USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 325 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 5 ASN : amide:sc= 1.04 K(o=3.9,f=-5.3) USER MOD Set 1.2: A 45 LYS NZ :NH3+ -158:sc= 2.89 (180deg=1.26) USER MOD Single : A 2 THR OG1 : rot -25:sc= 0.355 USER MOD Single : A 9 THR OG1 : rot -177:sc= 1.15 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.039 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HE2:sc= -1.69 K(o=-1.7,f=-5.5!) USER MOD Single : A 25 LYS NZ :NH3+ 158:sc= 1.21 (180deg=1.05) USER MOD Single : A 26 ASN : amide:sc= 0.546 K(o=0.55,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 154:sc= 1.28 (180deg=0.119) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= -0.209 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.927 K(o=-0.93,f=-5.1!) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 8.943 10.242 2.318 1.00 0.00 N ATOM 26 CA THR A 2 7.990 9.210 2.079 1.00 0.00 C ATOM 27 C THR A 2 6.971 9.659 1.070 1.00 0.00 C ATOM 28 O THR A 2 6.354 10.709 1.214 1.00 0.00 O ATOM 29 CB THR A 2 7.330 8.718 3.355 1.00 0.00 C ATOM 30 OG1 THR A 2 7.046 9.832 4.222 1.00 0.00 O ATOM 31 CG2 THR A 2 8.228 7.719 4.053 1.00 0.00 C ATOM 0 HA THR A 2 8.531 8.358 1.669 1.00 0.00 H new ATOM 0 HB THR A 2 6.392 8.224 3.103 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.666 10.566 4.026 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.745 7.372 4.967 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.409 6.870 3.394 1.00 0.00 H new ATOM 0 HG23 THR A 2 9.177 8.194 4.302 1.00 0.00 H new ATOM 39 N CYS A 3 6.829 8.898 0.057 1.00 0.00 N ATOM 40 CA CYS A 3 5.942 9.214 -1.013 1.00 0.00 C ATOM 41 C CYS A 3 4.784 8.240 -0.999 1.00 0.00 C ATOM 42 O CYS A 3 4.980 7.014 -0.900 1.00 0.00 O ATOM 43 CB CYS A 3 6.723 9.176 -2.321 1.00 0.00 C ATOM 44 SG CYS A 3 7.784 7.706 -2.449 1.00 0.00 S ATOM 0 H CYS A 3 7.331 8.018 -0.064 1.00 0.00 H new ATOM 0 HA CYS A 3 5.526 10.216 -0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.026 9.192 -3.159 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.337 10.073 -2.401 1.00 0.00 H new ATOM 49 N GLU A 4 3.599 8.774 -1.041 1.00 0.00 N ATOM 50 CA GLU A 4 2.402 7.993 -0.972 1.00 0.00 C ATOM 51 C GLU A 4 1.771 7.952 -2.364 1.00 0.00 C ATOM 52 O GLU A 4 1.312 8.972 -2.880 1.00 0.00 O ATOM 53 CB GLU A 4 1.472 8.633 0.062 1.00 0.00 C ATOM 54 CG GLU A 4 0.216 7.856 0.372 1.00 0.00 C ATOM 55 CD GLU A 4 -0.626 8.538 1.417 1.00 0.00 C ATOM 56 OE1 GLU A 4 -0.504 8.201 2.614 1.00 0.00 O ATOM 57 OE2 GLU A 4 -1.396 9.458 1.070 1.00 0.00 O ATOM 0 H GLU A 4 3.436 9.777 -1.125 1.00 0.00 H new ATOM 0 HA GLU A 4 2.603 6.968 -0.662 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.029 8.775 0.988 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.188 9.623 -0.294 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.368 7.732 -0.540 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.484 6.857 0.717 1.00 0.00 H new ATOM 64 N ASN A 5 1.786 6.799 -2.973 1.00 0.00 N ATOM 65 CA ASN A 5 1.298 6.639 -4.335 1.00 0.00 C ATOM 66 C ASN A 5 0.385 5.437 -4.445 1.00 0.00 C ATOM 67 O ASN A 5 0.575 4.449 -3.752 1.00 0.00 O ATOM 68 CB ASN A 5 2.472 6.525 -5.336 1.00 0.00 C ATOM 69 CG ASN A 5 3.433 5.368 -5.056 1.00 0.00 C ATOM 70 OD1 ASN A 5 4.408 5.514 -4.317 1.00 0.00 O ATOM 71 ND2 ASN A 5 3.198 4.239 -5.661 1.00 0.00 N ATOM 0 H ASN A 5 2.134 5.939 -2.549 1.00 0.00 H new ATOM 0 HA ASN A 5 0.722 7.529 -4.589 1.00 0.00 H new ATOM 0 HB2 ASN A 5 2.066 6.409 -6.341 1.00 0.00 H new ATOM 0 HB3 ASN A 5 3.034 7.459 -5.325 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.829 3.448 -5.528 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.383 4.145 -6.267 1.00 0.00 H new ATOM 78 N LEU A 6 -0.598 5.526 -5.315 1.00 0.00 N ATOM 79 CA LEU A 6 -1.587 4.464 -5.502 1.00 0.00 C ATOM 80 C LEU A 6 -1.006 3.145 -5.955 1.00 0.00 C ATOM 81 O LEU A 6 -0.061 3.094 -6.764 1.00 0.00 O ATOM 82 CB LEU A 6 -2.688 4.894 -6.463 1.00 0.00 C ATOM 83 CG LEU A 6 -3.745 5.812 -5.887 1.00 0.00 C ATOM 84 CD1 LEU A 6 -4.648 6.317 -6.974 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.569 5.053 -4.887 1.00 0.00 C ATOM 0 H LEU A 6 -0.742 6.336 -5.919 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.005 4.297 -4.509 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.226 5.393 -7.315 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.180 4.000 -6.845 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.252 6.658 -5.408 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.402 6.976 -6.544 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.061 6.869 -7.708 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.138 5.474 -7.461 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.332 5.711 -4.470 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.049 4.207 -5.378 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.925 4.690 -4.086 1.00 0.00 H new ATOM 97 N ALA A 7 -1.571 2.088 -5.422 1.00 0.00 N ATOM 98 CA ALA A 7 -1.221 0.745 -5.793 1.00 0.00 C ATOM 99 C ALA A 7 -1.954 0.381 -7.066 1.00 0.00 C ATOM 100 O ALA A 7 -3.165 0.596 -7.179 1.00 0.00 O ATOM 101 CB ALA A 7 -1.602 -0.220 -4.686 1.00 0.00 C ATOM 0 H ALA A 7 -2.297 2.142 -4.708 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.145 0.681 -5.954 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.332 -1.235 -4.979 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.072 0.047 -3.772 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.677 -0.167 -4.511 1.00 0.00 H new ATOM 107 N ASP A 8 -1.238 -0.113 -8.024 1.00 0.00 N ATOM 108 CA ASP A 8 -1.831 -0.523 -9.281 1.00 0.00 C ATOM 109 C ASP A 8 -2.137 -1.995 -9.235 1.00 0.00 C ATOM 110 O ASP A 8 -3.167 -2.449 -9.732 1.00 0.00 O ATOM 111 CB ASP A 8 -0.888 -0.232 -10.443 1.00 0.00 C ATOM 112 CG ASP A 8 -1.476 -0.587 -11.792 1.00 0.00 C ATOM 113 OD1 ASP A 8 -1.197 -1.689 -12.315 1.00 0.00 O ATOM 114 OD2 ASP A 8 -2.211 0.242 -12.362 1.00 0.00 O ATOM 0 H ASP A 8 -0.228 -0.248 -7.970 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.752 0.041 -9.433 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.628 0.826 -10.435 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.038 -0.789 -10.299 1.00 0.00 H new ATOM 119 N THR A 9 -1.262 -2.736 -8.593 1.00 0.00 N ATOM 120 CA THR A 9 -1.379 -4.158 -8.493 1.00 0.00 C ATOM 121 C THR A 9 -2.526 -4.568 -7.544 1.00 0.00 C ATOM 122 O THR A 9 -3.067 -5.680 -7.645 1.00 0.00 O ATOM 123 CB THR A 9 -0.049 -4.730 -8.001 1.00 0.00 C ATOM 124 OG1 THR A 9 1.026 -4.129 -8.760 1.00 0.00 O ATOM 125 CG2 THR A 9 -0.004 -6.220 -8.218 1.00 0.00 C ATOM 0 H THR A 9 -0.441 -2.355 -8.122 1.00 0.00 H new ATOM 0 HA THR A 9 -1.616 -4.561 -9.478 1.00 0.00 H new ATOM 0 HB THR A 9 0.055 -4.516 -6.937 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.881 -4.517 -8.480 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.949 -6.611 -7.862 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.818 -6.693 -7.668 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.111 -6.436 -9.281 1.00 0.00 H new ATOM 133 N TYR A 10 -2.915 -3.672 -6.660 1.00 0.00 N ATOM 134 CA TYR A 10 -3.963 -3.971 -5.718 1.00 0.00 C ATOM 135 C TYR A 10 -5.309 -3.799 -6.403 1.00 0.00 C ATOM 136 O TYR A 10 -5.795 -2.680 -6.606 1.00 0.00 O ATOM 137 CB TYR A 10 -3.860 -3.084 -4.471 1.00 0.00 C ATOM 138 CG TYR A 10 -4.659 -3.590 -3.287 1.00 0.00 C ATOM 139 CD1 TYR A 10 -5.990 -3.253 -3.105 1.00 0.00 C ATOM 140 CD2 TYR A 10 -4.067 -4.415 -2.350 1.00 0.00 C ATOM 141 CE1 TYR A 10 -6.702 -3.728 -2.021 1.00 0.00 C ATOM 142 CE2 TYR A 10 -4.768 -4.891 -1.269 1.00 0.00 C ATOM 143 CZ TYR A 10 -6.086 -4.546 -1.107 1.00 0.00 C ATOM 144 OH TYR A 10 -6.794 -5.028 -0.027 1.00 0.00 O ATOM 0 H TYR A 10 -2.520 -2.735 -6.578 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.859 -5.003 -5.383 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.812 -3.003 -4.181 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.200 -2.080 -4.723 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.478 -2.609 -3.821 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.030 -4.692 -2.470 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -7.740 -3.457 -1.893 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.284 -5.534 -0.549 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.210 -5.593 0.521 1.00 0.00 H new ATOM 154 N LYS A 11 -5.863 -4.893 -6.813 1.00 0.00 N ATOM 155 CA LYS A 11 -7.125 -4.915 -7.491 1.00 0.00 C ATOM 156 C LYS A 11 -8.242 -5.275 -6.518 1.00 0.00 C ATOM 157 O LYS A 11 -8.363 -6.425 -6.066 1.00 0.00 O ATOM 158 CB LYS A 11 -7.051 -5.847 -8.721 1.00 0.00 C ATOM 159 CG LYS A 11 -6.431 -7.211 -8.439 1.00 0.00 C ATOM 160 CD LYS A 11 -6.187 -7.998 -9.714 1.00 0.00 C ATOM 161 CE LYS A 11 -5.516 -9.331 -9.409 1.00 0.00 C ATOM 162 NZ LYS A 11 -5.180 -10.087 -10.638 1.00 0.00 N ATOM 0 H LYS A 11 -5.446 -5.815 -6.685 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.361 -3.921 -7.871 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.058 -5.993 -9.113 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.473 -5.353 -9.502 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.488 -7.078 -7.909 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.089 -7.780 -7.782 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.134 -8.171 -10.226 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.560 -7.417 -10.391 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.607 -9.154 -8.834 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.176 -9.933 -8.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.726 -10.986 -10.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.049 -10.280 -11.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.529 -9.526 -11.223 1.00 0.00 H new ATOM 176 N GLY A 12 -9.002 -4.279 -6.159 1.00 0.00 N ATOM 177 CA GLY A 12 -10.063 -4.426 -5.206 1.00 0.00 C ATOM 178 C GLY A 12 -9.959 -3.347 -4.146 1.00 0.00 C ATOM 179 O GLY A 12 -8.915 -2.692 -4.055 1.00 0.00 O ATOM 0 H GLY A 12 -8.900 -3.332 -6.525 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -11.027 -4.361 -5.710 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.012 -5.411 -4.741 1.00 0.00 H new ATOM 183 N PRO A 13 -11.018 -3.087 -3.374 1.00 0.00 N ATOM 184 CA PRO A 13 -10.976 -2.115 -2.285 1.00 0.00 C ATOM 185 C PRO A 13 -10.288 -2.692 -1.048 1.00 0.00 C ATOM 186 O PRO A 13 -10.215 -3.921 -0.868 1.00 0.00 O ATOM 187 CB PRO A 13 -12.461 -1.825 -1.987 1.00 0.00 C ATOM 188 CG PRO A 13 -13.231 -2.548 -3.049 1.00 0.00 C ATOM 189 CD PRO A 13 -12.351 -3.670 -3.510 1.00 0.00 C ATOM 0 HA PRO A 13 -10.411 -1.222 -2.553 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -12.738 -2.177 -0.993 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -12.665 -0.755 -2.014 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -14.174 -2.929 -2.656 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -13.476 -1.881 -3.875 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -12.471 -4.562 -2.895 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -12.566 -3.961 -4.538 1.00 0.00 H new ATOM 197 N CYS A 14 -9.777 -1.831 -0.221 1.00 0.00 N ATOM 198 CA CYS A 14 -9.108 -2.240 0.979 1.00 0.00 C ATOM 199 C CYS A 14 -10.075 -2.369 2.137 1.00 0.00 C ATOM 200 O CYS A 14 -10.659 -1.380 2.602 1.00 0.00 O ATOM 201 CB CYS A 14 -7.981 -1.278 1.360 1.00 0.00 C ATOM 202 SG CYS A 14 -7.190 -1.709 2.951 1.00 0.00 S ATOM 0 H CYS A 14 -9.812 -0.821 -0.359 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.673 -3.218 0.771 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.227 -1.279 0.573 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.379 -0.265 1.420 1.00 0.00 H new ATOM 207 N PHE A 15 -10.267 -3.578 2.570 1.00 0.00 N ATOM 208 CA PHE A 15 -11.049 -3.854 3.739 1.00 0.00 C ATOM 209 C PHE A 15 -10.090 -4.195 4.860 1.00 0.00 C ATOM 210 O PHE A 15 -10.163 -3.642 5.956 1.00 0.00 O ATOM 211 CB PHE A 15 -12.039 -4.992 3.471 1.00 0.00 C ATOM 212 CG PHE A 15 -13.035 -4.652 2.395 1.00 0.00 C ATOM 213 CD1 PHE A 15 -12.833 -5.053 1.085 1.00 0.00 C ATOM 214 CD2 PHE A 15 -14.164 -3.911 2.694 1.00 0.00 C ATOM 215 CE1 PHE A 15 -13.738 -4.722 0.098 1.00 0.00 C ATOM 216 CE2 PHE A 15 -15.072 -3.580 1.712 1.00 0.00 C ATOM 217 CZ PHE A 15 -14.860 -3.985 0.411 1.00 0.00 C ATOM 0 H PHE A 15 -9.883 -4.408 2.119 1.00 0.00 H new ATOM 0 HA PHE A 15 -11.645 -2.986 4.019 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -11.488 -5.887 3.181 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -12.572 -5.230 4.392 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -11.957 -5.632 0.833 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -14.336 -3.588 3.710 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -13.567 -5.040 -0.920 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -15.950 -3.003 1.961 1.00 0.00 H new ATOM 0 HZ PHE A 15 -15.571 -3.726 -0.360 1.00 0.00 H new ATOM 227 N THR A 16 -9.161 -5.072 4.563 1.00 0.00 N ATOM 228 CA THR A 16 -8.129 -5.417 5.488 1.00 0.00 C ATOM 229 C THR A 16 -6.904 -4.565 5.175 1.00 0.00 C ATOM 230 O THR A 16 -6.170 -4.824 4.192 1.00 0.00 O ATOM 231 CB THR A 16 -7.749 -6.891 5.370 1.00 0.00 C ATOM 232 OG1 THR A 16 -8.934 -7.707 5.413 1.00 0.00 O ATOM 233 CG2 THR A 16 -6.821 -7.305 6.504 1.00 0.00 C ATOM 0 H THR A 16 -9.107 -5.562 3.670 1.00 0.00 H new ATOM 0 HA THR A 16 -8.488 -5.237 6.501 1.00 0.00 H new ATOM 0 HB THR A 16 -7.233 -7.032 4.420 1.00 0.00 H new ATOM 0 HG1 THR A 16 -8.684 -8.651 5.335 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.565 -8.359 6.398 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.912 -6.705 6.468 1.00 0.00 H new ATOM 0 HG23 THR A 16 -7.321 -7.148 7.459 1.00 0.00 H new ATOM 241 N THR A 17 -6.701 -3.566 5.988 1.00 0.00 N ATOM 242 CA THR A 17 -5.618 -2.626 5.859 1.00 0.00 C ATOM 243 C THR A 17 -4.277 -3.362 5.915 1.00 0.00 C ATOM 244 O THR A 17 -3.351 -3.062 5.156 1.00 0.00 O ATOM 245 CB THR A 17 -5.692 -1.635 7.023 1.00 0.00 C ATOM 246 OG1 THR A 17 -7.066 -1.243 7.218 1.00 0.00 O ATOM 247 CG2 THR A 17 -4.852 -0.405 6.744 1.00 0.00 C ATOM 0 H THR A 17 -7.305 -3.376 6.787 1.00 0.00 H new ATOM 0 HA THR A 17 -5.699 -2.103 4.906 1.00 0.00 H new ATOM 0 HB THR A 17 -5.304 -2.118 7.920 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.123 -0.609 7.963 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.922 0.283 7.587 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.812 -0.699 6.602 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.216 0.088 5.843 1.00 0.00 H new ATOM 255 N GLY A 18 -4.229 -4.391 6.756 1.00 0.00 N ATOM 256 CA GLY A 18 -3.018 -5.146 6.968 1.00 0.00 C ATOM 257 C GLY A 18 -2.564 -5.862 5.720 1.00 0.00 C ATOM 258 O GLY A 18 -1.369 -5.925 5.435 1.00 0.00 O ATOM 0 H GLY A 18 -5.027 -4.716 7.302 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.229 -4.475 7.307 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.181 -5.874 7.763 1.00 0.00 H new ATOM 262 N SER A 19 -3.518 -6.336 4.941 1.00 0.00 N ATOM 263 CA SER A 19 -3.218 -7.079 3.740 1.00 0.00 C ATOM 264 C SER A 19 -2.805 -6.126 2.620 1.00 0.00 C ATOM 265 O SER A 19 -2.010 -6.487 1.755 1.00 0.00 O ATOM 266 CB SER A 19 -4.416 -7.951 3.334 1.00 0.00 C ATOM 267 OG SER A 19 -4.097 -8.805 2.247 1.00 0.00 O ATOM 0 H SER A 19 -4.514 -6.216 5.124 1.00 0.00 H new ATOM 0 HA SER A 19 -2.379 -7.747 3.934 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.736 -8.550 4.186 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.256 -7.312 3.061 1.00 0.00 H new ATOM 0 HG SER A 19 -4.880 -9.346 2.016 1.00 0.00 H new ATOM 273 N CYS A 20 -3.316 -4.903 2.661 1.00 0.00 N ATOM 274 CA CYS A 20 -2.937 -3.885 1.690 1.00 0.00 C ATOM 275 C CYS A 20 -1.520 -3.437 1.979 1.00 0.00 C ATOM 276 O CYS A 20 -0.685 -3.301 1.074 1.00 0.00 O ATOM 277 CB CYS A 20 -3.892 -2.704 1.749 1.00 0.00 C ATOM 278 SG CYS A 20 -3.382 -1.287 0.743 1.00 0.00 S ATOM 0 H CYS A 20 -3.994 -4.591 3.356 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.990 -4.305 0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.878 -3.032 1.421 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.991 -2.383 2.786 1.00 0.00 H new ATOM 283 N ASP A 21 -1.245 -3.258 3.254 1.00 0.00 N ATOM 284 CA ASP A 21 0.075 -2.919 3.731 1.00 0.00 C ATOM 285 C ASP A 21 1.061 -3.998 3.328 1.00 0.00 C ATOM 286 O ASP A 21 2.132 -3.717 2.792 1.00 0.00 O ATOM 287 CB ASP A 21 0.035 -2.763 5.246 1.00 0.00 C ATOM 288 CG ASP A 21 1.383 -2.552 5.853 1.00 0.00 C ATOM 289 OD1 ASP A 21 1.959 -1.445 5.704 1.00 0.00 O ATOM 290 OD2 ASP A 21 1.881 -3.479 6.543 1.00 0.00 O ATOM 0 H ASP A 21 -1.941 -3.345 3.995 1.00 0.00 H new ATOM 0 HA ASP A 21 0.399 -1.978 3.287 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.607 -1.920 5.501 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.418 -3.652 5.684 1.00 0.00 H new ATOM 295 N ASP A 22 0.639 -5.233 3.524 1.00 0.00 N ATOM 296 CA ASP A 22 1.419 -6.423 3.188 1.00 0.00 C ATOM 297 C ASP A 22 1.663 -6.503 1.683 1.00 0.00 C ATOM 298 O ASP A 22 2.740 -6.914 1.239 1.00 0.00 O ATOM 299 CB ASP A 22 0.665 -7.669 3.661 1.00 0.00 C ATOM 300 CG ASP A 22 1.401 -8.959 3.414 1.00 0.00 C ATOM 301 OD1 ASP A 22 1.137 -9.624 2.393 1.00 0.00 O ATOM 302 OD2 ASP A 22 2.231 -9.353 4.268 1.00 0.00 O ATOM 0 H ASP A 22 -0.272 -5.448 3.929 1.00 0.00 H new ATOM 0 HA ASP A 22 2.386 -6.365 3.687 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.463 -7.576 4.728 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.300 -7.711 3.156 1.00 0.00 H new ATOM 307 N HIS A 23 0.670 -6.075 0.916 1.00 0.00 N ATOM 308 CA HIS A 23 0.722 -6.074 -0.539 1.00 0.00 C ATOM 309 C HIS A 23 1.800 -5.126 -1.028 1.00 0.00 C ATOM 310 O HIS A 23 2.698 -5.528 -1.772 1.00 0.00 O ATOM 311 CB HIS A 23 -0.653 -5.680 -1.129 1.00 0.00 C ATOM 312 CG HIS A 23 -0.738 -5.713 -2.637 1.00 0.00 C ATOM 313 ND1 HIS A 23 -1.379 -6.700 -3.341 1.00 0.00 N ATOM 314 CD2 HIS A 23 -0.267 -4.842 -3.567 1.00 0.00 C ATOM 315 CE1 HIS A 23 -1.281 -6.420 -4.635 1.00 0.00 C ATOM 316 NE2 HIS A 23 -0.613 -5.297 -4.833 1.00 0.00 N ATOM 0 H HIS A 23 -0.206 -5.714 1.292 1.00 0.00 H new ATOM 0 HA HIS A 23 0.967 -7.081 -0.878 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -1.410 -6.351 -0.723 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.902 -4.675 -0.789 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -1.850 -7.510 -2.939 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.288 -3.940 -3.356 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -1.694 -7.031 -5.424 1.00 0.00 H new ATOM 324 N CYS A 24 1.723 -3.874 -0.597 1.00 0.00 N ATOM 325 CA CYS A 24 2.698 -2.874 -1.008 1.00 0.00 C ATOM 326 C CYS A 24 4.105 -3.291 -0.580 1.00 0.00 C ATOM 327 O CYS A 24 5.064 -3.106 -1.318 1.00 0.00 O ATOM 328 CB CYS A 24 2.347 -1.494 -0.448 1.00 0.00 C ATOM 329 SG CYS A 24 0.692 -0.873 -0.927 1.00 0.00 S ATOM 0 H CYS A 24 1.000 -3.528 0.034 1.00 0.00 H new ATOM 0 HA CYS A 24 2.673 -2.806 -2.096 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.405 -1.533 0.640 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.099 -0.779 -0.782 1.00 0.00 H new ATOM 334 N LYS A 25 4.207 -3.903 0.592 1.00 0.00 N ATOM 335 CA LYS A 25 5.478 -4.392 1.102 1.00 0.00 C ATOM 336 C LYS A 25 6.031 -5.546 0.277 1.00 0.00 C ATOM 337 O LYS A 25 7.127 -5.463 -0.250 1.00 0.00 O ATOM 338 CB LYS A 25 5.357 -4.825 2.557 1.00 0.00 C ATOM 339 CG LYS A 25 5.180 -3.693 3.531 1.00 0.00 C ATOM 340 CD LYS A 25 4.951 -4.204 4.935 1.00 0.00 C ATOM 341 CE LYS A 25 4.912 -3.065 5.932 1.00 0.00 C ATOM 342 NZ LYS A 25 4.466 -3.516 7.263 1.00 0.00 N ATOM 0 H LYS A 25 3.415 -4.073 1.212 1.00 0.00 H new ATOM 0 HA LYS A 25 6.176 -3.558 1.028 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.510 -5.505 2.652 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.250 -5.387 2.831 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.064 -3.055 3.514 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.335 -3.076 3.224 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.013 -4.758 4.975 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.745 -4.901 5.205 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.903 -2.619 6.013 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.241 -2.287 5.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.794 -2.844 7.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.427 -3.566 7.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.861 -4.457 7.461 1.00 0.00 H new ATOM 356 N ASN A 26 5.269 -6.606 0.145 1.00 0.00 N ATOM 357 CA ASN A 26 5.763 -7.814 -0.520 1.00 0.00 C ATOM 358 C ASN A 26 5.707 -7.726 -2.016 1.00 0.00 C ATOM 359 O ASN A 26 6.737 -7.767 -2.678 1.00 0.00 O ATOM 360 CB ASN A 26 5.017 -9.071 -0.067 1.00 0.00 C ATOM 361 CG ASN A 26 5.328 -9.491 1.342 1.00 0.00 C ATOM 362 OD1 ASN A 26 6.272 -10.245 1.583 1.00 0.00 O ATOM 363 ND2 ASN A 26 4.538 -9.048 2.272 1.00 0.00 N ATOM 0 H ASN A 26 4.309 -6.668 0.483 1.00 0.00 H new ATOM 0 HA ASN A 26 6.808 -7.889 -0.220 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.945 -8.896 -0.155 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.263 -9.890 -0.742 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.688 -9.323 3.243 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.767 -8.425 2.032 1.00 0.00 H new ATOM 370 N LYS A 27 4.522 -7.555 -2.547 1.00 0.00 N ATOM 371 CA LYS A 27 4.308 -7.572 -3.981 1.00 0.00 C ATOM 372 C LYS A 27 5.003 -6.408 -4.683 1.00 0.00 C ATOM 373 O LYS A 27 5.636 -6.579 -5.733 1.00 0.00 O ATOM 374 CB LYS A 27 2.800 -7.580 -4.302 1.00 0.00 C ATOM 375 CG LYS A 27 2.483 -7.463 -5.779 1.00 0.00 C ATOM 376 CD LYS A 27 3.082 -8.607 -6.582 1.00 0.00 C ATOM 377 CE LYS A 27 3.186 -8.235 -8.043 1.00 0.00 C ATOM 378 NZ LYS A 27 4.062 -7.046 -8.231 1.00 0.00 N ATOM 0 H LYS A 27 3.675 -7.400 -2.001 1.00 0.00 H new ATOM 0 HA LYS A 27 4.756 -8.489 -4.364 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.363 -8.502 -3.919 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.322 -6.756 -3.772 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.402 -7.450 -5.918 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.865 -6.515 -6.158 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.070 -8.853 -6.193 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.465 -9.498 -6.471 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.584 -9.077 -8.609 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.193 -8.025 -8.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.473 -7.065 -9.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.500 -6.179 -8.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.826 -7.062 -7.525 1.00 0.00 H new ATOM 392 N GLU A 28 4.897 -5.255 -4.118 1.00 0.00 N ATOM 393 CA GLU A 28 5.467 -4.085 -4.742 1.00 0.00 C ATOM 394 C GLU A 28 6.863 -3.749 -4.227 1.00 0.00 C ATOM 395 O GLU A 28 7.514 -2.839 -4.746 1.00 0.00 O ATOM 396 CB GLU A 28 4.518 -2.912 -4.622 1.00 0.00 C ATOM 397 CG GLU A 28 3.208 -3.144 -5.351 1.00 0.00 C ATOM 398 CD GLU A 28 3.421 -3.405 -6.827 1.00 0.00 C ATOM 399 OE1 GLU A 28 3.749 -2.458 -7.566 1.00 0.00 O ATOM 400 OE2 GLU A 28 3.243 -4.556 -7.295 1.00 0.00 O ATOM 0 H GLU A 28 4.426 -5.085 -3.230 1.00 0.00 H new ATOM 0 HA GLU A 28 5.600 -4.315 -5.799 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.314 -2.721 -3.568 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.998 -2.019 -5.021 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.689 -3.992 -4.904 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.564 -2.274 -5.226 1.00 0.00 H new ATOM 407 N HIS A 29 7.315 -4.498 -3.214 1.00 0.00 N ATOM 408 CA HIS A 29 8.660 -4.340 -2.598 1.00 0.00 C ATOM 409 C HIS A 29 8.826 -2.962 -1.936 1.00 0.00 C ATOM 410 O HIS A 29 9.952 -2.493 -1.722 1.00 0.00 O ATOM 411 CB HIS A 29 9.799 -4.572 -3.627 1.00 0.00 C ATOM 412 CG HIS A 29 9.821 -5.933 -4.270 1.00 0.00 C ATOM 413 ND1 HIS A 29 9.742 -6.138 -5.632 1.00 0.00 N ATOM 414 CD2 HIS A 29 9.970 -7.162 -3.718 1.00 0.00 C ATOM 415 CE1 HIS A 29 9.846 -7.444 -5.866 1.00 0.00 C ATOM 416 NE2 HIS A 29 9.985 -8.122 -4.732 1.00 0.00 N ATOM 0 H HIS A 29 6.761 -5.240 -2.787 1.00 0.00 H new ATOM 0 HA HIS A 29 8.735 -5.105 -1.826 1.00 0.00 H new ATOM 0 HB2 HIS A 29 9.716 -3.820 -4.411 1.00 0.00 H new ATOM 0 HB3 HIS A 29 10.755 -4.409 -3.129 1.00 0.00 H new ATOM 0 HD2 HIS A 29 10.062 -7.366 -2.662 1.00 0.00 H new ATOM 0 HE1 HIS A 29 9.821 -7.893 -6.848 1.00 0.00 H new ATOM 0 HE2 HIS A 29 10.082 -9.132 -4.625 1.00 0.00 H new ATOM 424 N LEU A 30 7.727 -2.355 -1.557 1.00 0.00 N ATOM 425 CA LEU A 30 7.741 -1.017 -1.002 1.00 0.00 C ATOM 426 C LEU A 30 7.766 -1.046 0.526 1.00 0.00 C ATOM 427 O LEU A 30 7.772 -2.120 1.138 1.00 0.00 O ATOM 428 CB LEU A 30 6.536 -0.221 -1.508 1.00 0.00 C ATOM 429 CG LEU A 30 6.382 -0.144 -3.033 1.00 0.00 C ATOM 430 CD1 LEU A 30 5.191 0.706 -3.415 1.00 0.00 C ATOM 431 CD2 LEU A 30 7.654 0.371 -3.695 1.00 0.00 C ATOM 0 H LEU A 30 6.798 -2.771 -1.623 1.00 0.00 H new ATOM 0 HA LEU A 30 8.654 -0.523 -1.336 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.631 -0.663 -1.092 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.604 0.794 -1.116 1.00 0.00 H new ATOM 0 HG LEU A 30 6.206 -1.156 -3.398 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.105 0.744 -4.501 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.284 0.272 -2.994 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.325 1.715 -3.026 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.511 0.413 -4.775 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.881 1.369 -3.320 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.481 -0.300 -3.465 1.00 0.00 H new ATOM 443 N ARG A 31 7.783 0.133 1.128 1.00 0.00 N ATOM 444 CA ARG A 31 7.873 0.275 2.572 1.00 0.00 C ATOM 445 C ARG A 31 6.611 -0.201 3.284 1.00 0.00 C ATOM 446 O ARG A 31 6.680 -1.046 4.162 1.00 0.00 O ATOM 447 CB ARG A 31 8.163 1.730 2.958 1.00 0.00 C ATOM 448 CG ARG A 31 8.197 1.968 4.451 1.00 0.00 C ATOM 449 CD ARG A 31 8.372 3.432 4.787 1.00 0.00 C ATOM 450 NE ARG A 31 8.351 3.637 6.227 1.00 0.00 N ATOM 451 CZ ARG A 31 8.906 4.651 6.884 1.00 0.00 C ATOM 452 NH1 ARG A 31 9.682 5.529 6.244 1.00 0.00 N ATOM 453 NH2 ARG A 31 8.729 4.752 8.194 1.00 0.00 N ATOM 0 H ARG A 31 7.735 1.020 0.627 1.00 0.00 H new ATOM 0 HA ARG A 31 8.698 -0.360 2.895 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.121 2.026 2.530 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.403 2.373 2.514 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.273 1.601 4.898 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.013 1.395 4.891 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.315 3.794 4.377 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.578 4.014 4.320 1.00 0.00 H new ATOM 0 HE ARG A 31 7.864 2.936 6.786 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.853 5.425 5.244 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.104 6.304 6.755 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.171 4.056 8.688 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.150 5.526 8.707 1.00 0.00 H new ATOM 467 N SER A 32 5.472 0.375 2.947 1.00 0.00 N ATOM 468 CA SER A 32 4.211 0.044 3.606 1.00 0.00 C ATOM 469 C SER A 32 3.033 0.365 2.687 1.00 0.00 C ATOM 470 O SER A 32 3.224 0.954 1.618 1.00 0.00 O ATOM 471 CB SER A 32 4.086 0.852 4.909 1.00 0.00 C ATOM 472 OG SER A 32 5.179 0.588 5.785 1.00 0.00 O ATOM 0 H SER A 32 5.389 1.081 2.215 1.00 0.00 H new ATOM 0 HA SER A 32 4.199 -1.022 3.834 1.00 0.00 H new ATOM 0 HB2 SER A 32 4.050 1.917 4.678 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.149 0.602 5.407 1.00 0.00 H new ATOM 0 HG SER A 32 5.076 1.115 6.605 1.00 0.00 H new ATOM 478 N GLY A 33 1.842 -0.007 3.093 1.00 0.00 N ATOM 479 CA GLY A 33 0.659 0.286 2.311 1.00 0.00 C ATOM 480 C GLY A 33 -0.433 0.822 3.183 1.00 0.00 C ATOM 481 O GLY A 33 -0.679 0.286 4.258 1.00 0.00 O ATOM 0 H GLY A 33 1.664 -0.513 3.960 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.901 1.012 1.535 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.318 -0.618 1.806 1.00 0.00 H new ATOM 485 N ARG A 34 -1.065 1.880 2.762 1.00 0.00 N ATOM 486 CA ARG A 34 -2.087 2.501 3.559 1.00 0.00 C ATOM 487 C ARG A 34 -3.398 2.541 2.825 1.00 0.00 C ATOM 488 O ARG A 34 -3.442 2.715 1.601 1.00 0.00 O ATOM 489 CB ARG A 34 -1.680 3.914 3.976 1.00 0.00 C ATOM 490 CG ARG A 34 -0.463 3.966 4.876 1.00 0.00 C ATOM 491 CD ARG A 34 -0.173 5.380 5.308 1.00 0.00 C ATOM 492 NE ARG A 34 0.975 5.455 6.215 1.00 0.00 N ATOM 493 CZ ARG A 34 1.162 6.414 7.127 1.00 0.00 C ATOM 494 NH1 ARG A 34 0.296 7.421 7.232 1.00 0.00 N ATOM 495 NH2 ARG A 34 2.215 6.355 7.929 1.00 0.00 N ATOM 0 H ARG A 34 -0.890 2.334 1.866 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.210 1.896 4.457 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.482 4.503 3.080 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.518 4.386 4.489 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.628 3.340 5.753 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.400 3.558 4.351 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.019 5.995 4.429 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.052 5.795 5.801 1.00 0.00 H new ATOM 0 HE ARG A 34 1.682 4.723 6.146 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.515 7.463 6.615 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.444 8.150 7.930 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.875 5.582 7.848 1.00 0.00 H new ATOM 0 HH22 ARG A 34 2.365 7.083 8.628 1.00 0.00 H new ATOM 509 N CYS A 35 -4.451 2.399 3.556 1.00 0.00 N ATOM 510 CA CYS A 35 -5.767 2.428 2.998 1.00 0.00 C ATOM 511 C CYS A 35 -6.415 3.724 3.393 1.00 0.00 C ATOM 512 O CYS A 35 -6.605 4.006 4.572 1.00 0.00 O ATOM 513 CB CYS A 35 -6.563 1.232 3.488 1.00 0.00 C ATOM 514 SG CYS A 35 -5.713 -0.349 3.196 1.00 0.00 S ATOM 0 H CYS A 35 -4.426 2.258 4.566 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.728 2.367 1.910 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.757 1.343 4.555 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.531 1.216 2.988 1.00 0.00 H new ATOM 519 N ARG A 36 -6.696 4.533 2.418 1.00 0.00 N ATOM 520 CA ARG A 36 -7.235 5.846 2.659 1.00 0.00 C ATOM 521 C ARG A 36 -8.761 5.838 2.645 1.00 0.00 C ATOM 522 O ARG A 36 -9.380 4.787 2.445 1.00 0.00 O ATOM 523 CB ARG A 36 -6.668 6.837 1.651 1.00 0.00 C ATOM 524 CG ARG A 36 -5.151 7.023 1.733 1.00 0.00 C ATOM 525 CD ARG A 36 -4.717 7.576 3.078 1.00 0.00 C ATOM 526 NE ARG A 36 -5.308 8.892 3.353 1.00 0.00 N ATOM 527 CZ ARG A 36 -5.202 9.553 4.510 1.00 0.00 C ATOM 528 NH1 ARG A 36 -4.542 9.020 5.535 1.00 0.00 N ATOM 529 NH2 ARG A 36 -5.757 10.748 4.638 1.00 0.00 N ATOM 0 H ARG A 36 -6.560 4.307 1.433 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.933 6.163 3.657 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.927 6.503 0.646 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.149 7.804 1.800 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.659 6.066 1.559 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.825 7.698 0.942 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.004 6.879 3.865 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.630 7.655 3.103 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.840 9.335 2.604 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.112 8.100 5.442 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.466 9.532 6.414 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.264 11.162 3.855 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.678 11.255 5.519 1.00 0.00 H new ATOM 543 N ASP A 37 -9.344 7.017 2.848 1.00 0.00 N ATOM 544 CA ASP A 37 -10.811 7.248 2.944 1.00 0.00 C ATOM 545 C ASP A 37 -11.606 6.608 1.794 1.00 0.00 C ATOM 546 O ASP A 37 -12.712 6.115 1.988 1.00 0.00 O ATOM 547 CB ASP A 37 -11.085 8.756 2.978 1.00 0.00 C ATOM 548 CG ASP A 37 -12.548 9.092 3.156 1.00 0.00 C ATOM 549 OD1 ASP A 37 -13.039 9.046 4.303 1.00 0.00 O ATOM 550 OD2 ASP A 37 -13.213 9.457 2.165 1.00 0.00 O ATOM 0 H ASP A 37 -8.804 7.876 2.956 1.00 0.00 H new ATOM 0 HA ASP A 37 -11.148 6.769 3.863 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -10.514 9.204 3.792 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -10.726 9.205 2.052 1.00 0.00 H new ATOM 555 N ASP A 38 -11.018 6.590 0.617 1.00 0.00 N ATOM 556 CA ASP A 38 -11.650 6.016 -0.593 1.00 0.00 C ATOM 557 C ASP A 38 -11.661 4.501 -0.591 1.00 0.00 C ATOM 558 O ASP A 38 -12.142 3.898 -1.546 1.00 0.00 O ATOM 559 CB ASP A 38 -10.918 6.455 -1.875 1.00 0.00 C ATOM 560 CG ASP A 38 -11.287 7.821 -2.381 1.00 0.00 C ATOM 561 OD1 ASP A 38 -10.737 8.824 -1.887 1.00 0.00 O ATOM 562 OD2 ASP A 38 -12.102 7.907 -3.320 1.00 0.00 O ATOM 0 H ASP A 38 -10.086 6.969 0.452 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.674 6.390 -0.577 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -9.844 6.431 -1.689 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -11.122 5.726 -2.659 1.00 0.00 H new ATOM 567 N PHE A 39 -11.102 3.885 0.459 1.00 0.00 N ATOM 568 CA PHE A 39 -10.909 2.417 0.534 1.00 0.00 C ATOM 569 C PHE A 39 -9.863 1.986 -0.477 1.00 0.00 C ATOM 570 O PHE A 39 -9.710 0.810 -0.763 1.00 0.00 O ATOM 571 CB PHE A 39 -12.216 1.603 0.307 1.00 0.00 C ATOM 572 CG PHE A 39 -13.196 1.582 1.449 1.00 0.00 C ATOM 573 CD1 PHE A 39 -13.281 0.464 2.263 1.00 0.00 C ATOM 574 CD2 PHE A 39 -14.041 2.650 1.696 1.00 0.00 C ATOM 575 CE1 PHE A 39 -14.185 0.409 3.299 1.00 0.00 C ATOM 576 CE2 PHE A 39 -14.948 2.601 2.739 1.00 0.00 C ATOM 577 CZ PHE A 39 -15.019 1.477 3.539 1.00 0.00 C ATOM 0 H PHE A 39 -10.768 4.383 1.284 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.579 2.201 1.550 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.722 2.006 -0.570 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -11.942 0.574 0.073 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -12.628 -0.377 2.082 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -13.992 3.528 1.070 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -14.240 -0.471 3.923 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -15.600 3.441 2.928 1.00 0.00 H new ATOM 0 HZ PHE A 39 -15.729 1.436 4.352 1.00 0.00 H new ATOM 587 N ARG A 40 -9.124 2.939 -0.989 1.00 0.00 N ATOM 588 CA ARG A 40 -8.154 2.651 -2.002 1.00 0.00 C ATOM 589 C ARG A 40 -6.768 2.597 -1.366 1.00 0.00 C ATOM 590 O ARG A 40 -6.525 3.244 -0.327 1.00 0.00 O ATOM 591 CB ARG A 40 -8.230 3.696 -3.130 1.00 0.00 C ATOM 592 CG ARG A 40 -7.472 3.319 -4.395 1.00 0.00 C ATOM 593 CD ARG A 40 -8.023 2.043 -5.007 1.00 0.00 C ATOM 594 NE ARG A 40 -7.300 1.645 -6.207 1.00 0.00 N ATOM 595 CZ ARG A 40 -7.117 0.376 -6.610 1.00 0.00 C ATOM 596 NH1 ARG A 40 -7.661 -0.632 -5.932 1.00 0.00 N ATOM 597 NH2 ARG A 40 -6.434 0.131 -7.727 1.00 0.00 N ATOM 0 H ARG A 40 -9.180 3.920 -0.717 1.00 0.00 H new ATOM 0 HA ARG A 40 -8.363 1.680 -2.452 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -9.277 3.861 -3.385 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.840 4.643 -2.757 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.540 4.131 -5.119 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.415 3.187 -4.163 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.972 1.239 -4.272 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -9.076 2.186 -5.251 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.903 2.385 -6.785 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.221 -0.444 -5.101 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.518 -1.593 -6.244 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.053 0.905 -8.272 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -6.292 -0.830 -8.038 1.00 0.00 H new ATOM 611 N CYS A 41 -5.886 1.849 -1.974 1.00 0.00 N ATOM 612 CA CYS A 41 -4.566 1.616 -1.448 1.00 0.00 C ATOM 613 C CYS A 41 -3.532 2.581 -1.964 1.00 0.00 C ATOM 614 O CYS A 41 -3.242 2.640 -3.168 1.00 0.00 O ATOM 615 CB CYS A 41 -4.129 0.182 -1.697 1.00 0.00 C ATOM 616 SG CYS A 41 -4.886 -1.008 -0.576 1.00 0.00 S ATOM 0 H CYS A 41 -6.066 1.378 -2.861 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.637 1.789 -0.374 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.375 -0.091 -2.723 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -3.045 0.120 -1.602 1.00 0.00 H new ATOM 621 N TRP A 42 -2.997 3.328 -1.052 1.00 0.00 N ATOM 622 CA TRP A 42 -1.923 4.231 -1.294 1.00 0.00 C ATOM 623 C TRP A 42 -0.685 3.661 -0.631 1.00 0.00 C ATOM 624 O TRP A 42 -0.580 3.628 0.601 1.00 0.00 O ATOM 625 CB TRP A 42 -2.234 5.620 -0.727 1.00 0.00 C ATOM 626 CG TRP A 42 -2.733 6.637 -1.726 1.00 0.00 C ATOM 627 CD1 TRP A 42 -1.961 7.469 -2.487 1.00 0.00 C ATOM 628 CD2 TRP A 42 -4.097 6.962 -2.053 1.00 0.00 C ATOM 629 NE1 TRP A 42 -2.747 8.282 -3.257 1.00 0.00 N ATOM 630 CE2 TRP A 42 -4.058 7.995 -3.016 1.00 0.00 C ATOM 631 CE3 TRP A 42 -5.340 6.484 -1.639 1.00 0.00 C ATOM 632 CZ2 TRP A 42 -5.211 8.555 -3.558 1.00 0.00 C ATOM 633 CZ3 TRP A 42 -6.486 7.043 -2.180 1.00 0.00 C ATOM 634 CH2 TRP A 42 -6.413 8.068 -3.129 1.00 0.00 C ATOM 0 H TRP A 42 -3.310 3.324 -0.081 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.769 4.345 -2.367 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -2.981 5.513 0.059 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.332 6.011 -0.257 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.881 7.483 -2.481 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.407 8.990 -3.908 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.408 5.691 -0.909 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -5.157 9.346 -4.291 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -7.453 6.681 -1.863 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -7.326 8.483 -3.531 1.00 0.00 H new ATOM 645 N CYS A 43 0.215 3.182 -1.422 1.00 0.00 N ATOM 646 CA CYS A 43 1.420 2.591 -0.929 1.00 0.00 C ATOM 647 C CYS A 43 2.386 3.680 -0.538 1.00 0.00 C ATOM 648 O CYS A 43 2.492 4.699 -1.214 1.00 0.00 O ATOM 649 CB CYS A 43 2.059 1.683 -1.979 1.00 0.00 C ATOM 650 SG CYS A 43 1.014 0.303 -2.562 1.00 0.00 S ATOM 0 H CYS A 43 0.137 3.188 -2.439 1.00 0.00 H new ATOM 0 HA CYS A 43 1.176 1.981 -0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.340 2.292 -2.838 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.979 1.270 -1.566 1.00 0.00 H new ATOM 655 N THR A 44 3.059 3.484 0.539 1.00 0.00 N ATOM 656 CA THR A 44 4.011 4.422 1.005 1.00 0.00 C ATOM 657 C THR A 44 5.390 3.819 0.830 1.00 0.00 C ATOM 658 O THR A 44 5.679 2.743 1.366 1.00 0.00 O ATOM 659 CB THR A 44 3.753 4.749 2.485 1.00 0.00 C ATOM 660 OG1 THR A 44 2.389 5.194 2.629 1.00 0.00 O ATOM 661 CG2 THR A 44 4.700 5.837 2.985 1.00 0.00 C ATOM 0 H THR A 44 2.961 2.657 1.127 1.00 0.00 H new ATOM 0 HA THR A 44 3.935 5.350 0.438 1.00 0.00 H new ATOM 0 HB THR A 44 3.928 3.852 3.079 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.211 5.404 3.569 1.00 0.00 H new ATOM 0 HG21 THR A 44 4.493 6.046 4.035 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.731 5.499 2.879 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.554 6.744 2.399 1.00 0.00 H new ATOM 669 N LYS A 45 6.200 4.452 0.045 1.00 0.00 N ATOM 670 CA LYS A 45 7.536 3.989 -0.171 1.00 0.00 C ATOM 671 C LYS A 45 8.480 5.124 0.147 1.00 0.00 C ATOM 672 O LYS A 45 8.028 6.256 0.399 1.00 0.00 O ATOM 673 CB LYS A 45 7.714 3.465 -1.616 1.00 0.00 C ATOM 674 CG LYS A 45 7.663 4.521 -2.705 1.00 0.00 C ATOM 675 CD LYS A 45 7.616 3.903 -4.095 1.00 0.00 C ATOM 676 CE LYS A 45 7.839 4.933 -5.196 1.00 0.00 C ATOM 677 NZ LYS A 45 6.942 6.101 -5.083 1.00 0.00 N ATOM 0 H LYS A 45 5.957 5.302 -0.464 1.00 0.00 H new ATOM 0 HA LYS A 45 7.758 3.146 0.484 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.671 2.947 -1.681 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.938 2.726 -1.814 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.786 5.151 -2.558 1.00 0.00 H new ATOM 0 HG3 LYS A 45 8.537 5.167 -2.625 1.00 0.00 H new ATOM 0 HD2 LYS A 45 8.376 3.125 -4.170 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.650 3.420 -4.243 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.874 5.272 -5.164 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.689 4.459 -6.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.861 6.567 -6.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.001 5.787 -4.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.331 6.772 -4.390 1.00 0.00 H new ATOM 691 N ASN A 46 9.743 4.856 0.184 1.00 0.00 N ATOM 692 CA ASN A 46 10.692 5.890 0.475 1.00 0.00 C ATOM 693 C ASN A 46 11.265 6.444 -0.802 1.00 0.00 C ATOM 694 O ASN A 46 11.861 5.720 -1.598 1.00 0.00 O ATOM 695 CB ASN A 46 11.820 5.422 1.415 1.00 0.00 C ATOM 696 CG ASN A 46 11.324 4.919 2.766 1.00 0.00 C ATOM 697 OD1 ASN A 46 11.067 5.706 3.693 1.00 0.00 O ATOM 698 ND2 ASN A 46 11.224 3.623 2.914 1.00 0.00 N ATOM 0 H ASN A 46 10.146 3.934 0.018 1.00 0.00 H new ATOM 0 HA ASN A 46 10.153 6.676 1.003 1.00 0.00 H new ATOM 0 HB2 ASN A 46 12.382 4.627 0.925 1.00 0.00 H new ATOM 0 HB3 ASN A 46 12.512 6.248 1.577 1.00 0.00 H new ATOM 0 HD21 ASN A 46 10.928 3.233 3.809 1.00 0.00 H new ATOM 0 HD22 ASN A 46 11.442 3.002 2.134 1.00 0.00 H new ATOM 705 N CYS A 47 11.032 7.689 -1.010 1.00 0.00 N ATOM 706 CA CYS A 47 11.550 8.416 -2.128 1.00 0.00 C ATOM 707 C CYS A 47 12.637 9.340 -1.619 1.00 0.00 C ATOM 708 O CYS A 47 13.814 8.951 -1.666 1.00 0.00 O ATOM 709 CB CYS A 47 10.439 9.209 -2.843 1.00 0.00 C ATOM 710 SG CYS A 47 9.236 8.182 -3.773 1.00 0.00 S ATOM 711 OXT CYS A 47 12.324 10.425 -1.083 1.00 0.00 O ATOM 0 H CYS A 47 10.456 8.256 -0.388 1.00 0.00 H new ATOM 0 HA CYS A 47 11.961 7.723 -2.862 1.00 0.00 H new ATOM 0 HB2 CYS A 47 9.897 9.796 -2.102 1.00 0.00 H new ATOM 0 HB3 CYS A 47 10.902 9.915 -3.533 1.00 0.00 H new