.023 -12.387 1.00 0.00 N ATOM 0 H GLN A 18 -13.781 0.775 -9.021 1.00 0.00 H new ATOM 0 HA GLN A 18 -15.147 -0.328 -6.913 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -16.739 -1.169 -8.629 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -16.243 0.480 -8.957 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -14.900 -0.139 -10.801 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -14.735 -1.797 -10.258 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -15.294 -2.219 -12.610 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -17.008 -2.319 -13.026 1.00 0.00 H new ATOM 249 N GLU A 19 -13.274 -2.595 -8.267 1.00 0.00 N ATOM 250 CA GLU A 19 -12.723 -3.949 -8.138 1.00 0.00 C ATOM 251 C GLU A 19 -11.949 -4.187 -6.831 1.00 0.00 C ATOM 252 O GLU A 19 -11.887 -5.315 -6.345 1.00 0.00 O ATOM 253 CB GLU A 19 -11.816 -4.256 -9.346 1.00 0.00 C ATOM 254 CG GLU A 19 -10.476 -3.488 -9.399 1.00 0.00 C ATOM 255 CD GLU A 19 -9.348 -4.334 -10.009 1.00 0.00 C ATOM 256 OE1 GLU A 19 -9.071 -5.430 -9.452 1.00 0.00 O ATOM 257 OE2 GLU A 19 -8.763 -3.871 -11.012 1.00 0.00 O ATOM 0 H GLU A 19 -12.706 -1.996 -8.865 1.00 0.00 H new ATOM 0 HA GLU A 19 -13.576 -4.627 -8.112 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -11.600 -5.324 -9.351 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -12.373 -4.039 -10.258 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.603 -2.578 -9.985 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.194 -3.182 -8.392 1.00 0.00 H new ATOM 264 N ALA A 20 -11.353 -3.131 -6.269 1.00 0.00 N ATOM 265 CA ALA A 20 -10.602 -3.173 -5.023 1.00 0.00 C ATOM 266 C ALA A 20 -11.509 -2.930 -3.825 1.00 0.00 C ATOM 267 O ALA A 20 -11.149 -3.336 -2.728 1.00 0.00 O ATOM 268 CB ALA A 20 -9.531 -2.085 -5.022 1.00 0.00 C ATOM 0 H ALA A 20 -11.384 -2.200 -6.685 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.151 -4.163 -4.948 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.974 -2.124 -4.086 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.849 -2.245 -5.857 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.004 -1.108 -5.122 1.00 0.00 H new ATOM 274 N ARG A 21 -12.651 -2.247 -4.013 1.00 0.00 N ATOM 275 CA ARG A 21 -13.658 -2.050 -2.962 1.00 0.00 C ATOM 276 C ARG A 21 -13.983 -3.371 -2.264 1.00 0.00 C ATOM 277 O ARG A 21 -14.497 -4.294 -2.890 1.00 0.00 O ATOM 278 CB ARG A 21 -14.944 -1.436 -3.513 1.00 0.00 C ATOM 279 CG ARG A 21 -14.727 -0.037 -4.088 1.00 0.00 C ATOM 280 CD ARG A 21 -16.064 0.542 -4.545 1.00 0.00 C ATOM 281 NE ARG A 21 -15.877 1.804 -5.287 1.00 0.00 N ATOM 282 CZ ARG A 21 -16.785 2.388 -6.044 1.00 0.00 C ATOM 283 NH1 ARG A 21 -17.980 1.873 -6.171 1.00 0.00 N ATOM 284 NH2 ARG A 21 -16.513 3.497 -6.671 1.00 0.00 N ATOM 0 H ARG A 21 -12.900 -1.815 -4.903 1.00 0.00 H new ATOM 0 HA ARG A 21 -13.228 -1.355 -2.240 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -15.349 -2.085 -4.289 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -15.688 -1.387 -2.718 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -14.277 0.611 -3.336 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -14.033 -0.081 -4.927 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -16.579 -0.181 -5.178 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -16.701 0.718 -3.679 1.00 0.00 H new ATOM 0 HE ARG A 21 -14.969 2.263 -5.208 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -18.218 1.010 -5.682 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -18.674 2.334 -6.759 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -15.590 3.922 -6.579 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -17.223 3.940 -7.254 1.00 0.00 H new ATOM 298 N LEU A 22 -13.713 -3.448 -0.964 1.00 0.00 N ATOM 299 CA LEU A 22 -13.988 -4.640 -0.173 1.00 0.00 C ATOM 300 C LEU A 22 -15.290 -4.472 0.612 1.00 0.00 C ATOM 301 O LEU A 22 -15.842 -3.379 0.730 1.00 0.00 O ATOM 302 CB LEU A 22 -12.813 -4.930 0.774 1.00 0.00 C ATOM 303 CG LEU A 22 -11.438 -5.030 0.096 1.00 0.00 C ATOM 304 CD1 LEU A 22 -10.316 -4.904 1.115 1.00 0.00 C ATOM 305 CD2 LEU A 22 -11.303 -6.341 -0.685 1.00 0.00 C ATOM 0 H LEU A 22 -13.297 -2.685 -0.430 1.00 0.00 H new ATOM 0 HA LEU A 22 -14.105 -5.489 -0.846 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -12.772 -4.144 1.528 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -13.011 -5.865 1.298 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.357 -4.202 -0.608 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.354 -4.978 0.608 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -10.388 -3.940 1.618 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.401 -5.704 1.851 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.320 -6.385 -1.155 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -11.418 -7.184 -0.004 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -12.075 -6.388 -1.453 1.00 0.00 H new ATOM 317 N SER A 23 -15.727 -5.556 1.241 1.00 0.00 N ATOM 318 CA SER A 23 -16.918 -5.633 2.093 1.00 0.00 C ATOM 319 C SER A 23 -16.588 -5.586 3.588 1.00 0.00 C ATOM 320 O SER A 23 -17.449 -5.805 4.430 1.00 0.00 O ATOM 321 CB SER A 23 -17.689 -6.899 1.728 1.00 0.00 C ATOM 322 OG SER A 23 -16.816 -8.017 1.780 1.00 0.00 O ATOM 0 H SER A 23 -15.241 -6.450 1.171 1.00 0.00 H new ATOM 0 HA SER A 23 -17.534 -4.753 1.909 1.00 0.00 H new ATOM 0 HB2 SER A 23 -18.521 -7.042 2.417 1.00 0.00 H new ATOM 0 HB3 SER A 23 -18.115 -6.803 0.729 1.00 0.00 H new ATOM 0 HG SER A 23 -17.311 -8.830 1.547 1.00 0.00 H new ATOM 328 N TYR A 24 -15.346 -5.256 3.942 1.00 0.00 N ATOM 329 CA TYR A 24 -14.924 -5.090 5.333 1.00 0.00 C ATOM 330 C TYR A 24 -15.384 -3.748 5.923 1.00 0.00 C ATOM 331 O TYR A 24 -15.292 -3.538 7.123 1.00 0.00 O ATOM 332 CB TYR A 24 -13.405 -5.247 5.401 1.00 0.00 C ATOM 333 CG TYR A 24 -12.891 -6.546 4.819 1.00 0.00 C ATOM 334 CD1 TYR A 24 -13.199 -7.788 5.407 1.00 0.00 C ATOM 335 CD2 TYR A 24 -12.131 -6.503 3.648 1.00 0.00 C ATOM 336 CE1 TYR A 24 -12.712 -8.982 4.832 1.00 0.00 C ATOM 337 CE2 TYR A 24 -11.728 -7.688 3.017 1.00 0.00 C ATOM 338 CZ TYR A 24 -11.967 -8.927 3.631 1.00 0.00 C ATOM 339 OH TYR A 24 -11.372 -10.021 3.075 1.00 0.00 O ATOM 0 H TYR A 24 -14.599 -5.095 3.267 1.00 0.00 H new ATOM 0 HA TYR A 24 -15.398 -5.858 5.943 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -12.941 -4.415 4.871 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -13.090 -5.178 6.442 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -13.808 -7.827 6.298 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -11.852 -5.549 3.225 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.907 -9.932 5.307 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -11.233 -7.647 2.058 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.912 -9.759 2.250 1.00 0.00 H new ATOM 349 N GLY A 25 -15.872 -2.812 5.106 1.00 0.00 N ATOM 350 CA GLY A 25 -16.344 -1.505 5.567 1.00 0.00 C ATOM 351 C GLY A 25 -15.248 -0.797 6.347 1.00 0.00 C ATOM 352 O GLY A 25 -14.313 -0.360 5.704 1.00 0.00 O ATOM 0 H GLY A 25 -15.951 -2.941 4.097 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -16.644 -0.897 4.714 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -17.226 -1.629 6.196 1.00 0.00 H new ATOM 356 N GLY A 26 -15.338 -0.701 7.683 1.00 0.00 N ATOM 357 CA GLY A 26 -14.340 -0.134 8.608 1.00 0.00 C ATOM 358 C GLY A 26 -13.630 1.123 8.115 1.00 0.00 C ATOM 359 O GLY A 26 -12.494 1.360 8.486 1.00 0.00 O ATOM 0 H GLY A 26 -16.163 -1.039 8.179 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -14.834 0.095 9.552 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -13.589 -0.896 8.817 1.00 0.00 H new ATOM 363 N CYS A 27 -14.291 1.900 7.269 1.00 0.00 N ATOM 364 CA CYS A 27 -13.722 3.007 6.523 1.00 0.00 C ATOM 365 C CYS A 27 -14.768 4.095 6.381 1.00 0.00 C ATOM 366 O CYS A 27 -15.954 3.811 6.233 1.00 0.00 O ATOM 367 CB CYS A 27 -13.270 2.517 5.141 1.00 0.00 C ATOM 368 SG CYS A 27 -11.872 1.376 5.227 1.00 0.00 S ATOM 0 H CYS A 27 -15.284 1.768 7.077 1.00 0.00 H new ATOM 0 HA CYS A 27 -12.857 3.408 7.051 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -14.106 2.024 4.644 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -12.996 3.375 4.528 1.00 0.00 H new ATOM 373 N SER A 28 -14.311 5.345 6.376 1.00 0.00 N ATOM 374 CA SER A 28 -15.202 6.504 6.260 1.00 0.00 C ATOM 375 C SER A 28 -15.857 6.611 4.878 1.00 0.00 C ATOM 376 O SER A 28 -16.897 7.236 4.729 1.00 0.00 O ATOM 377 CB SER A 28 -14.412 7.780 6.547 1.00 0.00 C ATOM 378 OG SER A 28 -13.785 7.697 7.815 1.00 0.00 O ATOM 0 H SER A 28 -13.323 5.585 6.451 1.00 0.00 H new ATOM 0 HA SER A 28 -16.002 6.373 6.988 1.00 0.00 H new ATOM 0 HB2 SER A 28 -13.661 7.933 5.772 1.00 0.00 H new ATOM 0 HB3 SER A 28 -15.078 8.642 6.519 1.00 0.00 H new ATOM 0 HG SER A 28 -13.281 8.520 7.985 1.00 0.00 H new ATOM 384 N THR A 29 -15.242 6.004 3.865 1.00 0.00 N ATOM 385 CA THR A 29 -15.643 6.059 2.462 1.00 0.00 C ATOM 386 C THR A 29 -15.787 4.651 1.887 1.00 0.00 C ATOM 387 O THR A 29 -16.903 4.181 1.689 1.00 0.00 O ATOM 388 CB THR A 29 -14.610 6.867 1.671 1.00 0.00 C ATOM 389 OG1 THR A 29 -13.316 6.499 2.084 1.00 0.00 O ATOM 390 CG2 THR A 29 -14.635 8.369 1.906 1.00 0.00 C ATOM 0 H THR A 29 -14.409 5.432 4.008 1.00 0.00 H new ATOM 0 HA THR A 29 -16.614 6.549 2.385 1.00 0.00 H new ATOM 0 HB THR A 29 -14.856 6.653 0.631 1.00 0.00 H new ATOM 0 HG1 THR A 29 -12.661 7.119 1.700 1.00 0.00 H new ATOM 0 HG21 THR A 29 -13.865 8.845 1.299 1.00 0.00 H new ATOM 0 HG22 THR A 29 -15.612 8.764 1.629 1.00 0.00 H new ATOM 0 HG23 THR A 29 -14.446 8.576 2.959 1.00 0.00 H new ATOM 398 N VAL A 30 -14.681 3.964 1.587 1.00 0.00 N ATOM 399 CA VAL A 30 -14.690 2.572 1.140 1.00 0.00 C ATOM 400 C VAL A 30 -13.426 1.844 1.600 1.00 0.00 C ATOM 401 O VAL A 30 -12.371 2.446 1.801 1.00 0.00 O ATOM 402 CB VAL A 30 -14.926 2.516 -0.380 1.00 0.00 C ATOM 403 CG1 VAL A 30 -13.778 3.031 -1.238 1.00 0.00 C ATOM 404 CG2 VAL A 30 -15.255 1.130 -0.895 1.00 0.00 C ATOM 0 H VAL A 30 -13.745 4.365 1.649 1.00 0.00 H new ATOM 0 HA VAL A 30 -15.518 2.036 1.604 1.00 0.00 H new ATOM 0 HB VAL A 30 -15.780 3.185 -0.484 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -14.045 2.948 -2.291 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -13.582 4.075 -0.995 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -12.884 2.439 -1.043 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -15.408 1.169 -1.973 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -14.431 0.453 -0.670 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -16.163 0.769 -0.413 1.00 0.00 H new ATOM 414 N CYS A 31 -13.533 0.537 1.819 1.00 0.00 N ATOM 415 CA CYS A 31 -12.368 -0.291 2.104 1.00 0.00 C ATOM 416 C CYS A 31 -11.616 -0.612 0.814 1.00 0.00 C ATOM 417 O CYS A 31 -12.237 -1.086 -0.137 1.00 0.00 O ATOM 418 CB CYS A 31 -12.834 -1.575 2.771 1.00 0.00 C ATOM 419 SG CYS A 31 -11.506 -2.456 3.634 1.00 0.00 S ATOM 0 H CYS A 31 -14.417 0.028 1.804 1.00 0.00 H new ATOM 0 HA CYS A 31 -11.691 0.246 2.768 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -13.627 -1.340 3.481 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -13.266 -2.232 2.017 1.00 0.00 H new ATOM 424 N CYS A 32 -10.304 -0.388 0.792 1.00 0.00 N ATOM 425 CA CYS A 32 -9.450 -0.694 -0.347 1.00 0.00 C ATOM 426 C CYS A 32 -8.477 -1.831 -0.071 1.00 0.00 C ATOM 427 O CYS A 32 -7.860 -1.926 0.994 1.00 0.00 O ATOM 428 CB CYS A 32 -8.670 0.553 -0.753 1.00 0.00 C ATOM 429 SG CYS A 32 -8.450 0.632 -2.542 1.00 0.00 S ATOM 0 H CYS A 32 -9.799 0.018 1.580 1.00 0.00 H new ATOM 0 HA CYS A 32 -10.104 -1.019 -1.156 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.197 1.443 -0.409 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.696 0.551 -0.264 1.00 0.00 H new ATOM 434 N ASP A 33 -8.293 -2.681 -1.072 1.00 0.00 N ATOM 435 CA ASP A 33 -7.427 -3.836 -0.973 1.00 0.00 C ATOM 436 C ASP A 33 -5.996 -3.483 -1.375 1.00 0.00 C ATOM 437 O ASP A 33 -5.660 -3.338 -2.552 1.00 0.00 O ATOM 438 CB ASP A 33 -8.009 -4.981 -1.788 1.00 0.00 C ATOM 439 CG ASP A 33 -7.356 -6.303 -1.387 1.00 0.00 C ATOM 440 OD1 ASP A 33 -6.110 -6.307 -1.280 1.00 0.00 O ATOM 441 OD2 ASP A 33 -8.072 -7.309 -1.196 1.00 0.00 O ATOM 0 H ASP A 33 -8.746 -2.583 -1.980 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.374 -4.167 0.064 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.086 -5.037 -1.631 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -7.851 -4.797 -2.851 1.00 0.00 H new ATOM 446 N LEU A 34 -5.135 -3.355 -0.367 1.00 0.00 N ATOM 447 CA LEU A 34 -3.715 -3.108 -0.566 1.00 0.00 C ATOM 448 C LEU A 34 -3.051 -4.209 -1.408 1.00 0.00 C ATOM 449 O LEU A 34 -2.147 -3.892 -2.169 1.00 0.00 O ATOM 450 CB LEU A 34 -3.021 -2.990 0.795 1.00 0.00 C ATOM 451 CG LEU A 34 -3.551 -1.859 1.702 1.00 0.00 C ATOM 452 CD1 LEU A 34 -2.994 -2.064 3.106 1.00 0.00 C ATOM 453 CD2 LEU A 34 -3.203 -0.444 1.217 1.00 0.00 C ATOM 0 H LEU A 34 -5.408 -3.421 0.614 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.610 -2.173 -1.117 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.126 -3.938 1.323 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.955 -2.833 0.630 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.639 -1.922 1.681 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.359 -1.273 3.761 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.320 -3.031 3.489 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.905 -2.035 3.073 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.613 0.290 1.911 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.120 -0.332 1.169 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.629 -0.284 0.227 1.00 0.00 H new ATOM 465 N SER A 35 -3.497 -5.466 -1.306 1.00 0.00 N ATOM 466 CA SER A 35 -2.987 -6.610 -2.077 1.00 0.00 C ATOM 467 C SER A 35 -3.337 -6.497 -3.566 1.00 0.00 C ATOM 468 O SER A 35 -2.577 -6.956 -4.417 1.00 0.00 O ATOM 469 CB SER A 35 -3.594 -7.911 -1.522 1.00 0.00 C ATOM 470 OG SER A 35 -2.732 -9.020 -1.699 1.00 0.00 O ATOM 0 H SER A 35 -4.247 -5.725 -0.665 1.00 0.00 H new ATOM 0 HA SER A 35 -1.901 -6.617 -1.981 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.809 -7.786 -0.461 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.544 -8.108 -2.019 1.00 0.00 H new ATOM 0 HG SER A 35 -3.154 -9.824 -1.332 1.00 0.00 H new ATOM 548 N LYS A 41 2.255 -1.922 -0.403 1.00 0.00 N ATOM 549 CA LYS A 41 1.372 -1.991 0.750 1.00 0.00 C ATOM 550 C LYS A 41 0.970 -3.418 1.115 1.00 0.00 C ATOM 551 O LYS A 41 0.913 -3.717 2.300 1.00 0.00 O ATOM 552 CB LYS A 41 0.132 -1.161 0.443 1.00 0.00 C ATOM 553 CG LYS A 41 0.411 0.303 0.082 1.00 0.00 C ATOM 554 CD LYS A 41 0.860 1.101 1.306 1.00 0.00 C ATOM 555 CE LYS A 41 1.660 2.322 0.864 1.00 0.00 C ATOM 556 NZ LYS A 41 1.720 3.327 1.952 1.00 0.00 N ATOM 0 HA LYS A 41 1.909 -1.600 1.614 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.405 -1.628 -0.382 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -0.529 -1.187 1.309 1.00 0.00 H new ATOM 0 HG2 LYS A 41 1.181 0.350 -0.688 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -0.488 0.754 -0.339 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -0.008 1.415 1.885 1.00 0.00 H new ATOM 0 HD3 LYS A 41 1.468 0.473 1.957 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.669 2.020 0.584 1.00 0.00 H new ATOM 0 HE3 LYS A 41 1.202 2.763 -0.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 2.268 4.151 1.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 0.756 3.628 2.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 2.178 2.908 2.787 1.00 0.00 H new ATOM 570 N GLY A 42 0.727 -4.295 0.137 1.00 0.00 N ATOM 571 CA GLY A 42 0.369 -5.702 0.361 1.00 0.00 C ATOM 572 C GLY A 42 1.339 -6.442 1.291 1.00 0.00 C ATOM 573 O GLY A 42 0.918 -7.151 2.198 1.00 0.00 O ATOM 0 H GLY A 42 0.774 -4.045 -0.851 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -0.634 -5.750 0.784 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.335 -6.217 -0.599 1.00 0.00 H new ATOM 577 N LYS A 43 2.649 -6.228 1.113 1.00 0.00 N ATOM 578 CA LYS A 43 3.736 -6.733 1.974 1.00 0.00 C ATOM 579 C LYS A 43 3.933 -5.926 3.267 1.00 0.00 C ATOM 580 O LYS A 43 4.999 -6.027 3.862 1.00 0.00 O ATOM 581 CB LYS A 43 5.059 -6.797 1.190 1.00 0.00 C ATOM 582 CG LYS A 43 4.967 -7.661 -0.073 1.00 0.00 C ATOM 583 CD LYS A 43 6.340 -8.122 -0.583 1.00 0.00 C ATOM 584 CE LYS A 43 7.071 -6.991 -1.307 1.00 0.00 C ATOM 585 NZ LYS A 43 7.837 -6.099 -0.408 1.00 0.00 N ATOM 0 H LYS A 43 3.000 -5.674 0.332 1.00 0.00 H new ATOM 0 HA LYS A 43 3.431 -7.734 2.279 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.359 -5.787 0.911 1.00 0.00 H new ATOM 0 HB3 LYS A 43 5.840 -7.194 1.839 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.350 -8.535 0.135 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.465 -7.096 -0.858 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.944 -8.470 0.255 1.00 0.00 H new ATOM 0 HD3 LYS A 43 6.214 -8.968 -1.259 1.00 0.00 H new ATOM 0 HE2 LYS A 43 7.752 -7.423 -2.041 1.00 0.00 H new ATOM 0 HE3 LYS A 43 6.343 -6.396 -1.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 8.660 -5.717 -0.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.229 -5.316 -0.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 8.162 -6.637 0.421 1.00 0.00 H new ATOM 599 N GLY A 44 2.972 -5.089 3.659 1.00 0.00 N ATOM 600 CA GLY A 44 3.026 -4.184 4.817 1.00 0.00 C ATOM 601 C GLY A 44 4.133 -3.120 4.741 1.00 0.00 C ATOM 602 O GLY A 44 4.692 -2.723 5.761 1.00 0.00 O ATOM 0 H GLY A 44 2.088 -5.017 3.155 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.063 -3.683 4.916 1.00 0.00 H new ATOM 0 HA3 GLY A 44 3.171 -4.777 5.720 1.00 0.00 H new ATOM 606 N GLY A 45 4.457 -2.656 3.533 1.00 0.00 N ATOM 607 CA GLY A 45 5.441 -1.604 3.293 1.00 0.00 C ATOM 608 C GLY A 45 4.820 -0.220 3.122 1.00 0.00 C ATOM 609 O GLY A 45 3.607 -0.045 2.981 1.00 0.00 O ATOM 0 H GLY A 45 4.032 -3.010 2.676 1.00 0.00 H new ATOM 0 HA2 GLY A 45 6.144 -1.578 4.125 1.00 0.00 H new ATOM 0 HA3 GLY A 45 6.014 -1.850 2.399 1.00 0.00 H new ATOM 613 N GLU A 46 5.677 0.793 3.088 1.00 0.00 N ATOM 614 CA GLU A 46 5.313 2.194 2.930 1.00 0.00 C ATOM 615 C GLU A 46 6.278 2.931 1.984 1.00 0.00 C ATOM 616 O GLU A 46 7.471 2.641 1.887 1.00 0.00 O ATOM 617 CB GLU A 46 5.228 2.828 4.328 1.00 0.00 C ATOM 618 CG GLU A 46 4.821 4.307 4.304 1.00 0.00 C ATOM 619 CD GLU A 46 4.898 4.971 5.683 1.00 0.00 C ATOM 620 OE1 GLU A 46 4.838 4.238 6.693 1.00 0.00 O ATOM 621 OE2 GLU A 46 5.031 6.212 5.689 1.00 0.00 O ATOM 0 H GLU A 46 6.684 0.655 3.173 1.00 0.00 H new ATOM 0 HA GLU A 46 4.337 2.278 2.451 1.00 0.00 H new ATOM 0 HB2 GLU A 46 4.509 2.271 4.928 1.00 0.00 H new ATOM 0 HB3 GLU A 46 6.196 2.733 4.821 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.468 4.845 3.611 1.00 0.00 H new ATOM 0 HG3 GLU A 46 3.804 4.392 3.922 1.00 0.00 H new ATOM 628 N CYS A 47 5.765 3.946 1.290 1.00 0.00 N ATOM 629 CA CYS A 47 6.575 4.824 0.456 1.00 0.00 C ATOM 630 C CYS A 47 7.441 5.749 1.307 1.00 0.00 C ATOM 631 O CYS A 47 6.918 6.529 2.094 1.00 0.00 O ATOM 632 CB CYS A 47 5.655 5.630 -0.458 1.00 0.00 C ATOM 633 SG CYS A 47 4.888 4.606 -1.737 1.00 0.00 S ATOM 0 H CYS A 47 4.772 4.181 1.292 1.00 0.00 H new ATOM 0 HA CYS A 47 7.249 4.218 -0.150 1.00 0.00 H new ATOM 0 HB2 CYS A 47 4.877 6.104 0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 47 6.225 6.430 -0.930 1.00 0.00 H new ATOM 638 N ASN A 48 8.757 5.665 1.144 1.00 0.00 N ATOM 639 CA ASN A 48 9.726 6.499 1.843 1.00 0.00 C ATOM 640 C ASN A 48 10.399 7.484 0.868 1.00 0.00 C ATOM 641 O ASN A 48 10.543 7.180 -0.323 1.00 0.00 O ATOM 642 CB ASN A 48 10.740 5.595 2.568 1.00 0.00 C ATOM 643 CG ASN A 48 10.199 5.067 3.883 1.00 0.00 C ATOM 644 OD1 ASN A 48 10.763 5.295 4.940 1.00 0.00 O ATOM 645 ND2 ASN A 48 9.089 4.371 3.876 1.00 0.00 N ATOM 0 H ASN A 48 9.190 4.998 0.505 1.00 0.00 H new ATOM 0 HA ASN A 48 9.222 7.108 2.594 1.00 0.00 H new ATOM 0 HB2 ASN A 48 11.003 4.757 1.923 1.00 0.00 H new ATOM 0 HB3 ASN A 48 11.657 6.155 2.753 1.00 0.00 H new ATOM 0 HD21 ASN A 48 8.700 4.022 4.752 1.00 0.00 H new ATOM 0 HD22 ASN A 48 8.614 4.178 2.994 1.00 0.00 H new ATOM 652 N PRO A 49 10.822 8.661 1.362 1.00 0.00 N ATOM 653 CA PRO A 49 11.538 9.640 0.555 1.00 0.00 C ATOM 654 C PRO A 49 12.925 9.139 0.167 1.00 0.00 C ATOM 655 O PRO A 49 13.553 8.381 0.907 1.00 0.00 O ATOM 656 CB PRO A 49 11.585 10.917 1.401 1.00 0.00 C ATOM 657 CG PRO A 49 11.486 10.410 2.837 1.00 0.00 C ATOM 658 CD PRO A 49 10.637 9.148 2.721 1.00 0.00 C ATOM 0 HA PRO A 49 11.037 9.827 -0.395 1.00 0.00 H new ATOM 0 HB2 PRO A 49 12.509 11.472 1.236 1.00 0.00 H new ATOM 0 HB3 PRO A 49 10.762 11.589 1.157 1.00 0.00 H new ATOM 0 HG2 PRO A 49 12.470 10.193 3.253 1.00 0.00 H new ATOM 0 HG3 PRO A 49 11.019 11.147 3.490 1.00 0.00 H new ATOM 0 HD2 PRO A 49 10.950 8.400 3.449 1.00 0.00 H new ATOM 0 HD3 PRO A 49 9.587 9.365 2.918 1.00 0.00 H new ATOM 666 N LEU A 50 13.450 9.612 -0.966 1.00 0.00 N ATOM 667 CA LEU A 50 14.820 9.303 -1.398 1.00 0.00 C ATOM 668 C LEU A 50 15.895 9.708 -0.377 1.00 0.00 C ATOM 669 O LEU A 50 16.959 9.089 -0.337 1.00 0.00 O ATOM 670 CB LEU A 50 15.128 9.934 -2.764 1.00 0.00 C ATOM 671 CG LEU A 50 14.093 9.673 -3.869 1.00 0.00 C ATOM 672 CD1 LEU A 50 14.549 10.327 -5.178 1.00 0.00 C ATOM 673 CD2 LEU A 50 13.837 8.181 -4.070 1.00 0.00 C ATOM 0 H LEU A 50 12.941 10.218 -1.610 1.00 0.00 H new ATOM 0 HA LEU A 50 14.860 8.217 -1.483 1.00 0.00 H new ATOM 0 HB2 LEU A 50 15.227 11.011 -2.632 1.00 0.00 H new ATOM 0 HB3 LEU A 50 16.096 9.565 -3.104 1.00 0.00 H new ATOM 0 HG LEU A 50 13.149 10.120 -3.556 1.00 0.00 H new ATOM 0 HD11 LEU A 50 13.810 10.137 -5.956 1.00 0.00 H new ATOM 0 HD12 LEU A 50 14.653 11.402 -5.031 1.00 0.00 H new ATOM 0 HD13 LEU A 50 15.509 9.907 -5.479 1.00 0.00 H new ATOM 0 HD21 LEU A 50 13.099 8.042 -4.860 1.00 0.00 H new ATOM 0 HD22 LEU A 50 14.767 7.687 -4.351 1.00 0.00 H new ATOM 0 HD23 LEU A 50 13.462 7.748 -3.143 1.00 0.00 H new ATOM 685 N ASP A 51 15.580 10.686 0.475 1.00 0.00 N ATOM 686 CA ASP A 51 16.418 11.184 1.565 1.00 0.00 C ATOM 687 C ASP A 51 16.488 10.216 2.753 1.00 0.00 C ATOM 688 O ASP A 51 17.420 10.278 3.552 1.00 0.00 O ATOM 689 CB ASP A 51 15.858 12.533 2.035 1.00 0.00 C ATOM 690 CG ASP A 51 15.962 13.611 0.953 1.00 0.00 C ATOM 691 OD1 ASP A 51 17.020 13.668 0.290 1.00 0.00 O ATOM 692 OD2 ASP A 51 14.957 14.331 0.784 1.00 0.00 O ATOM 0 H ASP A 51 14.687 11.176 0.419 1.00 0.00 H new ATOM 0 HA ASP A 51 17.434 11.289 1.183 1.00 0.00 H new ATOM 0 HB2 ASP A 51 14.814 12.410 2.324 1.00 0.00 H new ATOM 0 HB3 ASP A 51 16.399 12.859 2.924 1.00 0.00 H new ATOM 697 N ARG A 52 15.530 9.283 2.870 1.00 0.00 N ATOM 698 CA ARG A 52 15.509 8.224 3.882 1.00 0.00 C ATOM 699 C ARG A 52 16.247 6.981 3.381 1.00 0.00 C ATOM 700 O ARG A 52 16.056 6.488 2.266 1.00 0.00 O ATOM 701 CB ARG A 52 14.052 7.919 4.265 1.00 0.00 C ATOM 702 CG ARG A 52 13.877 6.884 5.383 1.00 0.00 C ATOM 703 CD ARG A 52 14.238 7.463 6.755 1.00 0.00 C ATOM 704 NE ARG A 52 13.564 6.727 7.841 1.00 0.00 N ATOM 705 CZ ARG A 52 13.869 6.749 9.125 1.00 0.00 C ATOM 706 NH1 ARG A 52 14.877 7.449 9.567 1.00 0.00 N ATOM 707 NH2 ARG A 52 13.163 6.074 9.989 1.00 0.00 N ATOM 0 H ARG A 52 14.726 9.247 2.243 1.00 0.00 H new ATOM 0 HA ARG A 52 16.034 8.559 4.777 1.00 0.00 H new ATOM 0 HB2 ARG A 52 13.571 8.848 4.572 1.00 0.00 H new ATOM 0 HB3 ARG A 52 13.526 7.566 3.378 1.00 0.00 H new ATOM 0 HG2 ARG A 52 12.845 6.534 5.396 1.00 0.00 H new ATOM 0 HG3 ARG A 52 14.505 6.017 5.178 1.00 0.00 H new ATOM 0 HD2 ARG A 52 15.318 7.419 6.898 1.00 0.00 H new ATOM 0 HD3 ARG A 52 13.954 8.515 6.795 1.00 0.00 H new ATOM 0 HE ARG A 52 12.777 6.137 7.571 1.00 0.00 H new ATOM 0 HH11 ARG A 52 15.445 7.992 8.917 1.00 0.00 H new ATOM 0 HH12 ARG A 52 15.097 7.453 10.563 1.00 0.00 H new ATOM 0 HH21 ARG A 52 12.365 5.521 9.675 1.00 0.00 H new ATOM 0 HH22 ARG A 52 13.408 6.099 10.979 1.00 0.00 H new ATOM 721 N GLN A 53 17.078 6.428 4.254 1.00 0.00 N ATOM 722 CA GLN A 53 17.836 5.203 4.029 1.00 0.00 C ATOM 723 C GLN A 53 17.086 4.021 4.642 1.00 0.00 C ATOM 724 O GLN A 53 16.806 4.002 5.840 1.00 0.00 O ATOM 725 CB GLN A 53 19.243 5.327 4.631 1.00 0.00 C ATOM 726 CG GLN A 53 20.138 6.370 3.933 1.00 0.00 C ATOM 727 CD GLN A 53 19.632 7.803 4.077 1.00 0.00 C ATOM 728 OE1 GLN A 53 19.134 8.193 5.121 1.00 0.00 O ATOM 729 NE2 GLN A 53 19.663 8.595 3.029 1.00 0.00 N ATOM 0 H GLN A 53 17.250 6.835 5.173 1.00 0.00 H new ATOM 0 HA GLN A 53 17.943 5.036 2.957 1.00 0.00 H new ATOM 0 HB2 GLN A 53 19.153 5.589 5.685 1.00 0.00 H new ATOM 0 HB3 GLN A 53 19.733 4.355 4.585 1.00 0.00 H new ATOM 0 HG2 GLN A 53 21.145 6.306 4.345 1.00 0.00 H new ATOM 0 HG3 GLN A 53 20.210 6.124 2.874 1.00 0.00 H new ATOM 0 HE21 GLN A 53 20.079 8.270 2.156 1.00 0.00 H new ATOM 0 HE22 GLN A 53 19.271 9.535 3.088 1.00 0.00 H new ATOM 738 N CYS A 54 16.739 3.041 3.814 1.00 0.00 N ATOM 739 CA CYS A 54 16.054 1.816 4.204 1.00 0.00 C ATOM 740 C CYS A 54 16.116 0.795 3.061 1.00 0.00 C ATOM 741 O CYS A 54 16.557 1.104 1.952 1.00 0.00 O ATOM 742 CB CYS A 54 14.614 2.149 4.644 1.00 0.00 C ATOM 743 SG CYS A 54 13.675 3.298 3.599 1.00 0.00 S ATOM 0 H CYS A 54 16.935 3.081 2.814 1.00 0.00 H new ATOM 0 HA CYS A 54 16.551 1.357 5.058 1.00 0.00 H new ATOM 0 HB2 CYS A 54 14.055 1.215 4.707 1.00 0.00 H new ATOM 0 HB3 CYS A 54 14.655 2.564 5.651 1.00 0.00 H new ATOM 748 N LYS A 55 15.696 -0.439 3.355 1.00 0.00 N ATOM 749 CA LYS A 55 15.589 -1.532 2.390 1.00 0.00 C ATOM 750 C LYS A 55 14.394 -1.301 1.478 1.00 0.00 C ATOM 751 O LYS A 55 13.256 -1.443 1.922 1.00 0.00 O ATOM 752 CB LYS A 55 15.464 -2.865 3.136 1.00 0.00 C ATOM 753 CG LYS A 55 15.963 -4.029 2.268 1.00 0.00 C ATOM 754 CD LYS A 55 15.985 -5.332 3.077 1.00 0.00 C ATOM 755 CE LYS A 55 17.140 -5.317 4.090 1.00 0.00 C ATOM 756 NZ LYS A 55 16.903 -6.246 5.220 1.00 0.00 N ATOM 0 H LYS A 55 15.414 -0.710 4.297 1.00 0.00 H new ATOM 0 HA LYS A 55 16.486 -1.566 1.772 1.00 0.00 H new ATOM 0 HB2 LYS A 55 16.039 -2.824 4.061 1.00 0.00 H new ATOM 0 HB3 LYS A 55 14.424 -3.034 3.415 1.00 0.00 H new ATOM 0 HG2 LYS A 55 15.316 -4.145 1.398 1.00 0.00 H new ATOM 0 HG3 LYS A 55 16.963 -3.809 1.894 1.00 0.00 H new ATOM 0 HD2 LYS A 55 15.037 -5.459 3.600 1.00 0.00 H new ATOM 0 HD3 LYS A 55 16.094 -6.183 2.404 1.00 0.00 H new ATOM 0 HE2 LYS A 55 18.067 -5.589 3.586 1.00 0.00 H new ATOM 0 HE3 LYS A 55 17.271 -4.306 4.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 17.707 -6.204 5.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 16.032 -5.972 5.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 16.804 -7.216 4.857 1.00 0.00 H new ATOM 770 N GLU A 56 14.666 -0.954 0.230 1.00 0.00 N ATOM 771 CA GLU A 56 13.659 -0.800 -0.813 1.00 0.00 C ATOM 772 C GLU A 56 13.874 -1.856 -1.901 1.00 0.00 C ATOM 773 O GLU A 56 15.005 -2.279 -2.144 1.00 0.00 O ATOM 774 CB GLU A 56 13.671 0.654 -1.315 1.00 0.00 C ATOM 775 CG GLU A 56 14.811 1.005 -2.284 1.00 0.00 C ATOM 776 CD GLU A 56 14.345 0.918 -3.737 1.00 0.00 C ATOM 777 OE1 GLU A 56 13.503 1.777 -4.066 1.00 0.00 O ATOM 778 OE2 GLU A 56 14.808 0.031 -4.489 1.00 0.00 O ATOM 0 H GLU A 56 15.614 -0.767 -0.095 1.00 0.00 H new ATOM 0 HA GLU A 56 12.655 -0.980 -0.428 1.00 0.00 H new ATOM 0 HB2 GLU A 56 12.721 0.858 -1.809 1.00 0.00 H new ATOM 0 HB3 GLU A 56 13.732 1.318 -0.453 1.00 0.00 H new ATOM 0 HG2 GLU A 56 15.173 2.012 -2.075 1.00 0.00 H new ATOM 0 HG3 GLU A 56 15.649 0.326 -2.126 1.00 0.00 H new ATOM 785 N LEU A 57 12.789 -2.345 -2.499 1.00 0.00 N ATOM 786 CA LEU A 57 12.847 -3.259 -3.640 1.00 0.00 C ATOM 787 C LEU A 57 12.683 -2.485 -4.950 1.00 0.00 C ATOM 788 O LEU A 57 11.758 -1.690 -5.069 1.00 0.00 O ATOM 789 CB LEU A 57 11.711 -4.285 -3.507 1.00 0.00 C ATOM 790 CG LEU A 57 11.804 -5.433 -4.525 1.00 0.00 C ATOM 791 CD1 LEU A 57 12.869 -6.440 -4.098 1.00 0.00 C ATOM 792 CD2 LEU A 57 10.457 -6.143 -4.652 1.00 0.00 C ATOM 0 H LEU A 57 11.839 -2.117 -2.204 1.00 0.00 H new ATOM 0 HA LEU A 57 13.813 -3.763 -3.651 1.00 0.00 H new ATOM 0 HB2 LEU A 57 11.723 -4.701 -2.499 1.00 0.00 H new ATOM 0 HB3 LEU A 57 10.755 -3.776 -3.631 1.00 0.00 H new ATOM 0 HG LEU A 57 12.079 -5.009 -5.491 1.00 0.00 H new ATOM 0 HD11 LEU A 57 12.922 -7.246 -4.830 1.00 0.00 H new ATOM 0 HD12 LEU A 57 13.837 -5.942 -4.036 1.00 0.00 H new ATOM 0 HD13 LEU A 57 12.610 -6.852 -3.123 1.00 0.00 H new ATOM 0 HD21 LEU A 57 10.540 -6.953 -5.377 1.00 0.00 H new ATOM 0 HD22 LEU A 57 10.168 -6.551 -3.683 1.00 0.00 H new ATOM 0 HD23 LEU A 57 9.701 -5.432 -4.987 1.00 0.00 H new ATOM 804 N GLN A 58 13.439 -2.835 -5.987 1.00 0.00 N ATOM 805 CA GLN A 58 13.334 -2.197 -7.304 1.00 0.00 C ATOM 806 C GLN A 58 11.961 -2.413 -7.954 1.00 0.00 C ATOM 807 O GLN A 58 11.379 -1.485 -8.506 1.00 0.00 O ATOM 808 CB GLN A 58 14.440 -2.724 -8.225 1.00 0.00 C ATOM 809 CG GLN A 58 15.820 -2.158 -7.867 1.00 0.00 C ATOM 810 CD GLN A 58 16.378 -2.723 -6.563 1.00 0.00 C ATOM 811 OE1 GLN A 58 16.771 -3.874 -6.489 1.00 0.00 O ATOM 812 NE2 GLN A 58 16.360 -1.998 -5.468 1.00 0.00 N ATOM 0 H GLN A 58 14.144 -3.570 -5.942 1.00 0.00 H new ATOM 0 HA GLN A 58 13.453 -1.124 -7.156 1.00 0.00 H new ATOM 0 HB2 GLN A 58 14.470 -3.812 -8.166 1.00 0.00 H new ATOM 0 HB3 GLN A 58 14.202 -2.467 -9.257 1.00 0.00 H new ATOM 0 HG2 GLN A 58 16.516 -2.374 -8.677 1.00 0.00 H new ATOM 0 HG3 GLN A 58 15.752 -1.073 -7.786 1.00 0.00 H new ATOM 0 HE21 GLN A 58 16.036 -1.031 -5.502 1.00 0.00 H new ATOM 0 HE22 GLN A 58 16.670 -2.401 -4.584 1.00 0.00 H new ATOM 821 N ALA A 59 11.412 -3.628 -7.862 1.00 0.00 N ATOM 822 CA ALA A 59 10.094 -3.935 -8.422 1.00 0.00 C ATOM 823 C ALA A 59 8.965 -3.184 -7.687 1.00 0.00 C ATOM 824 O ALA A 59 7.983 -2.773 -8.294 1.00 0.00 O ATOM 825 CB ALA A 59 9.887 -5.458 -8.405 1.00 0.00 C ATOM 0 H ALA A 59 11.864 -4.418 -7.402 1.00 0.00 H new ATOM 0 HA ALA A 59 10.055 -3.586 -9.454 1.00 0.00 H new ATOM 0 HB1 ALA A 59 8.908 -5.697 -8.820 1.00 0.00 H new ATOM 0 HB2 ALA A 59 10.662 -5.937 -9.004 1.00 0.00 H new ATOM 0 HB3 ALA A 59 9.944 -5.822 -7.379 1.00 0.00 H new ATOM 831 N GLU A 60 9.128 -2.983 -6.376 1.00 0.00 N ATOM 832 CA GLU A 60 8.138 -2.342 -5.508 1.00 0.00 C ATOM 833 C GLU A 60 8.239 -0.810 -5.492 1.00 0.00 C ATOM 834 O GLU A 60 7.235 -0.110 -5.389 1.00 0.00 O ATOM 835 CB GLU A 60 8.327 -2.878 -4.083 1.00 0.00 C ATOM 836 CG GLU A 60 7.028 -2.857 -3.314 1.00 0.00 C ATOM 837 CD GLU A 60 6.080 -3.920 -3.849 1.00 0.00 C ATOM 838 OE1 GLU A 60 6.162 -5.052 -3.329 1.00 0.00 O ATOM 839 OE2 GLU A 60 5.247 -3.590 -4.718 1.00 0.00 O ATOM 0 H GLU A 60 9.971 -3.268 -5.878 1.00 0.00 H new ATOM 0 HA GLU A 60 7.151 -2.582 -5.903 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.712 -3.897 -4.123 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.071 -2.276 -3.561 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.221 -3.032 -2.256 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.565 -1.873 -3.395 1.00 0.00 H new ATOM 846 N SER A 61 9.454 -0.273 -5.612 1.00 0.00 N ATOM 847 CA SER A 61 9.748 1.159 -5.748 1.00 0.00 C ATOM 848 C SER A 61 8.966 1.807 -6.887 1.00 0.00 C ATOM 849 O SER A 61 8.496 2.940 -6.759 1.00 0.00 O ATOM 850 CB SER A 61 11.249 1.370 -5.967 1.00 0.00 C ATOM 851 OG SER A 61 11.656 0.968 -7.264 1.00 0.00 O ATOM 0 H SER A 61 10.298 -0.846 -5.618 1.00 0.00 H new ATOM 0 HA SER A 61 9.437 1.640 -4.821 1.00 0.00 H new ATOM 0 HB2 SER A 61 11.493 2.422 -5.820 1.00 0.00 H new ATOM 0 HB3 SER A 61 11.808 0.806 -5.220 1.00 0.00 H new ATOM 0 HG SER A 61 11.400 0.034 -7.412 1.00 0.00 H new ATOM 857 N ALA A 62 8.739 1.043 -7.963 1.00 0.00 N ATOM 858 CA ALA A 62 7.946 1.454 -9.108 1.00 0.00 C ATOM 859 C ALA A 62 6.519 1.846 -8.703 1.00 0.00 C ATOM 860 O ALA A 62 5.972 2.796 -9.264 1.00 0.00 O ATOM 861 CB ALA A 62 7.927 0.319 -10.138 1.00 0.00 C ATOM 0 H ALA A 62 9.115 0.099 -8.055 1.00 0.00 H new ATOM 0 HA ALA A 62 8.404 2.340 -9.547 1.00 0.00 H new ATOM 0 HB1 ALA A 62 7.333 0.621 -11.001 1.00 0.00 H new ATOM 0 HB2 ALA A 62 8.946 0.100 -10.457 1.00 0.00 H new ATOM 0 HB3 ALA A 62 7.488 -0.572 -9.689 1.00 0.00 H new ATOM 867 N SER A 63 5.941 1.147 -7.717 1.00 0.00 N ATOM 868 CA SER A 63 4.615 1.434 -7.170 1.00 0.00 C ATOM 869 C SER A 63 4.520 2.834 -6.578 1.00 0.00 C ATOM 870 O SER A 63 3.527 3.519 -6.801 1.00 0.00 O ATOM 871 CB SER A 63 4.252 0.462 -6.052 1.00 0.00 C ATOM 872 OG SER A 63 2.950 0.795 -5.623 1.00 0.00 O ATOM 0 H SER A 63 6.395 0.350 -7.270 1.00 0.00 H new ATOM 0 HA SER A 63 3.931 1.337 -8.013 1.00 0.00 H new ATOM 0 HB2 SER A 63 4.289 -0.567 -6.409 1.00 0.00 H new ATOM 0 HB3 SER A 63 4.961 0.540 -5.228 1.00 0.00 H new ATOM 0 HG SER A 63 2.678 0.189 -4.902 1.00 0.00 H new ATOM 878 N CYS A 64 5.487 3.225 -5.745 1.00 0.00 N ATOM 879 CA CYS A 64 5.516 4.557 -5.149 1.00 0.00 C ATOM 880 C CYS A 64 5.603 5.650 -6.213 1.00 0.00 C ATOM 881 O CYS A 64 4.939 6.675 -6.096 1.00 0.00 O ATOM 882 CB CYS A 64 6.704 4.671 -4.199 1.00 0.00 C ATOM 883 SG CYS A 64 6.480 3.733 -2.676 1.00 0.00 S ATOM 0 H CYS A 64 6.267 2.629 -5.468 1.00 0.00 H new ATOM 0 HA CYS A 64 4.585 4.697 -4.599 1.00 0.00 H new ATOM 0 HB2 CYS A 64 7.603 4.320 -4.706 1.00 0.00 H new ATOM 0 HB3 CYS A 64 6.866 5.720 -3.953 1.00 0.00 H new ATOM 888 N GLY A 65 6.431 5.434 -7.233 1.00 0.00 N ATOM 889 CA GLY A 65 6.615 6.356 -8.342 1.00 0.00 C ATOM 890 C GLY A 65 8.010 6.969 -8.373 1.00 0.00 C ATOM 891 O GLY A 65 8.844 6.765 -7.494 1.00 0.00 O ATOM 0 H GLY A 65 7.003 4.593 -7.309 1.00 0.00 H new ATOM 0 HA2 GLY A 65 6.433 5.831 -9.280 1.00 0.00 H new ATOM 0 HA3 GLY A 65 5.874 7.153 -8.273 1.00 0.00 H new ATOM 895 N LYS A 66 8.278 7.731 -9.436 1.00 0.00 N ATOM 896 CA LYS A 66 9.571 8.373 -9.669 1.00 0.00 C ATOM 897 C LYS A 66 9.838 9.399 -8.582 1.00 0.00 C ATOM 898 O LYS A 66 8.999 10.259 -8.342 1.00 0.00 O ATOM 899 CB LYS A 66 9.606 9.058 -11.038 1.00 0.00 C ATOM 900 CG LYS A 66 9.881 8.073 -12.181 1.00 0.00 C ATOM 901 CD LYS A 66 8.738 7.109 -12.534 1.00 0.00 C ATOM 902 CE LYS A 66 7.590 7.861 -13.217 1.00 0.00 C ATOM 903 NZ LYS A 66 6.375 7.015 -13.334 1.00 0.00 N ATOM 0 H LYS A 66 7.593 7.921 -10.168 1.00 0.00 H new ATOM 0 HA LYS A 66 10.342 7.603 -9.648 1.00 0.00 H new ATOM 0 HB2 LYS A 66 8.654 9.558 -11.215 1.00 0.00 H new ATOM 0 HB3 LYS A 66 10.376 9.830 -11.035 1.00 0.00 H new ATOM 0 HG2 LYS A 66 10.135 8.645 -13.073 1.00 0.00 H new ATOM 0 HG3 LYS A 66 10.759 7.482 -11.921 1.00 0.00 H new ATOM 0 HD2 LYS A 66 9.108 6.323 -13.193 1.00 0.00 H new ATOM 0 HD3 LYS A 66 8.374 6.622 -11.630 1.00 0.00 H new ATOM 0 HE2 LYS A 66 7.354 8.760 -12.648 1.00 0.00 H new ATOM 0 HE3 LYS A 66 7.906 8.185 -14.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 5.619 7.556 -13.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 6.594 6.169 -13.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 6.060 6.727 -12.386 1.00 0.00 H new ATOM 917 N GLY A 67 11.014 9.311 -7.975 1.00 0.00 N ATOM 918 CA GLY A 67 11.388 10.199 -6.884 1.00 0.00 C ATOM 919 C GLY A 67 10.965 9.684 -5.510 1.00 0.00 C ATOM 920 O GLY A 67 10.992 10.467 -4.574 1.00 0.00 O ATOM 0 H GLY A 67 11.730 8.628 -8.223 1.00 0.00 H new ATOM 0 HA2 GLY A 67 12.469 10.339 -6.894 1.00 0.00 H new ATOM 0 HA3 GLY A 67 10.938 11.177 -7.051 1.00 0.00 H new ATOM 924 N GLN A 68 10.577 8.409 -5.380 1.00 0.00 N ATOM 925 CA GLN A 68 10.222 7.748 -4.121 1.00 0.00 C ATOM 926 C GLN A 68 10.779 6.317 -4.085 1.00 0.00 C ATOM 927 O GLN A 68 11.009 5.714 -5.129 1.00 0.00 O ATOM 928 CB GLN A 68 8.691 7.731 -3.985 1.00 0.00 C ATOM 929 CG GLN A 68 8.073 9.104 -3.688 1.00 0.00 C ATOM 930 CD GLN A 68 8.455 9.600 -2.300 1.00 0.00 C ATOM 931 OE1 GLN A 68 9.519 10.128 -2.055 1.00 0.00 O ATOM 932 NE2 GLN A 68 7.616 9.436 -1.307 1.00 0.00 N ATOM 0 H GLN A 68 10.499 7.785 -6.183 1.00 0.00 H new ATOM 0 HA GLN A 68 10.659 8.297 -3.287 1.00 0.00 H new ATOM 0 HB2 GLN A 68 8.259 7.342 -4.907 1.00 0.00 H new ATOM 0 HB3 GLN A 68 8.415 7.040 -3.188 1.00 0.00 H new ATOM 0 HG2 GLN A 68 8.405 9.823 -4.437 1.00 0.00 H new ATOM 0 HG3 GLN A 68 6.988 9.040 -3.767 1.00 0.00 H new ATOM 0 HE21 GLN A 68 6.711 8.996 -1.472 1.00 0.00 H new ATOM 0 HE22 GLN A 68 7.868 9.748 -0.369 1.00 0.00 H new ATOM 941 N LYS A 69 10.974 5.762 -2.882 1.00 0.00 N ATOM 942 CA LYS A 69 11.506 4.409 -2.620 1.00 0.00 C ATOM 943 C LYS A 69 10.560 3.642 -1.700 1.00 0.00 C ATOM 944 O LYS A 69 10.291 4.074 -0.583 1.00 0.00 O ATOM 945 CB LYS A 69 12.907 4.518 -1.996 1.00 0.00 C ATOM 946 CG LYS A 69 13.979 4.849 -3.049 1.00 0.00 C ATOM 947 CD LYS A 69 15.225 5.466 -2.418 1.00 0.00 C ATOM 948 CE LYS A 69 16.100 4.453 -1.695 1.00 0.00 C ATOM 949 NZ LYS A 69 17.049 5.159 -0.804 1.00 0.00 N ATOM 0 H LYS A 69 10.756 6.264 -2.021 1.00 0.00 H new ATOM 0 HA LYS A 69 11.584 3.862 -3.559 1.00 0.00 H new ATOM 0 HB2 LYS A 69 12.903 5.290 -1.227 1.00 0.00 H new ATOM 0 HB3 LYS A 69 13.159 3.579 -1.504 1.00 0.00 H new ATOM 0 HG2 LYS A 69 14.255 3.940 -3.584 1.00 0.00 H new ATOM 0 HG3 LYS A 69 13.565 5.539 -3.784 1.00 0.00 H new ATOM 0 HD2 LYS A 69 15.813 5.954 -3.195 1.00 0.00 H new ATOM 0 HD3 LYS A 69 14.921 6.241 -1.714 1.00 0.00 H new ATOM 0 HE2 LYS A 69 15.479 3.771 -1.114 1.00 0.00 H new ATOM 0 HE3 LYS A 69 16.647 3.848 -2.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 17.645 4.464 -0.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 17.650 5.792 -1.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 16.519 5.717 -0.105 1.00 0.00 H new ATOM 963 N CYS A 70 10.014 2.521 -2.159 1.00 0.00 N ATOM 964 CA CYS A 70 9.124 1.689 -1.338 1.00 0.00 C ATOM 965 C CYS A 70 9.915 0.872 -0.305 1.00 0.00 C ATOM 966 O CYS A 70 10.536 -0.131 -0.664 1.00 0.00 O ATOM 967 CB CYS A 70 8.294 0.738 -2.203 1.00 0.00 C ATOM 968 SG CYS A 70 7.196 -0.275 -1.166 1.00 0.00 S ATOM 0 H CYS A 70 10.170 2.161 -3.101 1.00 0.00 H new ATOM 0 HA CYS A 70 8.453 2.370 -0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 70 7.703 1.310 -2.918 1.00 0.00 H new ATOM 0 HB3 CYS A 70 8.955 0.092 -2.781 1.00 0.00 H new ATOM 0 HG CYS A 70 6.039 -0.395 -1.747 1.00 0.00 H new ATOM 973 N CYS A 71 9.877 1.266 0.969 1.00 0.00 N ATOM 974 CA CYS A 71 10.532 0.540 2.055 1.00 0.00 C ATOM 975 C CYS A 71 9.541 -0.307 2.861 1.00 0.00 C ATOM 976 O CYS A 71 8.334 -0.086 2.836 1.00 0.00 O ATOM 977 CB CYS A 71 11.303 1.524 2.942 1.00 0.00 C ATOM 978 SG CYS A 71 12.825 2.135 2.169 1.00 0.00 S ATOM 0 H CYS A 71 9.386 2.105 1.277 1.00 0.00 H new ATOM 0 HA CYS A 71 11.242 -0.164 1.621 1.00 0.00 H new ATOM 0 HB2 CYS A 71 10.659 2.370 3.181 1.00 0.00 H new ATOM 0 HB3 CYS A 71 11.552 1.036 3.885 1.00 0.00 H new ATOM 983 N VAL A 72 10.056 -1.284 3.602 1.00 0.00 N ATOM 984 CA VAL A 72 9.257 -2.138 4.490 1.00 0.00 C ATOM 985 C VAL A 72 9.663 -1.944 5.943 1.00 0.00 C ATOM 986 O VAL A 72 10.841 -1.743 6.240 1.00 0.00 O ATOM 987 CB VAL A 72 9.345 -3.620 4.088 1.00 0.00 C ATOM 988 CG1 VAL A 72 8.586 -3.876 2.779 1.00 0.00 C ATOM 989 CG2 VAL A 72 10.788 -4.128 3.931 1.00 0.00 C ATOM 0 H VAL A 72 11.050 -1.511 3.606 1.00 0.00 H new ATOM 0 HA VAL A 72 8.216 -1.833 4.383 1.00 0.00 H new ATOM 0 HB VAL A 72 8.888 -4.172 4.909 1.00 0.00 H new ATOM 0 HG11 VAL A 72 8.662 -4.931 2.515 1.00 0.00 H new ATOM 0 HG12 VAL A 72 7.537 -3.609 2.908 1.00 0.00 H new ATOM 0 HG13 VAL A 72 9.019 -3.270 1.983 1.00 0.00 H new ATOM 0 HG21 VAL A 72 10.774 -5.180 3.647 1.00 0.00 H new ATOM 0 HG22 VAL A 72 11.295 -3.550 3.159 1.00 0.00 H new ATOM 0 HG23 VAL A 72 11.319 -4.014 4.876 1.00 0.00 H new ATOM 999 N TRP A 73 8.680 -2.029 6.841 1.00 0.00 N ATOM 1000 CA TRP A 73 8.896 -1.924 8.282 1.00 0.00 C ATOM 1001 C TRP A 73 8.799 -3.297 8.935 1.00 0.00 C ATOM 1002 O TRP A 73 9.837 -3.908 9.171 1.00 0.00 O ATOM 1003 CB TRP A 73 7.962 -0.871 8.890 1.00 0.00 C ATOM 1004 CG TRP A 73 8.175 0.499 8.331 1.00 0.00 C ATOM 1005 CD1 TRP A 73 7.264 1.225 7.645 1.00 0.00 C ATOM 1006 CD2 TRP A 73 9.382 1.314 8.395 1.00 0.00 C ATOM 1007 NE1 TRP A 73 7.819 2.439 7.289 1.00 0.00 N ATOM 1008 CE2 TRP A 73 9.125 2.546 7.725 1.00 0.00 C ATOM 1009 CE3 TRP A 73 10.663 1.137 8.966 1.00 0.00 C ATOM 1010 CZ2 TRP A 73 10.098 3.553 7.629 1.00 0.00 C ATOM 1011 CZ3 TRP A 73 11.652 2.133 8.857 1.00 0.00 C ATOM 1012 CH2 TRP A 73 11.372 3.334 8.181 1.00 0.00 C ATOM 0 H TRP A 73 7.703 -2.174 6.584 1.00 0.00 H new ATOM 0 HA TRP A 73 9.908 -1.571 8.481 1.00 0.00 H new ATOM 0 HB2 TRP A 73 6.928 -1.170 8.718 1.00 0.00 H new ATOM 0 HB3 TRP A 73 8.111 -0.843 9.969 1.00 0.00 H new ATOM 0 HD1 TRP A 73 6.259 0.906 7.412 1.00 0.00 H new ATOM 0 HE1 TRP A 73 7.326 3.165 6.769 1.00 0.00 H new ATOM 0 HE3 TRP A 73 10.887 0.222 9.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 9.870 4.487 7.136 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 12.627 1.975 9.293 1.00 0.00 H new ATOM 0 HH2 TRP A 73 12.138 4.090 8.086 1.00 0.00 H new