USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 260 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 Single : A 4 SER OG : rot -59:sc= 1.19 USER MOD Single : A 10 ASN : amide:sc= -14.4! C(o=-14!,f=-20!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -170:sc= -1.29 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot -15:sc= -3.2! USER MOD Single : A 33 ASN :FLIP amide:sc= -6.23! C(o=-15!,f=-6.2!) USER MOD Single : A 35 LYS NZ :NH3+ 158:sc= -0.0311 (180deg=-0.243) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 ASN :FLIP amide:sc= -32! C(o=-43!,f=-32!) USER MOD Single : A 44 HIS :FLIP no HD1:sc= -66.8! C(o=-68!,f=-67!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 152:sc= 0.294 USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 10.016 -3.430 -2.556 1.00 0.00 N ATOM 16 CA CYS A 2 11.423 -3.288 -2.887 1.00 0.00 C ATOM 17 C CYS A 2 12.045 -4.684 -2.944 1.00 0.00 C ATOM 18 O CYS A 2 12.348 -5.191 -4.023 1.00 0.00 O ATOM 19 CB CYS A 2 12.150 -2.379 -1.894 1.00 0.00 C ATOM 20 SG CYS A 2 13.401 -1.273 -2.642 1.00 0.00 S ATOM 0 HA CYS A 2 11.524 -2.806 -3.859 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.412 -1.770 -1.373 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.637 -3.001 -1.143 1.00 0.00 H new ATOM 24 N GLU A 3 12.218 -5.268 -1.767 1.00 0.00 N ATOM 25 CA GLU A 3 12.799 -6.597 -1.668 1.00 0.00 C ATOM 26 C GLU A 3 13.386 -6.817 -0.273 1.00 0.00 C ATOM 27 O GLU A 3 14.550 -7.193 -0.137 1.00 0.00 O ATOM 28 CB GLU A 3 13.859 -6.813 -2.750 1.00 0.00 C ATOM 29 CG GLU A 3 14.871 -5.665 -2.763 1.00 0.00 C ATOM 30 CD GLU A 3 16.006 -5.946 -3.749 1.00 0.00 C ATOM 31 OE1 GLU A 3 17.140 -6.220 -3.326 1.00 0.00 O ATOM 32 OE2 GLU A 3 15.680 -5.873 -4.994 1.00 0.00 O ATOM 0 H GLU A 3 11.966 -4.845 -0.874 1.00 0.00 H new ATOM 0 HA GLU A 3 12.009 -7.331 -1.828 1.00 0.00 H new ATOM 0 HB2 GLU A 3 14.376 -7.756 -2.574 1.00 0.00 H new ATOM 0 HB3 GLU A 3 13.378 -6.890 -3.725 1.00 0.00 H new ATOM 0 HG2 GLU A 3 14.369 -4.736 -3.035 1.00 0.00 H new ATOM 0 HG3 GLU A 3 15.280 -5.525 -1.762 1.00 0.00 H new ATOM 38 N SER A 4 12.555 -6.574 0.729 1.00 0.00 N ATOM 39 CA SER A 4 12.977 -6.741 2.110 1.00 0.00 C ATOM 40 C SER A 4 11.813 -6.432 3.054 1.00 0.00 C ATOM 41 O SER A 4 11.939 -5.591 3.944 1.00 0.00 O ATOM 42 CB SER A 4 14.175 -5.846 2.431 1.00 0.00 C ATOM 43 OG SER A 4 14.394 -5.732 3.835 1.00 0.00 O ATOM 0 H SER A 4 11.591 -6.263 0.613 1.00 0.00 H new ATOM 0 HA SER A 4 13.285 -7.777 2.252 1.00 0.00 H new ATOM 0 HB2 SER A 4 15.068 -6.252 1.956 1.00 0.00 H new ATOM 0 HB3 SER A 4 14.011 -4.855 2.008 1.00 0.00 H new ATOM 0 HG SER A 4 13.593 -5.363 4.262 1.00 0.00 H new ATOM 48 N GLY A 5 10.708 -7.127 2.828 1.00 0.00 N ATOM 49 CA GLY A 5 9.523 -6.936 3.647 1.00 0.00 C ATOM 50 C GLY A 5 8.766 -5.675 3.231 1.00 0.00 C ATOM 51 O GLY A 5 9.228 -4.924 2.373 1.00 0.00 O ATOM 0 H GLY A 5 10.608 -7.823 2.089 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.870 -7.804 3.555 1.00 0.00 H new ATOM 0 HA3 GLY A 5 9.810 -6.863 4.696 1.00 0.00 H new ATOM 55 N PRO A 6 7.585 -5.474 3.875 1.00 0.00 N ATOM 56 CA PRO A 6 6.759 -4.316 3.581 1.00 0.00 C ATOM 57 C PRO A 6 7.350 -3.048 4.200 1.00 0.00 C ATOM 58 O PRO A 6 8.346 -3.111 4.919 1.00 0.00 O ATOM 59 CB PRO A 6 5.385 -4.662 4.133 1.00 0.00 C ATOM 60 CG PRO A 6 5.607 -5.795 5.121 1.00 0.00 C ATOM 61 CD PRO A 6 7.007 -6.342 4.897 1.00 0.00 C ATOM 0 HA PRO A 6 6.702 -4.100 2.514 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.932 -3.800 4.623 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.709 -4.967 3.334 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.497 -5.436 6.144 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.863 -6.579 4.976 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.593 -6.317 5.815 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.978 -7.380 4.565 1.00 0.00 H new ATOM 66 N CYS A 7 6.713 -1.927 3.898 1.00 0.00 N ATOM 67 CA CYS A 7 7.164 -0.646 4.415 1.00 0.00 C ATOM 68 C CYS A 7 8.278 -0.125 3.505 1.00 0.00 C ATOM 69 O CYS A 7 9.298 0.367 3.986 1.00 0.00 O ATOM 70 CB CYS A 7 7.621 -0.755 5.871 1.00 0.00 C ATOM 71 SG CYS A 7 6.471 -0.024 7.093 1.00 0.00 S ATOM 0 H CYS A 7 5.887 -1.879 3.301 1.00 0.00 H new ATOM 0 HA CYS A 7 6.335 0.062 4.414 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.766 -1.808 6.114 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.591 -0.269 5.970 1.00 0.00 H new ATOM 75 N CYS A 8 8.046 -0.252 2.207 1.00 0.00 N ATOM 76 CA CYS A 8 9.017 0.200 1.225 1.00 0.00 C ATOM 77 C CYS A 8 8.258 0.721 0.003 1.00 0.00 C ATOM 78 O CYS A 8 8.758 0.653 -1.119 1.00 0.00 O ATOM 79 CB CYS A 8 10.004 -0.909 0.854 1.00 0.00 C ATOM 80 SG CYS A 8 9.266 -2.578 0.715 1.00 0.00 S ATOM 0 H CYS A 8 7.199 -0.662 1.812 1.00 0.00 H new ATOM 0 HA CYS A 8 9.618 1.005 1.648 1.00 0.00 H new ATOM 0 HB2 CYS A 8 10.474 -0.655 -0.096 1.00 0.00 H new ATOM 0 HB3 CYS A 8 10.795 -0.938 1.604 1.00 0.00 H new ATOM 84 N ARG A 9 7.062 1.230 0.262 1.00 0.00 N ATOM 85 CA ARG A 9 6.229 1.762 -0.803 1.00 0.00 C ATOM 86 C ARG A 9 6.969 1.693 -2.140 1.00 0.00 C ATOM 87 O ARG A 9 7.981 2.364 -2.330 1.00 0.00 O ATOM 88 CB ARG A 9 5.836 3.214 -0.521 1.00 0.00 C ATOM 89 CG ARG A 9 5.337 3.903 -1.793 1.00 0.00 C ATOM 90 CD ARG A 9 6.439 4.758 -2.421 1.00 0.00 C ATOM 91 NE ARG A 9 6.886 5.792 -1.463 1.00 0.00 N ATOM 92 CZ ARG A 9 6.710 7.119 -1.642 1.00 0.00 C ATOM 93 NH1 ARG A 9 6.092 7.584 -2.750 1.00 0.00 N ATOM 94 NH2 ARG A 9 7.150 7.954 -0.721 1.00 0.00 N ATOM 0 H ARG A 9 6.650 1.285 1.194 1.00 0.00 H new ATOM 0 HA ARG A 9 5.325 1.155 -0.852 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.058 3.242 0.242 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.693 3.756 -0.122 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.001 3.153 -2.509 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.476 4.528 -1.558 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.281 4.128 -2.707 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.070 5.230 -3.332 1.00 0.00 H new ATOM 0 HE ARG A 9 7.357 5.483 -0.613 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.755 6.931 -3.458 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.963 8.588 -2.879 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.616 7.595 0.112 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.025 8.959 -0.842 1.00 0.00 H new ATOM 104 N ASN A 10 6.433 0.873 -3.034 1.00 0.00 N ATOM 105 CA ASN A 10 7.030 0.707 -4.348 1.00 0.00 C ATOM 106 C ASN A 10 8.530 0.997 -4.264 1.00 0.00 C ATOM 107 O ASN A 10 9.007 1.986 -4.817 1.00 0.00 O ATOM 108 CB ASN A 10 6.417 1.678 -5.358 1.00 0.00 C ATOM 109 CG ASN A 10 6.386 3.103 -4.799 1.00 0.00 C ATOM 110 OD1 ASN A 10 5.341 3.650 -4.483 1.00 0.00 O ATOM 111 ND2 ASN A 10 7.584 3.670 -4.695 1.00 0.00 N ATOM 0 H ASN A 10 5.593 0.317 -2.874 1.00 0.00 H new ATOM 0 HA ASN A 10 6.846 -0.317 -4.674 1.00 0.00 H new ATOM 0 HB2 ASN A 10 6.994 1.659 -6.283 1.00 0.00 H new ATOM 0 HB3 ASN A 10 5.405 1.359 -5.607 1.00 0.00 H new ATOM 0 HD21 ASN A 10 7.669 4.620 -4.333 1.00 0.00 H new ATOM 0 HD22 ASN A 10 8.418 3.155 -4.978 1.00 0.00 H new ATOM 117 N CYS A 11 9.232 0.115 -3.567 1.00 0.00 N ATOM 118 CA CYS A 11 10.668 0.264 -3.401 1.00 0.00 C ATOM 119 C CYS A 11 10.959 1.715 -3.012 1.00 0.00 C ATOM 120 O CYS A 11 11.559 2.460 -3.784 1.00 0.00 O ATOM 121 CB CYS A 11 11.429 -0.152 -4.663 1.00 0.00 C ATOM 122 SG CYS A 11 13.121 -0.780 -4.366 1.00 0.00 S ATOM 0 H CYS A 11 8.833 -0.705 -3.111 1.00 0.00 H new ATOM 0 HA CYS A 11 11.016 -0.400 -2.610 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.856 -0.923 -5.179 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.487 0.705 -5.334 1.00 0.00 H new ATOM 126 N LYS A 12 10.521 2.071 -1.813 1.00 0.00 N ATOM 127 CA LYS A 12 10.727 3.419 -1.312 1.00 0.00 C ATOM 128 C LYS A 12 9.600 3.775 -0.341 1.00 0.00 C ATOM 129 O LYS A 12 8.692 4.529 -0.687 1.00 0.00 O ATOM 130 CB LYS A 12 10.873 4.406 -2.472 1.00 0.00 C ATOM 131 CG LYS A 12 10.544 5.832 -2.024 1.00 0.00 C ATOM 132 CD LYS A 12 11.646 6.806 -2.445 1.00 0.00 C ATOM 133 CE LYS A 12 11.733 7.988 -1.476 1.00 0.00 C ATOM 134 NZ LYS A 12 13.102 8.109 -0.928 1.00 0.00 N ATOM 0 H LYS A 12 10.025 1.450 -1.174 1.00 0.00 H new ATOM 0 HA LYS A 12 11.661 3.479 -0.754 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.891 4.369 -2.860 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.210 4.115 -3.287 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.593 6.143 -2.457 1.00 0.00 H new ATOM 0 HG3 LYS A 12 10.424 5.858 -0.941 1.00 0.00 H new ATOM 0 HD2 LYS A 12 12.603 6.286 -2.477 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.448 7.171 -3.453 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.458 8.909 -1.991 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.020 7.852 -0.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 13.144 8.916 -0.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 13.351 7.237 -0.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 13.775 8.260 -1.706 1.00 0.00 H new ATOM 143 N PHE A 13 9.696 3.216 0.857 1.00 0.00 N ATOM 144 CA PHE A 13 8.695 3.464 1.881 1.00 0.00 C ATOM 145 C PHE A 13 8.148 4.889 1.779 1.00 0.00 C ATOM 146 O PHE A 13 8.909 5.838 1.589 1.00 0.00 O ATOM 147 CB PHE A 13 9.388 3.292 3.234 1.00 0.00 C ATOM 148 CG PHE A 13 8.495 3.607 4.435 1.00 0.00 C ATOM 149 CD1 PHE A 13 7.181 3.257 4.416 1.00 0.00 C ATOM 150 CD2 PHE A 13 9.015 4.238 5.522 1.00 0.00 C ATOM 151 CE1 PHE A 13 6.352 3.550 5.531 1.00 0.00 C ATOM 152 CE2 PHE A 13 8.185 4.531 6.638 1.00 0.00 C ATOM 153 CZ PHE A 13 6.871 4.181 6.618 1.00 0.00 C ATOM 0 H PHE A 13 10.451 2.592 1.141 1.00 0.00 H new ATOM 0 HA PHE A 13 7.860 2.774 1.761 1.00 0.00 H new ATOM 0 HB2 PHE A 13 9.746 2.266 3.320 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.265 3.939 3.266 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.768 2.756 3.553 1.00 0.00 H new ATOM 0 HD2 PHE A 13 10.058 4.516 5.537 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.309 3.272 5.516 1.00 0.00 H new ATOM 0 HE2 PHE A 13 8.598 5.031 7.502 1.00 0.00 H new ATOM 0 HZ PHE A 13 6.240 4.404 7.465 1.00 0.00 H new ATOM 162 N LEU A 14 6.835 4.996 1.911 1.00 0.00 N ATOM 163 CA LEU A 14 6.178 6.290 1.836 1.00 0.00 C ATOM 164 C LEU A 14 5.814 6.756 3.247 1.00 0.00 C ATOM 165 O LEU A 14 6.245 7.822 3.683 1.00 0.00 O ATOM 166 CB LEU A 14 4.984 6.231 0.882 1.00 0.00 C ATOM 167 CG LEU A 14 4.106 7.483 0.826 1.00 0.00 C ATOM 168 CD1 LEU A 14 3.118 7.513 1.993 1.00 0.00 C ATOM 169 CD2 LEU A 14 4.963 8.750 0.766 1.00 0.00 C ATOM 0 H LEU A 14 6.207 4.208 2.070 1.00 0.00 H new ATOM 0 HA LEU A 14 6.854 7.036 1.418 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.356 6.028 -0.122 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.358 5.385 1.167 1.00 0.00 H new ATOM 0 HG LEU A 14 3.518 7.448 -0.091 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.507 8.413 1.929 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.475 6.634 1.948 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.667 7.514 2.935 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.315 9.626 0.727 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.594 8.805 1.653 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.591 8.723 -0.125 1.00 0.00 H new ATOM 180 N LYS A 15 5.026 5.932 3.922 1.00 0.00 N ATOM 181 CA LYS A 15 4.599 6.246 5.275 1.00 0.00 C ATOM 182 C LYS A 15 3.276 5.535 5.567 1.00 0.00 C ATOM 183 O LYS A 15 2.214 5.997 5.150 1.00 0.00 O ATOM 184 CB LYS A 15 4.542 7.761 5.481 1.00 0.00 C ATOM 185 CG LYS A 15 3.439 8.139 6.472 1.00 0.00 C ATOM 186 CD LYS A 15 3.850 9.344 7.319 1.00 0.00 C ATOM 187 CE LYS A 15 2.752 10.410 7.326 1.00 0.00 C ATOM 188 NZ LYS A 15 3.315 11.736 6.985 1.00 0.00 N ATOM 0 H LYS A 15 4.672 5.048 3.557 1.00 0.00 H new ATOM 0 HA LYS A 15 5.326 5.876 5.999 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.504 8.118 5.849 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.363 8.255 4.526 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.521 8.367 5.930 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.223 7.291 7.121 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.056 9.022 8.340 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.773 9.771 6.927 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.974 10.144 6.611 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.282 10.450 8.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.557 12.448 6.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.041 11.995 7.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.743 11.698 6.038 1.00 0.00 H new ATOM 197 N GLU A 16 3.382 4.424 6.280 1.00 0.00 N ATOM 198 CA GLU A 16 2.208 3.645 6.631 1.00 0.00 C ATOM 199 C GLU A 16 0.935 4.413 6.272 1.00 0.00 C ATOM 200 O GLU A 16 0.717 5.524 6.754 1.00 0.00 O ATOM 201 CB GLU A 16 2.221 3.271 8.114 1.00 0.00 C ATOM 202 CG GLU A 16 3.346 2.278 8.420 1.00 0.00 C ATOM 203 CD GLU A 16 3.505 2.077 9.928 1.00 0.00 C ATOM 204 OE1 GLU A 16 2.893 1.163 10.499 1.00 0.00 O ATOM 205 OE2 GLU A 16 4.298 2.912 10.509 1.00 0.00 O ATOM 0 H GLU A 16 4.264 4.045 6.624 1.00 0.00 H new ATOM 0 HA GLU A 16 2.226 2.719 6.056 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.350 4.169 8.718 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.261 2.835 8.391 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.132 1.322 7.943 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.282 2.642 7.997 1.00 0.00 H new ATOM 211 N GLY A 17 0.125 3.791 5.427 1.00 0.00 N ATOM 212 CA GLY A 17 -1.122 4.402 4.997 1.00 0.00 C ATOM 213 C GLY A 17 -1.110 4.669 3.491 1.00 0.00 C ATOM 214 O GLY A 17 -1.972 5.379 2.976 1.00 0.00 O ATOM 0 H GLY A 17 0.308 2.870 5.029 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.957 3.748 5.247 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.277 5.337 5.535 1.00 0.00 H new ATOM 218 N THR A 18 -0.123 4.087 2.826 1.00 0.00 N ATOM 219 CA THR A 18 0.013 4.253 1.389 1.00 0.00 C ATOM 220 C THR A 18 -1.069 3.459 0.657 1.00 0.00 C ATOM 221 O THR A 18 -1.261 3.628 -0.547 1.00 0.00 O ATOM 222 CB THR A 18 1.435 3.846 0.998 1.00 0.00 C ATOM 223 OG1 THR A 18 2.128 3.765 2.240 1.00 0.00 O ATOM 224 CG2 THR A 18 2.170 4.948 0.233 1.00 0.00 C ATOM 0 H THR A 18 0.591 3.499 3.256 1.00 0.00 H new ATOM 0 HA THR A 18 -0.135 5.292 1.095 1.00 0.00 H new ATOM 0 HB THR A 18 1.399 2.943 0.389 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.088 3.663 2.073 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.174 4.608 -0.020 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.625 5.182 -0.681 1.00 0.00 H new ATOM 0 HG23 THR A 18 2.236 5.841 0.855 1.00 0.00 H new ATOM 232 N ILE A 19 -1.749 2.609 1.412 1.00 0.00 N ATOM 233 CA ILE A 19 -2.807 1.788 0.849 1.00 0.00 C ATOM 234 C ILE A 19 -2.447 1.415 -0.590 1.00 0.00 C ATOM 235 O ILE A 19 -1.847 2.211 -1.310 1.00 0.00 O ATOM 236 CB ILE A 19 -4.159 2.492 0.981 1.00 0.00 C ATOM 237 CG1 ILE A 19 -5.128 2.029 -0.109 1.00 0.00 C ATOM 238 CG2 ILE A 19 -3.988 4.012 0.988 1.00 0.00 C ATOM 239 CD1 ILE A 19 -5.616 3.212 -0.947 1.00 0.00 C ATOM 0 H ILE A 19 -1.588 2.471 2.410 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.902 0.856 1.406 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.596 2.213 1.940 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.635 1.301 -0.753 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.980 1.526 0.347 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.964 4.488 1.083 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.359 4.304 1.829 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.519 4.330 0.057 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.303 2.855 -1.714 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.130 3.926 -0.304 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -4.763 3.698 -1.421 1.00 0.00 H new ATOM 250 N CYS A 20 -2.828 0.203 -0.966 1.00 0.00 N ATOM 251 CA CYS A 20 -2.553 -0.286 -2.307 1.00 0.00 C ATOM 252 C CYS A 20 -3.319 0.587 -3.303 1.00 0.00 C ATOM 253 O CYS A 20 -2.801 1.599 -3.773 1.00 0.00 O ATOM 254 CB CYS A 20 -2.910 -1.767 -2.454 1.00 0.00 C ATOM 255 SG CYS A 20 -3.223 -2.314 -4.172 1.00 0.00 S ATOM 0 H CYS A 20 -3.325 -0.455 -0.366 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.484 -0.216 -2.510 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.098 -2.365 -2.039 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.797 -1.974 -1.855 1.00 0.00 H new ATOM 259 N LYS A 21 -4.539 0.163 -3.596 1.00 0.00 N ATOM 260 CA LYS A 21 -5.381 0.894 -4.529 1.00 0.00 C ATOM 261 C LYS A 21 -6.764 1.100 -3.906 1.00 0.00 C ATOM 262 O LYS A 21 -7.512 0.143 -3.718 1.00 0.00 O ATOM 263 CB LYS A 21 -5.417 0.187 -5.885 1.00 0.00 C ATOM 264 CG LYS A 21 -4.017 0.108 -6.499 1.00 0.00 C ATOM 265 CD LYS A 21 -4.054 0.435 -7.993 1.00 0.00 C ATOM 266 CE LYS A 21 -3.980 -0.840 -8.836 1.00 0.00 C ATOM 267 NZ LYS A 21 -4.213 -0.531 -10.264 1.00 0.00 N ATOM 0 H LYS A 21 -4.965 -0.677 -3.204 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.967 1.883 -4.722 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.823 -0.818 -5.765 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.085 0.722 -6.560 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.352 0.804 -5.987 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.607 -0.891 -6.352 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.970 0.977 -8.227 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.221 1.091 -8.246 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.003 -1.308 -8.714 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.723 -1.557 -8.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.159 -1.407 -10.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.155 -0.105 -10.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.489 0.137 -10.597 1.00 0.00 H new ATOM 276 N ARG A 22 -7.059 2.356 -3.605 1.00 0.00 N ATOM 277 CA ARG A 22 -8.339 2.700 -3.009 1.00 0.00 C ATOM 278 C ARG A 22 -9.487 2.183 -3.878 1.00 0.00 C ATOM 279 O ARG A 22 -10.263 2.969 -4.418 1.00 0.00 O ATOM 280 CB ARG A 22 -8.478 4.215 -2.840 1.00 0.00 C ATOM 281 CG ARG A 22 -9.867 4.583 -2.312 1.00 0.00 C ATOM 282 CD ARG A 22 -10.360 3.548 -1.299 1.00 0.00 C ATOM 283 NE ARG A 22 -9.422 3.471 -0.156 1.00 0.00 N ATOM 284 CZ ARG A 22 -9.708 3.910 1.087 1.00 0.00 C ATOM 285 NH1 ARG A 22 -10.909 4.461 1.361 1.00 0.00 N ATOM 286 NH2 ARG A 22 -8.795 3.792 2.033 1.00 0.00 N ATOM 0 H ARG A 22 -6.435 3.147 -3.762 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.384 2.230 -2.027 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.715 4.579 -2.152 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -8.306 4.709 -3.797 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -9.833 5.567 -1.845 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.570 4.648 -3.142 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.355 3.818 -0.946 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.445 2.572 -1.776 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.502 3.061 -0.319 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.610 4.548 0.625 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.116 4.790 2.304 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.890 3.374 1.819 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.995 4.119 2.978 1.00 0.00 H new ATOM 296 N ALA A 23 -9.558 0.864 -3.985 1.00 0.00 N ATOM 297 CA ALA A 23 -10.598 0.233 -4.780 1.00 0.00 C ATOM 298 C ALA A 23 -11.930 0.943 -4.525 1.00 0.00 C ATOM 299 O ALA A 23 -12.537 1.479 -5.450 1.00 0.00 O ATOM 300 CB ALA A 23 -10.659 -1.259 -4.448 1.00 0.00 C ATOM 0 H ALA A 23 -8.913 0.215 -3.535 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.376 0.321 -5.843 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.439 -1.733 -5.044 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.698 -1.722 -4.674 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.883 -1.387 -3.389 1.00 0.00 H new ATOM 306 N ARG A 24 -12.343 0.922 -3.266 1.00 0.00 N ATOM 307 CA ARG A 24 -13.592 1.556 -2.879 1.00 0.00 C ATOM 308 C ARG A 24 -13.883 2.754 -3.786 1.00 0.00 C ATOM 309 O ARG A 24 -15.040 3.042 -4.087 1.00 0.00 O ATOM 310 CB ARG A 24 -13.540 2.028 -1.425 1.00 0.00 C ATOM 311 CG ARG A 24 -13.978 0.915 -0.471 1.00 0.00 C ATOM 312 CD ARG A 24 -13.746 1.318 0.987 1.00 0.00 C ATOM 313 NE ARG A 24 -12.298 1.483 1.242 1.00 0.00 N ATOM 314 CZ ARG A 24 -11.747 1.530 2.473 1.00 0.00 C ATOM 315 NH1 ARG A 24 -12.521 1.425 3.575 1.00 0.00 N ATOM 316 NH2 ARG A 24 -10.440 1.681 2.585 1.00 0.00 N ATOM 0 H ARG A 24 -11.835 0.476 -2.502 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.386 0.817 -2.982 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.527 2.346 -1.178 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.186 2.896 -1.298 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.034 0.692 -0.627 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.424 0.003 -0.692 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.270 2.249 1.203 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.157 0.559 1.653 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.677 1.566 0.437 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.530 1.309 3.480 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.096 1.461 4.502 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.862 1.760 1.748 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.008 1.718 3.508 1.00 0.00 H new ATOM 326 N GLY A 25 -12.813 3.418 -4.197 1.00 0.00 N ATOM 327 CA GLY A 25 -12.939 4.577 -5.064 1.00 0.00 C ATOM 328 C GLY A 25 -11.900 4.539 -6.186 1.00 0.00 C ATOM 329 O GLY A 25 -12.207 4.857 -7.334 1.00 0.00 O ATOM 0 H GLY A 25 -11.855 3.175 -3.946 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -13.941 4.608 -5.492 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.814 5.488 -4.479 1.00 0.00 H new ATOM 333 N ASP A 26 -10.690 4.145 -5.816 1.00 0.00 N ATOM 334 CA ASP A 26 -9.603 4.061 -6.776 1.00 0.00 C ATOM 335 C ASP A 26 -8.392 3.403 -6.113 1.00 0.00 C ATOM 336 O ASP A 26 -8.418 2.213 -5.806 1.00 0.00 O ATOM 337 CB ASP A 26 -9.183 5.452 -7.256 1.00 0.00 C ATOM 338 CG ASP A 26 -8.050 5.466 -8.284 1.00 0.00 C ATOM 339 OD1 ASP A 26 -7.101 6.257 -8.177 1.00 0.00 O ATOM 340 OD2 ASP A 26 -8.170 4.608 -9.239 1.00 0.00 O ATOM 0 H ASP A 26 -10.439 3.880 -4.864 1.00 0.00 H new ATOM 0 HA ASP A 26 -9.950 3.476 -7.628 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -10.052 5.948 -7.688 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -8.877 6.041 -6.392 1.00 0.00 H new ATOM 345 N ASP A 27 -7.359 4.208 -5.911 1.00 0.00 N ATOM 346 CA ASP A 27 -6.140 3.718 -5.290 1.00 0.00 C ATOM 347 C ASP A 27 -5.333 4.904 -4.755 1.00 0.00 C ATOM 348 O ASP A 27 -5.283 5.959 -5.385 1.00 0.00 O ATOM 349 CB ASP A 27 -5.268 2.971 -6.300 1.00 0.00 C ATOM 350 CG ASP A 27 -4.293 3.849 -7.088 1.00 0.00 C ATOM 351 OD1 ASP A 27 -3.094 3.910 -6.775 1.00 0.00 O ATOM 352 OD2 ASP A 27 -4.816 4.498 -8.071 1.00 0.00 O ATOM 0 H ASP A 27 -7.341 5.195 -6.166 1.00 0.00 H new ATOM 0 HA ASP A 27 -6.422 3.039 -4.485 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.699 2.207 -5.771 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.918 2.453 -7.005 1.00 0.00 H new ATOM 357 N MET A 28 -4.722 4.690 -3.599 1.00 0.00 N ATOM 358 CA MET A 28 -3.921 5.728 -2.973 1.00 0.00 C ATOM 359 C MET A 28 -2.441 5.564 -3.326 1.00 0.00 C ATOM 360 O MET A 28 -1.917 6.289 -4.171 1.00 0.00 O ATOM 361 CB MET A 28 -4.095 5.661 -1.455 1.00 0.00 C ATOM 362 CG MET A 28 -5.526 6.021 -1.050 1.00 0.00 C ATOM 363 SD MET A 28 -5.869 7.723 -1.467 1.00 0.00 S ATOM 364 CE MET A 28 -6.209 8.378 0.158 1.00 0.00 C ATOM 0 H MET A 28 -4.766 3.813 -3.080 1.00 0.00 H new ATOM 0 HA MET A 28 -4.259 6.696 -3.343 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.855 4.658 -1.102 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.395 6.344 -0.975 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.232 5.364 -1.558 1.00 0.00 H new ATOM 0 HG3 MET A 28 -5.660 5.866 0.021 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.444 9.440 0.081 1.00 0.00 H new ATOM 0 HE2 MET A 28 -7.057 7.849 0.593 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.334 8.246 0.794 1.00 0.00 H new ATOM 372 N ASP A 29 -1.809 4.609 -2.659 1.00 0.00 N ATOM 373 CA ASP A 29 -0.399 4.343 -2.891 1.00 0.00 C ATOM 374 C ASP A 29 -0.111 2.867 -2.607 1.00 0.00 C ATOM 375 O ASP A 29 -0.680 1.985 -3.247 1.00 0.00 O ATOM 376 CB ASP A 29 0.481 5.184 -1.964 1.00 0.00 C ATOM 377 CG ASP A 29 0.365 6.697 -2.160 1.00 0.00 C ATOM 378 OD1 ASP A 29 1.133 7.302 -2.922 1.00 0.00 O ATOM 379 OD2 ASP A 29 -0.574 7.263 -1.482 1.00 0.00 O ATOM 0 H ASP A 29 -2.247 4.010 -1.959 1.00 0.00 H new ATOM 0 HA ASP A 29 -0.174 4.596 -3.927 1.00 0.00 H new ATOM 0 HB2 ASP A 29 0.226 4.946 -0.931 1.00 0.00 H new ATOM 0 HB3 ASP A 29 1.521 4.892 -2.111 1.00 0.00 H new ATOM 384 N ASP A 30 0.773 2.644 -1.645 1.00 0.00 N ATOM 385 CA ASP A 30 1.144 1.292 -1.268 1.00 0.00 C ATOM 386 C ASP A 30 1.991 1.335 0.006 1.00 0.00 C ATOM 387 O ASP A 30 3.127 1.805 -0.017 1.00 0.00 O ATOM 388 CB ASP A 30 1.975 0.622 -2.365 1.00 0.00 C ATOM 389 CG ASP A 30 2.752 1.583 -3.266 1.00 0.00 C ATOM 390 OD1 ASP A 30 2.861 2.784 -2.974 1.00 0.00 O ATOM 391 OD2 ASP A 30 3.265 1.047 -4.321 1.00 0.00 O ATOM 0 H ASP A 30 1.243 3.378 -1.115 1.00 0.00 H new ATOM 0 HA ASP A 30 0.227 0.723 -1.111 1.00 0.00 H new ATOM 0 HB2 ASP A 30 2.681 -0.064 -1.897 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.311 0.021 -2.987 1.00 0.00 H new ATOM 396 N TYR A 31 1.404 0.840 1.085 1.00 0.00 N ATOM 397 CA TYR A 31 2.091 0.817 2.366 1.00 0.00 C ATOM 398 C TYR A 31 2.423 -0.616 2.784 1.00 0.00 C ATOM 399 O TYR A 31 1.732 -1.557 2.395 1.00 0.00 O ATOM 400 CB TYR A 31 1.114 1.418 3.378 1.00 0.00 C ATOM 401 CG TYR A 31 0.547 0.404 4.374 1.00 0.00 C ATOM 402 CD1 TYR A 31 -0.542 -0.368 4.028 1.00 0.00 C ATOM 403 CD2 TYR A 31 1.127 0.262 5.619 1.00 0.00 C ATOM 404 CE1 TYR A 31 -1.075 -1.322 4.965 1.00 0.00 C ATOM 405 CE2 TYR A 31 0.594 -0.693 6.557 1.00 0.00 C ATOM 406 CZ TYR A 31 -0.481 -1.437 6.183 1.00 0.00 C ATOM 407 OH TYR A 31 -0.985 -2.339 7.069 1.00 0.00 O ATOM 0 H TYR A 31 0.461 0.452 1.099 1.00 0.00 H new ATOM 0 HA TYR A 31 3.028 1.371 2.310 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.620 2.210 3.930 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.289 1.883 2.839 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.995 -0.257 3.054 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.980 0.867 5.890 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.927 -1.933 4.707 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.038 -0.815 7.534 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.876 -2.623 6.776 1.00 0.00 H new ATOM 416 N CYS A 32 3.480 -0.740 3.572 1.00 0.00 N ATOM 417 CA CYS A 32 3.913 -2.043 4.048 1.00 0.00 C ATOM 418 C CYS A 32 2.670 -2.860 4.404 1.00 0.00 C ATOM 419 O CYS A 32 2.035 -3.446 3.527 1.00 0.00 O ATOM 420 CB CYS A 32 4.875 -1.923 5.232 1.00 0.00 C ATOM 421 SG CYS A 32 4.571 -0.487 6.325 1.00 0.00 S ATOM 0 H CYS A 32 4.051 0.042 3.894 1.00 0.00 H new ATOM 0 HA CYS A 32 4.471 -2.553 3.263 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.812 -2.834 5.827 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.894 -1.861 4.850 1.00 0.00 H new ATOM 425 N ASN A 33 2.358 -2.875 5.691 1.00 0.00 N ATOM 426 CA ASN A 33 1.202 -3.612 6.173 1.00 0.00 C ATOM 427 C ASN A 33 1.662 -4.944 6.767 1.00 0.00 C ATOM 428 O ASN A 33 1.005 -5.497 7.647 1.00 0.00 O ATOM 429 CB ASN A 33 0.226 -3.913 5.034 1.00 0.00 C ATOM 430 CG ASN A 33 -0.187 -5.386 5.043 1.00 0.00 C ATOM 431 OD1 ASN A 33 -0.191 -5.954 3.840 1.00 0.00 O flip ATOM 432 ND2 ASN A 33 -0.484 -5.969 6.073 1.00 0.00 N flip ATOM 0 H ASN A 33 2.886 -2.388 6.416 1.00 0.00 H new ATOM 0 HA ASN A 33 0.702 -3.000 6.924 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -0.658 -3.283 5.131 1.00 0.00 H new ATOM 0 HB3 ASN A 33 0.689 -3.667 4.078 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -0.460 -5.474 6.964 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.756 -6.952 6.043 1.00 0.00 H new ATOM 438 N GLY A 34 2.790 -5.423 6.260 1.00 0.00 N ATOM 439 CA GLY A 34 3.346 -6.681 6.729 1.00 0.00 C ATOM 440 C GLY A 34 3.352 -7.728 5.613 1.00 0.00 C ATOM 441 O GLY A 34 3.432 -8.925 5.882 1.00 0.00 O ATOM 0 H GLY A 34 3.333 -4.962 5.530 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.363 -6.522 7.089 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.763 -7.048 7.574 1.00 0.00 H new ATOM 445 N LYS A 35 3.266 -7.238 4.385 1.00 0.00 N ATOM 446 CA LYS A 35 3.261 -8.116 3.227 1.00 0.00 C ATOM 447 C LYS A 35 4.569 -7.940 2.453 1.00 0.00 C ATOM 448 O LYS A 35 5.493 -8.739 2.603 1.00 0.00 O ATOM 449 CB LYS A 35 2.008 -7.878 2.380 1.00 0.00 C ATOM 450 CG LYS A 35 1.624 -9.139 1.606 1.00 0.00 C ATOM 451 CD LYS A 35 1.074 -10.215 2.547 1.00 0.00 C ATOM 452 CE LYS A 35 -0.452 -10.145 2.628 1.00 0.00 C ATOM 453 NZ LYS A 35 -1.060 -10.630 1.368 1.00 0.00 N ATOM 0 H LYS A 35 3.199 -6.244 4.167 1.00 0.00 H new ATOM 0 HA LYS A 35 3.213 -9.159 3.540 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.182 -7.576 3.023 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.186 -7.059 1.683 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.876 -8.893 0.852 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.495 -9.525 1.077 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.378 -11.201 2.195 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.501 -10.086 3.542 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.806 -10.747 3.465 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.765 -9.119 2.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.040 -10.929 1.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.056 -9.865 0.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.512 -11.437 1.006 1.00 0.00 H new ATOM 462 N THR A 36 4.605 -6.892 1.645 1.00 0.00 N ATOM 463 CA THR A 36 5.784 -6.602 0.848 1.00 0.00 C ATOM 464 C THR A 36 5.966 -5.091 0.694 1.00 0.00 C ATOM 465 O THR A 36 7.083 -4.612 0.506 1.00 0.00 O ATOM 466 CB THR A 36 5.646 -7.336 -0.487 1.00 0.00 C ATOM 467 OG1 THR A 36 4.394 -6.888 -1.002 1.00 0.00 O ATOM 468 CG2 THR A 36 5.456 -8.845 -0.309 1.00 0.00 C ATOM 0 H THR A 36 3.836 -6.233 1.525 1.00 0.00 H new ATOM 0 HA THR A 36 6.689 -6.958 1.339 1.00 0.00 H new ATOM 0 HB THR A 36 6.531 -7.150 -1.096 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.225 -7.314 -1.868 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.363 -9.318 -1.287 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.317 -9.261 0.215 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.553 -9.032 0.272 1.00 0.00 H new ATOM 476 N CYS A 37 4.850 -4.381 0.779 1.00 0.00 N ATOM 477 CA CYS A 37 4.872 -2.935 0.651 1.00 0.00 C ATOM 478 C CYS A 37 4.580 -2.576 -0.808 1.00 0.00 C ATOM 479 O CYS A 37 5.068 -1.566 -1.311 1.00 0.00 O ATOM 480 CB CYS A 37 6.201 -2.344 1.129 1.00 0.00 C ATOM 481 SG CYS A 37 7.455 -2.116 -0.184 1.00 0.00 S ATOM 0 H CYS A 37 3.925 -4.781 0.935 1.00 0.00 H new ATOM 0 HA CYS A 37 4.105 -2.500 1.292 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.006 -1.379 1.597 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.616 -2.994 1.899 1.00 0.00 H new ATOM 485 N ASP A 38 3.784 -3.424 -1.443 1.00 0.00 N ATOM 486 CA ASP A 38 3.421 -3.208 -2.834 1.00 0.00 C ATOM 487 C ASP A 38 1.921 -2.919 -2.926 1.00 0.00 C ATOM 488 O ASP A 38 1.188 -3.631 -3.609 1.00 0.00 O ATOM 489 CB ASP A 38 3.715 -4.450 -3.677 1.00 0.00 C ATOM 490 CG ASP A 38 3.496 -4.277 -5.181 1.00 0.00 C ATOM 491 OD1 ASP A 38 3.234 -3.165 -5.664 1.00 0.00 O ATOM 492 OD2 ASP A 38 3.605 -5.358 -5.877 1.00 0.00 O ATOM 0 H ASP A 38 3.381 -4.261 -1.021 1.00 0.00 H new ATOM 0 HA ASP A 38 4.006 -2.369 -3.210 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.749 -4.749 -3.508 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.085 -5.267 -3.325 1.00 0.00 H new ATOM 497 N CYS A 39 1.510 -1.870 -2.227 1.00 0.00 N ATOM 498 CA CYS A 39 0.111 -1.477 -2.222 1.00 0.00 C ATOM 499 C CYS A 39 -0.622 -2.325 -1.180 1.00 0.00 C ATOM 500 O CYS A 39 -1.829 -2.536 -1.285 1.00 0.00 O ATOM 501 CB CYS A 39 -0.518 -1.607 -3.610 1.00 0.00 C ATOM 502 SG CYS A 39 -1.431 -3.167 -3.895 1.00 0.00 S ATOM 0 H CYS A 39 2.121 -1.281 -1.661 1.00 0.00 H new ATOM 0 HA CYS A 39 0.027 -0.423 -1.955 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.199 -0.770 -3.765 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.269 -1.521 -4.360 1.00 0.00 H new ATOM 506 N PRO A 40 0.159 -2.800 -0.173 1.00 0.00 N ATOM 507 CA PRO A 40 -0.403 -3.621 0.886 1.00 0.00 C ATOM 508 C PRO A 40 -1.212 -2.770 1.868 1.00 0.00 C ATOM 509 O PRO A 40 -0.868 -2.679 3.045 1.00 0.00 O ATOM 510 CB PRO A 40 0.792 -4.301 1.534 1.00 0.00 C ATOM 511 CG PRO A 40 2.007 -3.486 1.123 1.00 0.00 C ATOM 512 CD PRO A 40 1.592 -2.570 -0.017 1.00 0.00 C ATOM 0 HA PRO A 40 -1.111 -4.361 0.513 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.687 -4.326 2.619 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.883 -5.334 1.199 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.378 -2.902 1.966 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.818 -4.143 0.809 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.803 -1.526 0.217 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.133 -2.807 -0.933 1.00 0.00 H new ATOM 517 N ARG A 41 -2.271 -2.169 1.347 1.00 0.00 N ATOM 518 CA ARG A 41 -3.131 -1.329 2.163 1.00 0.00 C ATOM 519 C ARG A 41 -4.300 -0.799 1.330 1.00 0.00 C ATOM 520 O ARG A 41 -4.597 0.395 1.360 1.00 0.00 O ATOM 521 CB ARG A 41 -2.354 -0.149 2.748 1.00 0.00 C ATOM 522 CG ARG A 41 -3.254 0.715 3.633 1.00 0.00 C ATOM 523 CD ARG A 41 -2.421 1.627 4.537 1.00 0.00 C ATOM 524 NE ARG A 41 -2.473 1.139 5.934 1.00 0.00 N ATOM 525 CZ ARG A 41 -3.390 1.537 6.841 1.00 0.00 C ATOM 526 NH1 ARG A 41 -4.341 2.434 6.506 1.00 0.00 N ATOM 527 NH2 ARG A 41 -3.343 1.034 8.061 1.00 0.00 N ATOM 0 H ARG A 41 -2.553 -2.247 0.370 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.511 -1.940 2.982 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.510 -0.518 3.331 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.943 0.457 1.940 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -3.912 1.319 3.009 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -3.892 0.076 4.244 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.388 1.652 4.190 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.799 2.648 4.485 1.00 0.00 H new ATOM 0 HE ARG A 41 -1.772 0.460 6.229 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -4.371 2.817 5.561 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -5.030 2.729 7.198 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -2.621 0.356 8.306 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -4.028 1.324 8.759 1.00 0.00 H new ATOM 537 N ASN A 42 -4.932 -1.711 0.606 1.00 0.00 N ATOM 538 CA ASN A 42 -6.061 -1.349 -0.234 1.00 0.00 C ATOM 539 C ASN A 42 -7.294 -2.139 0.209 1.00 0.00 C ATOM 540 O ASN A 42 -7.923 -2.820 -0.599 1.00 0.00 O ATOM 541 CB ASN A 42 -5.786 -1.685 -1.702 1.00 0.00 C ATOM 542 CG ASN A 42 -5.093 -3.043 -1.832 1.00 0.00 C ATOM 543 OD1 ASN A 42 -4.313 -3.354 -0.800 1.00 0.00 O flip ATOM 544 ND2 ASN A 42 -5.255 -3.761 -2.805 1.00 0.00 N flip ATOM 0 H ASN A 42 -4.684 -2.700 0.584 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.225 -0.276 -0.135 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.723 -1.696 -2.258 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.161 -0.910 -2.146 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -5.868 -3.462 -3.563 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.777 -4.661 -2.860 1.00 0.00 H new ATOM 550 N PRO A 43 -7.611 -2.020 1.526 1.00 0.00 N ATOM 551 CA PRO A 43 -8.756 -2.715 2.087 1.00 0.00 C ATOM 552 C PRO A 43 -10.065 -2.036 1.675 1.00 0.00 C ATOM 553 O PRO A 43 -10.907 -1.739 2.522 1.00 0.00 O ATOM 554 CB PRO A 43 -8.528 -2.703 3.589 1.00 0.00 C ATOM 555 CG PRO A 43 -7.509 -1.605 3.847 1.00 0.00 C ATOM 556 CD PRO A 43 -6.888 -1.223 2.514 1.00 0.00 C ATOM 0 HA PRO A 43 -8.848 -3.737 1.721 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.457 -2.507 4.124 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.159 -3.668 3.936 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.988 -0.740 4.307 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.742 -1.951 4.540 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.996 -0.156 2.318 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.821 -1.444 2.497 1.00 0.00 H new ATOM 561 N HIS A 44 -10.193 -1.808 0.377 1.00 0.00 N ATOM 562 CA HIS A 44 -11.384 -1.169 -0.157 1.00 0.00 C ATOM 563 C HIS A 44 -12.274 -2.219 -0.826 1.00 0.00 C ATOM 564 O HIS A 44 -12.438 -3.321 -0.305 1.00 0.00 O ATOM 565 CB HIS A 44 -11.010 -0.023 -1.098 1.00 0.00 C ATOM 566 CG HIS A 44 -9.619 0.523 -0.878 1.00 0.00 C ATOM 567 ND1 HIS A 44 -8.759 1.142 -1.737 1.00 0.00 N flip ATOM 568 CD2 HIS A 44 -8.974 0.460 0.344 1.00 0.00 C flip ATOM 569 CE1 HIS A 44 -7.649 1.441 -1.074 1.00 0.00 C flip ATOM 570 NE2 HIS A 44 -7.779 1.019 0.216 1.00 0.00 N flip ATOM 0 H HIS A 44 -9.492 -2.054 -0.321 1.00 0.00 H new ATOM 0 HA HIS A 44 -11.957 -0.722 0.656 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -11.094 -0.370 -2.128 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -11.730 0.785 -0.974 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -9.376 0.029 1.249 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.784 1.937 -1.488 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -7.080 1.116 0.952 1.00 0.00 H new ATOM 577 N LYS A 45 -12.824 -1.840 -1.971 1.00 0.00 N ATOM 578 CA LYS A 45 -13.693 -2.734 -2.716 1.00 0.00 C ATOM 579 C LYS A 45 -13.397 -4.180 -2.311 1.00 0.00 C ATOM 580 O LYS A 45 -14.185 -4.803 -1.603 1.00 0.00 O ATOM 581 CB LYS A 45 -13.563 -2.477 -4.218 1.00 0.00 C ATOM 582 CG LYS A 45 -14.269 -1.179 -4.616 1.00 0.00 C ATOM 583 CD LYS A 45 -15.211 -1.408 -5.800 1.00 0.00 C ATOM 584 CE LYS A 45 -16.641 -0.991 -5.450 1.00 0.00 C ATOM 585 NZ LYS A 45 -17.528 -1.146 -6.625 1.00 0.00 N ATOM 0 H LYS A 45 -12.684 -0.925 -2.400 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.738 -2.542 -2.472 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.509 -2.420 -4.491 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -13.991 -3.313 -4.772 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -14.833 -0.793 -3.767 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -13.528 -0.423 -4.877 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -14.863 -0.839 -6.662 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -15.194 -2.460 -6.085 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -17.012 -1.599 -4.624 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -16.652 0.046 -5.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -18.495 -0.859 -6.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -17.182 -0.548 -7.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -17.531 -2.141 -6.929 1.00 0.00 H new ATOM 594 N GLY A 46 -12.259 -4.670 -2.779 1.00 0.00 N ATOM 595 CA GLY A 46 -11.849 -6.031 -2.475 1.00 0.00 C ATOM 596 C GLY A 46 -10.330 -6.181 -2.573 1.00 0.00 C ATOM 597 O GLY A 46 -9.821 -7.291 -2.724 1.00 0.00 O ATOM 0 H GLY A 46 -11.608 -4.149 -3.366 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -12.180 -6.299 -1.472 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -12.332 -6.723 -3.165 1.00 0.00 H new ATOM 601 N PRO A 47 -9.630 -5.019 -2.482 1.00 0.00 N ATOM 602 CA PRO A 47 -8.179 -5.011 -2.560 1.00 0.00 C ATOM 603 C PRO A 47 -7.558 -5.528 -1.260 1.00 0.00 C ATOM 604 O PRO A 47 -8.225 -6.196 -0.472 1.00 0.00 O ATOM 605 CB PRO A 47 -7.809 -3.568 -2.861 1.00 0.00 C ATOM 606 CG PRO A 47 -9.025 -2.738 -2.483 1.00 0.00 C ATOM 607 CD PRO A 47 -10.199 -3.687 -2.303 1.00 0.00 C ATOM 0 HA PRO A 47 -7.796 -5.676 -3.334 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -6.934 -3.262 -2.288 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.561 -3.440 -3.915 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.838 -2.183 -1.563 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -9.243 -2.004 -3.259 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -10.649 -3.578 -1.316 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.983 -3.490 -3.034 1.00 0.00 H new ATOM 612 N ALA A 48 -6.287 -5.198 -1.078 1.00 0.00 N ATOM 613 CA ALA A 48 -5.569 -5.621 0.112 1.00 0.00 C ATOM 614 C ALA A 48 -4.279 -6.332 -0.302 1.00 0.00 C ATOM 615 O ALA A 48 -4.320 -7.331 -1.020 1.00 0.00 O ATOM 616 CB ALA A 48 -6.474 -6.508 0.969 1.00 0.00 C ATOM 0 H ALA A 48 -5.737 -4.643 -1.734 1.00 0.00 H new ATOM 0 HA ALA A 48 -5.291 -4.759 0.718 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -5.934 -6.824 1.861 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -7.361 -5.947 1.262 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.772 -7.385 0.395 1.00 0.00 H new ATOM 622 N THR A 49 -3.165 -5.790 0.168 1.00 0.00 N ATOM 623 CA THR A 49 -1.865 -6.361 -0.144 1.00 0.00 C ATOM 624 C THR A 49 -0.959 -6.333 1.088 1.00 0.00 C ATOM 625 O THR A 49 -0.473 -7.372 1.530 1.00 0.00 O ATOM 626 CB THR A 49 -1.290 -5.600 -1.340 1.00 0.00 C ATOM 627 OG1 THR A 49 -1.937 -6.182 -2.468 1.00 0.00 O ATOM 628 CG2 THR A 49 0.193 -5.898 -1.565 1.00 0.00 C ATOM 0 H THR A 49 -3.135 -4.962 0.762 1.00 0.00 H new ATOM 0 HA THR A 49 -1.951 -7.412 -0.420 1.00 0.00 H new ATOM 0 HB THR A 49 -1.426 -4.529 -1.187 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.989 -5.523 -3.191 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.551 -5.333 -2.425 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.760 -5.610 -0.680 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.326 -6.964 -1.750 1.00 0.00 H new