USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 265 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 20 CYS SG : rot 68:sc= -12.9! USER MOD Set 1.2: A 39 CYS SG : rot 141:sc= -49.6! USER MOD Set 1.3: A 49 THR OG1 : rot 164:sc= 1.29 USER MOD Single : A 1 GLU N :NH3+ 171:sc= -3.14! (180deg=-3.51!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN :FLIP amide:sc= -1.72 F(o=-3.3!,f=-1.7) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0763) USER MOD Single : A 18 THR OG1 : rot -130:sc= -2.72! USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 154:sc=-0.000842 (180deg=-0.964) USER MOD Single : A 31 TYR OH : rot 132:sc= -3.42! USER MOD Single : A 33 ASN :FLIP amide:sc= -9.74! C(o=-15!,f=-9.7!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 ASN :FLIP amide:sc= -19.3! C(o=-29!,f=-19!) USER MOD Single : A 44 HIS : no HE2:sc= -44.8! C(o=-45!,f=-49!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 10.883 -4.625 2.532 1.00 0.00 N ATOM 2 CA GLU A 1 10.681 -3.212 2.266 1.00 0.00 C ATOM 3 C GLU A 1 11.685 -2.719 1.222 1.00 0.00 C ATOM 4 O GLU A 1 12.452 -1.793 1.480 1.00 0.00 O ATOM 5 CB GLU A 1 10.783 -2.391 3.554 1.00 0.00 C ATOM 6 CG GLU A 1 12.203 -2.437 4.122 1.00 0.00 C ATOM 7 CD GLU A 1 12.236 -3.181 5.458 1.00 0.00 C ATOM 8 OE1 GLU A 1 11.360 -2.966 6.309 1.00 0.00 O ATOM 9 OE2 GLU A 1 13.214 -4.011 5.596 1.00 0.00 O ATOM 0 H1 GLU A 1 10.303 -4.911 3.346 1.00 0.00 H new ATOM 0 H2 GLU A 1 10.605 -5.179 1.697 1.00 0.00 H new ATOM 0 H3 GLU A 1 11.886 -4.798 2.744 1.00 0.00 H new ATOM 0 HA GLU A 1 9.676 -3.078 1.867 1.00 0.00 H new ATOM 0 HB2 GLU A 1 10.501 -1.357 3.354 1.00 0.00 H new ATOM 0 HB3 GLU A 1 10.080 -2.776 4.292 1.00 0.00 H new ATOM 0 HG2 GLU A 1 12.867 -2.929 3.411 1.00 0.00 H new ATOM 0 HG3 GLU A 1 12.577 -1.422 4.258 1.00 0.00 H new ATOM 15 N CYS A 2 11.648 -3.361 0.062 1.00 0.00 N ATOM 16 CA CYS A 2 12.543 -3.000 -1.022 1.00 0.00 C ATOM 17 C CYS A 2 12.590 -4.164 -2.014 1.00 0.00 C ATOM 18 O CYS A 2 12.837 -3.962 -3.202 1.00 0.00 O ATOM 19 CB CYS A 2 13.937 -2.635 -0.506 1.00 0.00 C ATOM 20 SG CYS A 2 14.288 -0.839 -0.448 1.00 0.00 S ATOM 0 H CYS A 2 11.011 -4.129 -0.149 1.00 0.00 H new ATOM 0 HA CYS A 2 12.168 -2.109 -1.525 1.00 0.00 H new ATOM 0 HB2 CYS A 2 14.058 -3.047 0.496 1.00 0.00 H new ATOM 0 HB3 CYS A 2 14.681 -3.116 -1.140 1.00 0.00 H new ATOM 24 N GLU A 3 12.347 -5.357 -1.491 1.00 0.00 N ATOM 25 CA GLU A 3 12.358 -6.552 -2.316 1.00 0.00 C ATOM 26 C GLU A 3 11.554 -7.668 -1.644 1.00 0.00 C ATOM 27 O GLU A 3 12.106 -8.711 -1.294 1.00 0.00 O ATOM 28 CB GLU A 3 13.789 -7.007 -2.605 1.00 0.00 C ATOM 29 CG GLU A 3 13.821 -8.032 -3.741 1.00 0.00 C ATOM 30 CD GLU A 3 13.764 -7.341 -5.105 1.00 0.00 C ATOM 31 OE1 GLU A 3 14.718 -6.650 -5.491 1.00 0.00 O ATOM 32 OE2 GLU A 3 12.678 -7.542 -5.773 1.00 0.00 O ATOM 0 H GLU A 3 12.141 -5.521 -0.506 1.00 0.00 H new ATOM 0 HA GLU A 3 11.888 -6.314 -3.270 1.00 0.00 H new ATOM 0 HB2 GLU A 3 14.401 -6.145 -2.871 1.00 0.00 H new ATOM 0 HB3 GLU A 3 14.224 -7.442 -1.706 1.00 0.00 H new ATOM 0 HG2 GLU A 3 14.729 -8.630 -3.670 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.979 -8.717 -3.641 1.00 0.00 H new ATOM 38 N SER A 4 10.264 -7.411 -1.484 1.00 0.00 N ATOM 39 CA SER A 4 9.379 -8.380 -0.861 1.00 0.00 C ATOM 40 C SER A 4 9.116 -7.988 0.594 1.00 0.00 C ATOM 41 O SER A 4 9.325 -8.790 1.504 1.00 0.00 O ATOM 42 CB SER A 4 9.969 -9.790 -0.933 1.00 0.00 C ATOM 43 OG SER A 4 8.970 -10.795 -0.779 1.00 0.00 O ATOM 0 H SER A 4 9.810 -6.545 -1.775 1.00 0.00 H new ATOM 0 HA SER A 4 8.435 -8.382 -1.406 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.473 -9.924 -1.890 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.724 -9.907 -0.156 1.00 0.00 H new ATOM 0 HG SER A 4 9.386 -11.681 -0.832 1.00 0.00 H new ATOM 48 N GLY A 5 8.661 -6.757 0.768 1.00 0.00 N ATOM 49 CA GLY A 5 8.367 -6.249 2.098 1.00 0.00 C ATOM 50 C GLY A 5 7.583 -4.937 2.023 1.00 0.00 C ATOM 51 O GLY A 5 7.874 -4.082 1.188 1.00 0.00 O ATOM 0 H GLY A 5 8.488 -6.096 0.011 1.00 0.00 H new ATOM 0 HA2 GLY A 5 7.792 -6.989 2.655 1.00 0.00 H new ATOM 0 HA3 GLY A 5 9.297 -6.090 2.644 1.00 0.00 H new ATOM 55 N PRO A 6 6.577 -4.816 2.931 1.00 0.00 N ATOM 56 CA PRO A 6 5.749 -3.623 2.975 1.00 0.00 C ATOM 57 C PRO A 6 6.506 -2.453 3.606 1.00 0.00 C ATOM 58 O PRO A 6 7.515 -2.654 4.282 1.00 0.00 O ATOM 59 CB PRO A 6 4.517 -4.029 3.766 1.00 0.00 C ATOM 60 CG PRO A 6 4.906 -5.286 4.529 1.00 0.00 C ATOM 61 CD PRO A 6 6.204 -5.808 3.934 1.00 0.00 C ATOM 0 HA PRO A 6 5.470 -3.268 1.983 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.213 -3.236 4.449 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.673 -4.220 3.103 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.033 -5.065 5.589 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.121 -6.038 4.452 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.976 -5.910 4.696 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.067 -6.792 3.486 1.00 0.00 H new ATOM 66 N CYS A 7 5.991 -1.256 3.364 1.00 0.00 N ATOM 67 CA CYS A 7 6.606 -0.055 3.901 1.00 0.00 C ATOM 68 C CYS A 7 7.749 0.356 2.971 1.00 0.00 C ATOM 69 O CYS A 7 8.866 0.599 3.425 1.00 0.00 O ATOM 70 CB CYS A 7 7.085 -0.258 5.340 1.00 0.00 C ATOM 71 SG CYS A 7 6.078 0.591 6.611 1.00 0.00 S ATOM 0 H CYS A 7 5.155 -1.093 2.803 1.00 0.00 H new ATOM 0 HA CYS A 7 5.868 0.746 3.944 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.094 -1.326 5.558 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.114 0.092 5.418 1.00 0.00 H new ATOM 75 N CYS A 8 7.431 0.421 1.687 1.00 0.00 N ATOM 76 CA CYS A 8 8.418 0.798 0.689 1.00 0.00 C ATOM 77 C CYS A 8 7.766 0.702 -0.692 1.00 0.00 C ATOM 78 O CYS A 8 8.163 -0.123 -1.514 1.00 0.00 O ATOM 79 CB CYS A 8 9.679 -0.064 0.787 1.00 0.00 C ATOM 80 SG CYS A 8 9.833 -1.347 -0.509 1.00 0.00 S ATOM 0 H CYS A 8 6.503 0.219 1.314 1.00 0.00 H new ATOM 0 HA CYS A 8 8.744 1.823 0.865 1.00 0.00 H new ATOM 0 HB2 CYS A 8 10.552 0.587 0.740 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.696 -0.549 1.763 1.00 0.00 H new ATOM 84 N ARG A 9 6.777 1.557 -0.905 1.00 0.00 N ATOM 85 CA ARG A 9 6.067 1.579 -2.172 1.00 0.00 C ATOM 86 C ARG A 9 6.866 0.833 -3.242 1.00 0.00 C ATOM 87 O ARG A 9 6.329 -0.029 -3.935 1.00 0.00 O ATOM 88 CB ARG A 9 5.817 3.015 -2.639 1.00 0.00 C ATOM 89 CG ARG A 9 6.916 3.953 -2.137 1.00 0.00 C ATOM 90 CD ARG A 9 6.321 5.257 -1.602 1.00 0.00 C ATOM 91 NE ARG A 9 7.195 5.816 -0.547 1.00 0.00 N ATOM 92 CZ ARG A 9 7.717 7.061 -0.578 1.00 0.00 C ATOM 93 NH1 ARG A 9 7.456 7.888 -1.613 1.00 0.00 N ATOM 94 NH2 ARG A 9 8.486 7.458 0.419 1.00 0.00 N ATOM 0 H ARG A 9 6.451 2.240 -0.221 1.00 0.00 H new ATOM 0 HA ARG A 9 5.107 1.086 -2.022 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.777 3.045 -3.728 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.848 3.356 -2.275 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.488 3.461 -1.351 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.611 4.172 -2.948 1.00 0.00 H new ATOM 0 HD2 ARG A 9 6.211 5.976 -2.414 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.324 5.074 -1.201 1.00 0.00 H new ATOM 0 HE ARG A 9 7.417 5.224 0.253 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.861 7.574 -2.379 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.854 8.827 -1.629 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.678 6.827 1.197 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.888 8.395 0.411 1.00 0.00 H new ATOM 104 N ASN A 10 8.137 1.194 -3.343 1.00 0.00 N ATOM 105 CA ASN A 10 9.016 0.570 -4.318 1.00 0.00 C ATOM 106 C ASN A 10 10.327 0.171 -3.634 1.00 0.00 C ATOM 107 O ASN A 10 10.847 -0.918 -3.870 1.00 0.00 O ATOM 108 CB ASN A 10 9.353 1.536 -5.455 1.00 0.00 C ATOM 109 CG ASN A 10 10.178 2.718 -4.945 1.00 0.00 C ATOM 110 OD1 ASN A 10 9.451 3.701 -4.422 1.00 0.00 O flip ATOM 111 ND2 ASN A 10 11.396 2.737 -5.020 1.00 0.00 N flip ATOM 0 H ASN A 10 8.579 1.910 -2.766 1.00 0.00 H new ATOM 0 HA ASN A 10 8.503 -0.301 -4.725 1.00 0.00 H new ATOM 0 HB2 ASN A 10 9.908 1.009 -6.232 1.00 0.00 H new ATOM 0 HB3 ASN A 10 8.433 1.901 -5.912 1.00 0.00 H new ATOM 0 HD21 ASN A 10 11.894 1.949 -5.434 1.00 0.00 H new ATOM 0 HD22 ASN A 10 11.916 3.541 -4.669 1.00 0.00 H new ATOM 117 N CYS A 11 10.821 1.075 -2.801 1.00 0.00 N ATOM 118 CA CYS A 11 12.060 0.831 -2.081 1.00 0.00 C ATOM 119 C CYS A 11 12.386 2.073 -1.251 1.00 0.00 C ATOM 120 O CYS A 11 13.531 2.520 -1.220 1.00 0.00 O ATOM 121 CB CYS A 11 13.202 0.463 -3.030 1.00 0.00 C ATOM 122 SG CYS A 11 14.700 -0.193 -2.210 1.00 0.00 S ATOM 0 H CYS A 11 10.386 1.977 -2.608 1.00 0.00 H new ATOM 0 HA CYS A 11 11.936 -0.025 -1.418 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.840 -0.279 -3.741 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.477 1.347 -3.605 1.00 0.00 H new ATOM 126 N LYS A 12 11.358 2.597 -0.599 1.00 0.00 N ATOM 127 CA LYS A 12 11.521 3.780 0.229 1.00 0.00 C ATOM 128 C LYS A 12 10.255 3.991 1.064 1.00 0.00 C ATOM 129 O LYS A 12 9.421 4.831 0.730 1.00 0.00 O ATOM 130 CB LYS A 12 11.900 4.987 -0.630 1.00 0.00 C ATOM 131 CG LYS A 12 10.962 5.122 -1.831 1.00 0.00 C ATOM 132 CD LYS A 12 11.167 6.462 -2.539 1.00 0.00 C ATOM 133 CE LYS A 12 12.403 6.423 -3.440 1.00 0.00 C ATOM 134 NZ LYS A 12 12.757 7.787 -3.894 1.00 0.00 N ATOM 0 H LYS A 12 10.409 2.224 -0.627 1.00 0.00 H new ATOM 0 HA LYS A 12 12.346 3.645 0.929 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.858 5.894 -0.027 1.00 0.00 H new ATOM 0 HB3 LYS A 12 12.928 4.882 -0.977 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.142 4.306 -2.531 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.927 5.036 -1.500 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.286 6.701 -3.135 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.277 7.255 -1.799 1.00 0.00 H new ATOM 0 HE2 LYS A 12 13.241 5.985 -2.899 1.00 0.00 H new ATOM 0 HE3 LYS A 12 12.212 5.784 -4.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 13.598 7.742 -4.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 11.962 8.192 -4.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.960 8.386 -3.068 1.00 0.00 H new ATOM 143 N PHE A 13 10.154 3.214 2.132 1.00 0.00 N ATOM 144 CA PHE A 13 9.005 3.306 3.017 1.00 0.00 C ATOM 145 C PHE A 13 8.261 4.627 2.814 1.00 0.00 C ATOM 146 O PHE A 13 8.875 5.693 2.791 1.00 0.00 O ATOM 147 CB PHE A 13 9.537 3.249 4.449 1.00 0.00 C ATOM 148 CG PHE A 13 8.508 3.641 5.512 1.00 0.00 C ATOM 149 CD1 PHE A 13 7.212 3.252 5.379 1.00 0.00 C ATOM 150 CD2 PHE A 13 8.890 4.377 6.590 1.00 0.00 C ATOM 151 CE1 PHE A 13 6.257 3.616 6.365 1.00 0.00 C ATOM 152 CE2 PHE A 13 7.935 4.741 7.575 1.00 0.00 C ATOM 153 CZ PHE A 13 6.638 4.352 7.442 1.00 0.00 C ATOM 0 H PHE A 13 10.848 2.518 2.405 1.00 0.00 H new ATOM 0 HA PHE A 13 8.310 2.493 2.809 1.00 0.00 H new ATOM 0 HB2 PHE A 13 9.889 2.238 4.655 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.399 3.910 4.532 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.909 2.666 4.524 1.00 0.00 H new ATOM 0 HD2 PHE A 13 9.920 4.684 6.697 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.227 3.308 6.259 1.00 0.00 H new ATOM 0 HE2 PHE A 13 8.238 5.327 8.430 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.912 4.628 8.192 1.00 0.00 H new ATOM 162 N LEU A 14 6.947 4.515 2.673 1.00 0.00 N ATOM 163 CA LEU A 14 6.114 5.688 2.473 1.00 0.00 C ATOM 164 C LEU A 14 5.828 6.343 3.826 1.00 0.00 C ATOM 165 O LEU A 14 6.734 6.875 4.466 1.00 0.00 O ATOM 166 CB LEU A 14 4.852 5.321 1.689 1.00 0.00 C ATOM 167 CG LEU A 14 4.272 3.933 1.964 1.00 0.00 C ATOM 168 CD1 LEU A 14 4.973 2.868 1.117 1.00 0.00 C ATOM 169 CD2 LEU A 14 4.323 3.602 3.457 1.00 0.00 C ATOM 0 H LEU A 14 6.440 3.630 2.693 1.00 0.00 H new ATOM 0 HA LEU A 14 6.636 6.427 1.865 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.084 6.063 1.907 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.075 5.396 0.625 1.00 0.00 H new ATOM 0 HG LEU A 14 3.222 3.938 1.671 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.542 1.890 1.332 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.841 3.099 0.060 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.037 2.856 1.355 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.904 2.610 3.624 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.358 3.622 3.799 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.743 4.339 4.013 1.00 0.00 H new ATOM 180 N LYS A 15 4.566 6.280 4.223 1.00 0.00 N ATOM 181 CA LYS A 15 4.149 6.859 5.488 1.00 0.00 C ATOM 182 C LYS A 15 2.914 6.117 6.003 1.00 0.00 C ATOM 183 O LYS A 15 1.895 6.735 6.305 1.00 0.00 O ATOM 184 CB LYS A 15 3.943 8.369 5.345 1.00 0.00 C ATOM 185 CG LYS A 15 2.824 8.677 4.349 1.00 0.00 C ATOM 186 CD LYS A 15 2.940 10.109 3.820 1.00 0.00 C ATOM 187 CE LYS A 15 2.062 10.310 2.583 1.00 0.00 C ATOM 188 NZ LYS A 15 2.689 9.684 1.397 1.00 0.00 N ATOM 0 H LYS A 15 3.818 5.836 3.690 1.00 0.00 H new ATOM 0 HA LYS A 15 4.931 6.736 6.238 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.699 8.800 6.316 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.870 8.836 5.012 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.868 7.974 3.518 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.856 8.541 4.831 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.645 10.813 4.598 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.979 10.326 3.572 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.077 9.875 2.754 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.913 11.375 2.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.206 10.010 0.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.693 9.952 1.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.609 8.649 1.468 1.00 0.00 H new ATOM 197 N GLU A 16 3.046 4.802 6.086 1.00 0.00 N ATOM 198 CA GLU A 16 1.953 3.968 6.559 1.00 0.00 C ATOM 199 C GLU A 16 0.608 4.592 6.183 1.00 0.00 C ATOM 200 O GLU A 16 0.051 5.380 6.946 1.00 0.00 O ATOM 201 CB GLU A 16 2.051 3.743 8.069 1.00 0.00 C ATOM 202 CG GLU A 16 3.148 2.731 8.404 1.00 0.00 C ATOM 203 CD GLU A 16 3.246 2.507 9.914 1.00 0.00 C ATOM 204 OE1 GLU A 16 4.329 2.669 10.495 1.00 0.00 O ATOM 205 OE2 GLU A 16 2.145 2.154 10.485 1.00 0.00 O ATOM 0 H GLU A 16 3.893 4.293 5.834 1.00 0.00 H new ATOM 0 HA GLU A 16 2.027 2.995 6.074 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.260 4.689 8.568 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.094 3.386 8.450 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.939 1.785 7.905 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.105 3.087 8.023 1.00 0.00 H new ATOM 211 N GLY A 17 0.126 4.218 5.007 1.00 0.00 N ATOM 212 CA GLY A 17 -1.142 4.732 4.521 1.00 0.00 C ATOM 213 C GLY A 17 -1.062 5.069 3.030 1.00 0.00 C ATOM 214 O GLY A 17 -1.237 6.224 2.642 1.00 0.00 O ATOM 0 H GLY A 17 0.591 3.565 4.377 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.926 3.994 4.689 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.417 5.623 5.085 1.00 0.00 H new ATOM 218 N THR A 18 -0.797 4.042 2.236 1.00 0.00 N ATOM 219 CA THR A 18 -0.691 4.216 0.798 1.00 0.00 C ATOM 220 C THR A 18 -1.290 3.010 0.070 1.00 0.00 C ATOM 221 O THR A 18 -0.562 2.200 -0.500 1.00 0.00 O ATOM 222 CB THR A 18 0.780 4.461 0.458 1.00 0.00 C ATOM 223 OG1 THR A 18 1.378 4.778 1.713 1.00 0.00 O ATOM 224 CG2 THR A 18 0.984 5.724 -0.380 1.00 0.00 C ATOM 0 H THR A 18 -0.653 3.086 2.562 1.00 0.00 H new ATOM 0 HA THR A 18 -1.265 5.079 0.461 1.00 0.00 H new ATOM 0 HB THR A 18 1.177 3.600 -0.080 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.904 5.600 1.626 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.045 5.851 -0.594 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.434 5.632 -1.316 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.618 6.590 0.172 1.00 0.00 H new ATOM 232 N ILE A 19 -2.613 2.930 0.113 1.00 0.00 N ATOM 233 CA ILE A 19 -3.317 1.838 -0.536 1.00 0.00 C ATOM 234 C ILE A 19 -2.711 1.595 -1.919 1.00 0.00 C ATOM 235 O ILE A 19 -2.157 2.510 -2.528 1.00 0.00 O ATOM 236 CB ILE A 19 -4.821 2.113 -0.564 1.00 0.00 C ATOM 237 CG1 ILE A 19 -5.496 1.357 -1.710 1.00 0.00 C ATOM 238 CG2 ILE A 19 -5.104 3.615 -0.623 1.00 0.00 C ATOM 239 CD1 ILE A 19 -5.760 2.285 -2.898 1.00 0.00 C ATOM 0 H ILE A 19 -3.214 3.604 0.587 1.00 0.00 H new ATOM 0 HA ILE A 19 -3.195 0.916 0.032 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.253 1.741 0.365 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.864 0.527 -2.026 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.436 0.927 -1.363 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.181 3.782 -0.642 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.677 4.100 0.255 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.656 4.035 -1.524 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.240 1.723 -3.699 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.412 3.100 -2.585 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -4.816 2.694 -3.257 1.00 0.00 H new ATOM 250 N CYS A 20 -2.835 0.357 -2.376 1.00 0.00 N ATOM 251 CA CYS A 20 -2.306 -0.016 -3.676 1.00 0.00 C ATOM 252 C CYS A 20 -3.295 0.446 -4.749 1.00 0.00 C ATOM 253 O CYS A 20 -2.922 1.166 -5.673 1.00 0.00 O ATOM 254 CB CYS A 20 -2.031 -1.519 -3.764 1.00 0.00 C ATOM 255 SG CYS A 20 -1.092 -2.042 -5.245 1.00 0.00 S ATOM 0 H CYS A 20 -3.294 -0.400 -1.869 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.345 0.474 -3.834 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.480 -1.826 -2.875 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.983 -2.050 -3.748 1.00 0.00 H new ATOM 0 HG CYS A 20 0.125 -1.590 -5.169 1.00 0.00 H new ATOM 259 N LYS A 21 -4.537 0.010 -4.589 1.00 0.00 N ATOM 260 CA LYS A 21 -5.582 0.370 -5.532 1.00 0.00 C ATOM 261 C LYS A 21 -6.820 0.836 -4.762 1.00 0.00 C ATOM 262 O LYS A 21 -7.026 0.442 -3.614 1.00 0.00 O ATOM 263 CB LYS A 21 -5.857 -0.787 -6.494 1.00 0.00 C ATOM 264 CG LYS A 21 -4.648 -1.051 -7.393 1.00 0.00 C ATOM 265 CD LYS A 21 -4.529 0.016 -8.483 1.00 0.00 C ATOM 266 CE LYS A 21 -3.090 0.126 -8.989 1.00 0.00 C ATOM 267 NZ LYS A 21 -3.015 1.051 -10.142 1.00 0.00 N ATOM 0 H LYS A 21 -4.842 -0.588 -3.821 1.00 0.00 H new ATOM 0 HA LYS A 21 -5.261 1.204 -6.156 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -6.097 -1.687 -5.927 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.727 -0.555 -7.108 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.739 -1.064 -6.791 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.740 -2.035 -7.852 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.192 -0.231 -9.312 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.855 0.979 -8.091 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.443 0.482 -8.187 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.725 -0.859 -9.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.031 1.114 -10.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.617 0.696 -10.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.344 1.994 -9.852 1.00 0.00 H new ATOM 276 N ARG A 22 -7.610 1.669 -5.422 1.00 0.00 N ATOM 277 CA ARG A 22 -8.821 2.194 -4.814 1.00 0.00 C ATOM 278 C ARG A 22 -9.995 1.246 -5.069 1.00 0.00 C ATOM 279 O ARG A 22 -10.588 1.263 -6.146 1.00 0.00 O ATOM 280 CB ARG A 22 -9.162 3.578 -5.369 1.00 0.00 C ATOM 281 CG ARG A 22 -10.676 3.782 -5.442 1.00 0.00 C ATOM 282 CD ARG A 22 -11.257 4.072 -4.056 1.00 0.00 C ATOM 283 NE ARG A 22 -10.336 4.942 -3.293 1.00 0.00 N ATOM 284 CZ ARG A 22 -10.396 6.290 -3.289 1.00 0.00 C ATOM 285 NH1 ARG A 22 -11.335 6.936 -4.010 1.00 0.00 N ATOM 286 NH2 ARG A 22 -9.519 6.968 -2.570 1.00 0.00 N ATOM 0 H ARG A 22 -7.435 1.994 -6.373 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.644 2.280 -3.742 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.718 4.347 -4.737 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -8.728 3.692 -6.362 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -10.903 4.608 -6.116 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.147 2.892 -5.859 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -12.229 4.555 -4.154 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -11.418 3.138 -3.517 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.609 4.495 -2.734 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.007 6.405 -4.564 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.373 7.955 -4.001 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.811 6.472 -2.029 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.550 7.987 -2.556 1.00 0.00 H new ATOM 296 N ALA A 23 -10.296 0.443 -4.059 1.00 0.00 N ATOM 297 CA ALA A 23 -11.389 -0.509 -4.159 1.00 0.00 C ATOM 298 C ALA A 23 -12.708 0.199 -3.843 1.00 0.00 C ATOM 299 O ALA A 23 -13.147 1.068 -4.596 1.00 0.00 O ATOM 300 CB ALA A 23 -11.124 -1.692 -3.226 1.00 0.00 C ATOM 0 H ALA A 23 -9.802 0.432 -3.167 1.00 0.00 H new ATOM 0 HA ALA A 23 -11.462 -0.904 -5.172 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.944 -2.406 -3.301 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -10.192 -2.179 -3.512 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -11.047 -1.335 -2.199 1.00 0.00 H new ATOM 306 N ARG A 24 -13.303 -0.198 -2.729 1.00 0.00 N ATOM 307 CA ARG A 24 -14.564 0.388 -2.303 1.00 0.00 C ATOM 308 C ARG A 24 -14.482 1.915 -2.354 1.00 0.00 C ATOM 309 O ARG A 24 -15.304 2.564 -3.001 1.00 0.00 O ATOM 310 CB ARG A 24 -14.923 -0.050 -0.883 1.00 0.00 C ATOM 311 CG ARG A 24 -13.759 0.200 0.079 1.00 0.00 C ATOM 312 CD ARG A 24 -13.995 1.463 0.909 1.00 0.00 C ATOM 313 NE ARG A 24 -12.718 1.931 1.492 1.00 0.00 N ATOM 314 CZ ARG A 24 -12.578 2.357 2.765 1.00 0.00 C ATOM 315 NH1 ARG A 24 -13.637 2.377 3.601 1.00 0.00 N ATOM 316 NH2 ARG A 24 -11.389 2.753 3.180 1.00 0.00 N ATOM 0 H ARG A 24 -12.936 -0.919 -2.107 1.00 0.00 H new ATOM 0 HA ARG A 24 -15.340 0.039 -2.985 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.804 0.494 -0.543 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -15.181 -1.109 -0.880 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.639 -0.657 0.741 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.831 0.299 -0.485 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.426 2.244 0.283 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.713 1.258 1.703 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.892 1.932 0.894 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.552 2.069 3.272 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.522 2.700 4.562 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.594 2.734 2.542 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.266 3.078 4.139 1.00 0.00 H new ATOM 326 N GLY A 25 -13.484 2.447 -1.662 1.00 0.00 N ATOM 327 CA GLY A 25 -13.285 3.885 -1.620 1.00 0.00 C ATOM 328 C GLY A 25 -12.262 4.265 -0.548 1.00 0.00 C ATOM 329 O GLY A 25 -12.537 4.155 0.645 1.00 0.00 O ATOM 0 H GLY A 25 -12.805 1.907 -1.126 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -12.945 4.237 -2.594 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -14.234 4.381 -1.415 1.00 0.00 H new ATOM 333 N ASP A 26 -11.102 4.705 -1.014 1.00 0.00 N ATOM 334 CA ASP A 26 -10.035 5.103 -0.110 1.00 0.00 C ATOM 335 C ASP A 26 -8.696 4.608 -0.661 1.00 0.00 C ATOM 336 O ASP A 26 -8.012 3.813 -0.018 1.00 0.00 O ATOM 337 CB ASP A 26 -10.232 4.489 1.277 1.00 0.00 C ATOM 338 CG ASP A 26 -8.975 4.447 2.149 1.00 0.00 C ATOM 339 OD1 ASP A 26 -8.427 5.490 2.532 1.00 0.00 O ATOM 340 OD2 ASP A 26 -8.553 3.262 2.439 1.00 0.00 O ATOM 0 H ASP A 26 -10.877 4.795 -2.005 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.049 6.190 -0.028 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -11.002 5.054 1.802 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -10.608 3.473 1.158 1.00 0.00 H new ATOM 345 N ASP A 27 -8.360 5.102 -1.844 1.00 0.00 N ATOM 346 CA ASP A 27 -7.115 4.719 -2.488 1.00 0.00 C ATOM 347 C ASP A 27 -6.017 5.710 -2.094 1.00 0.00 C ATOM 348 O ASP A 27 -6.306 6.790 -1.581 1.00 0.00 O ATOM 349 CB ASP A 27 -7.252 4.747 -4.011 1.00 0.00 C ATOM 350 CG ASP A 27 -6.242 5.641 -4.735 1.00 0.00 C ATOM 351 OD1 ASP A 27 -5.063 5.286 -4.880 1.00 0.00 O ATOM 352 OD2 ASP A 27 -6.717 6.761 -5.165 1.00 0.00 O ATOM 0 H ASP A 27 -8.928 5.764 -2.373 1.00 0.00 H new ATOM 0 HA ASP A 27 -6.866 3.708 -2.167 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.150 3.730 -4.389 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -8.258 5.082 -4.264 1.00 0.00 H new ATOM 357 N MET A 28 -4.782 5.306 -2.348 1.00 0.00 N ATOM 358 CA MET A 28 -3.639 6.145 -2.026 1.00 0.00 C ATOM 359 C MET A 28 -2.504 5.934 -3.030 1.00 0.00 C ATOM 360 O MET A 28 -2.461 6.590 -4.069 1.00 0.00 O ATOM 361 CB MET A 28 -3.143 5.812 -0.617 1.00 0.00 C ATOM 362 CG MET A 28 -4.189 6.186 0.435 1.00 0.00 C ATOM 363 SD MET A 28 -3.961 7.880 0.948 1.00 0.00 S ATOM 364 CE MET A 28 -5.664 8.407 1.044 1.00 0.00 C ATOM 0 H MET A 28 -4.547 4.409 -2.773 1.00 0.00 H new ATOM 0 HA MET A 28 -3.952 7.188 -2.074 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.918 4.748 -0.549 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.215 6.347 -0.418 1.00 0.00 H new ATOM 0 HG2 MET A 28 -5.191 6.053 0.027 1.00 0.00 H new ATOM 0 HG3 MET A 28 -4.105 5.522 1.296 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.751 9.228 1.756 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.997 8.742 0.062 1.00 0.00 H new ATOM 0 HE3 MET A 28 -6.285 7.574 1.373 1.00 0.00 H new ATOM 372 N ASP A 29 -1.613 5.017 -2.684 1.00 0.00 N ATOM 373 CA ASP A 29 -0.481 4.712 -3.542 1.00 0.00 C ATOM 374 C ASP A 29 0.029 3.305 -3.226 1.00 0.00 C ATOM 375 O ASP A 29 -0.391 2.333 -3.853 1.00 0.00 O ATOM 376 CB ASP A 29 0.668 5.695 -3.308 1.00 0.00 C ATOM 377 CG ASP A 29 1.095 6.496 -4.539 1.00 0.00 C ATOM 378 OD1 ASP A 29 1.442 5.925 -5.584 1.00 0.00 O ATOM 379 OD2 ASP A 29 1.061 7.777 -4.395 1.00 0.00 O ATOM 0 H ASP A 29 -1.652 4.475 -1.821 1.00 0.00 H new ATOM 0 HA ASP A 29 -0.814 4.786 -4.577 1.00 0.00 H new ATOM 0 HB2 ASP A 29 0.375 6.392 -2.523 1.00 0.00 H new ATOM 0 HB3 ASP A 29 1.530 5.141 -2.937 1.00 0.00 H new ATOM 384 N ASP A 30 0.927 3.239 -2.252 1.00 0.00 N ATOM 385 CA ASP A 30 1.497 1.967 -1.845 1.00 0.00 C ATOM 386 C ASP A 30 2.028 2.086 -0.415 1.00 0.00 C ATOM 387 O ASP A 30 2.911 2.898 -0.143 1.00 0.00 O ATOM 388 CB ASP A 30 2.665 1.572 -2.752 1.00 0.00 C ATOM 389 CG ASP A 30 2.596 2.129 -4.175 1.00 0.00 C ATOM 390 OD1 ASP A 30 1.553 2.047 -4.843 1.00 0.00 O ATOM 391 OD2 ASP A 30 3.684 2.674 -4.601 1.00 0.00 O ATOM 0 H ASP A 30 1.273 4.047 -1.734 1.00 0.00 H new ATOM 0 HA ASP A 30 0.716 1.210 -1.912 1.00 0.00 H new ATOM 0 HB2 ASP A 30 3.593 1.909 -2.291 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.712 0.484 -2.806 1.00 0.00 H new ATOM 396 N TYR A 31 1.469 1.263 0.460 1.00 0.00 N ATOM 397 CA TYR A 31 1.875 1.267 1.855 1.00 0.00 C ATOM 398 C TYR A 31 2.373 -0.115 2.284 1.00 0.00 C ATOM 399 O TYR A 31 2.363 -1.056 1.492 1.00 0.00 O ATOM 400 CB TYR A 31 0.622 1.616 2.659 1.00 0.00 C ATOM 401 CG TYR A 31 0.183 0.522 3.635 1.00 0.00 C ATOM 402 CD1 TYR A 31 -0.482 -0.593 3.168 1.00 0.00 C ATOM 403 CD2 TYR A 31 0.453 0.652 4.983 1.00 0.00 C ATOM 404 CE1 TYR A 31 -0.895 -1.622 4.087 1.00 0.00 C ATOM 405 CE2 TYR A 31 0.040 -0.378 5.901 1.00 0.00 C ATOM 406 CZ TYR A 31 -0.614 -1.464 5.407 1.00 0.00 C ATOM 407 OH TYR A 31 -1.004 -2.436 6.275 1.00 0.00 O ATOM 0 H TYR A 31 0.739 0.589 0.230 1.00 0.00 H new ATOM 0 HA TYR A 31 2.686 1.977 2.016 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.805 2.534 3.217 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.195 1.821 1.968 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.693 -0.694 2.114 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.973 1.525 5.348 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.416 -2.500 3.735 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.245 -0.290 6.958 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.255 -2.669 6.863 1.00 0.00 H new ATOM 416 N CYS A 32 2.797 -0.193 3.537 1.00 0.00 N ATOM 417 CA CYS A 32 3.297 -1.445 4.081 1.00 0.00 C ATOM 418 C CYS A 32 2.143 -2.156 4.790 1.00 0.00 C ATOM 419 O CYS A 32 1.729 -1.746 5.873 1.00 0.00 O ATOM 420 CB CYS A 32 4.488 -1.220 5.014 1.00 0.00 C ATOM 421 SG CYS A 32 4.192 -0.016 6.360 1.00 0.00 S ATOM 0 H CYS A 32 2.805 0.590 4.191 1.00 0.00 H new ATOM 0 HA CYS A 32 3.667 -2.074 3.272 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.771 -2.175 5.456 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.337 -0.879 4.421 1.00 0.00 H new ATOM 425 N ASN A 33 1.657 -3.210 4.150 1.00 0.00 N ATOM 426 CA ASN A 33 0.559 -3.982 4.706 1.00 0.00 C ATOM 427 C ASN A 33 1.122 -5.134 5.539 1.00 0.00 C ATOM 428 O ASN A 33 0.388 -6.044 5.923 1.00 0.00 O ATOM 429 CB ASN A 33 -0.310 -4.580 3.598 1.00 0.00 C ATOM 430 CG ASN A 33 -0.450 -6.094 3.768 1.00 0.00 C ATOM 431 OD1 ASN A 33 -0.256 -6.784 2.648 1.00 0.00 O flip ATOM 432 ND2 ASN A 33 -0.718 -6.602 4.844 1.00 0.00 N flip ATOM 0 H ASN A 33 2.004 -3.547 3.252 1.00 0.00 H new ATOM 0 HA ASN A 33 -0.047 -3.314 5.319 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -1.296 -4.116 3.614 1.00 0.00 H new ATOM 0 HB3 ASN A 33 0.131 -4.359 2.626 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -0.855 -6.014 5.666 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.805 -7.615 4.922 1.00 0.00 H new ATOM 438 N GLY A 34 2.419 -5.058 5.795 1.00 0.00 N ATOM 439 CA GLY A 34 3.090 -6.084 6.576 1.00 0.00 C ATOM 440 C GLY A 34 3.479 -7.275 5.697 1.00 0.00 C ATOM 441 O GLY A 34 4.259 -8.130 6.114 1.00 0.00 O ATOM 0 H GLY A 34 3.024 -4.302 5.476 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.982 -5.666 7.043 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.436 -6.420 7.381 1.00 0.00 H new ATOM 445 N LYS A 35 2.917 -7.293 4.497 1.00 0.00 N ATOM 446 CA LYS A 35 3.196 -8.365 3.558 1.00 0.00 C ATOM 447 C LYS A 35 4.310 -7.926 2.606 1.00 0.00 C ATOM 448 O LYS A 35 5.349 -8.579 2.519 1.00 0.00 O ATOM 449 CB LYS A 35 1.914 -8.798 2.844 1.00 0.00 C ATOM 450 CG LYS A 35 2.117 -10.123 2.105 1.00 0.00 C ATOM 451 CD LYS A 35 1.466 -11.280 2.864 1.00 0.00 C ATOM 452 CE LYS A 35 1.872 -12.627 2.264 1.00 0.00 C ATOM 453 NZ LYS A 35 1.933 -13.666 3.316 1.00 0.00 N ATOM 0 H LYS A 35 2.270 -6.583 4.154 1.00 0.00 H new ATOM 0 HA LYS A 35 3.555 -9.249 4.085 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.107 -8.902 3.569 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.609 -8.026 2.137 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.690 -10.054 1.104 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.183 -10.317 1.985 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.759 -11.242 3.913 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.381 -11.176 2.832 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.156 -12.920 1.496 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.843 -12.537 1.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.210 -14.574 2.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.633 -13.392 4.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.999 -13.763 3.762 1.00 0.00 H new ATOM 462 N THR A 36 4.056 -6.823 1.916 1.00 0.00 N ATOM 463 CA THR A 36 5.025 -6.290 0.974 1.00 0.00 C ATOM 464 C THR A 36 4.767 -4.802 0.728 1.00 0.00 C ATOM 465 O THR A 36 3.683 -4.301 1.021 1.00 0.00 O ATOM 466 CB THR A 36 4.964 -7.137 -0.299 1.00 0.00 C ATOM 467 OG1 THR A 36 3.569 -7.278 -0.554 1.00 0.00 O ATOM 468 CG2 THR A 36 5.447 -8.571 -0.072 1.00 0.00 C ATOM 0 H THR A 36 3.193 -6.284 1.991 1.00 0.00 H new ATOM 0 HA THR A 36 6.038 -6.350 1.372 1.00 0.00 H new ATOM 0 HB THR A 36 5.568 -6.669 -1.076 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.437 -7.813 -1.364 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.383 -9.129 -1.006 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.481 -8.556 0.272 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.821 -9.051 0.680 1.00 0.00 H new ATOM 476 N CYS A 37 5.779 -4.140 0.191 1.00 0.00 N ATOM 477 CA CYS A 37 5.675 -2.719 -0.099 1.00 0.00 C ATOM 478 C CYS A 37 5.315 -2.556 -1.577 1.00 0.00 C ATOM 479 O CYS A 37 5.949 -1.781 -2.292 1.00 0.00 O ATOM 480 CB CYS A 37 6.961 -1.973 0.261 1.00 0.00 C ATOM 481 SG CYS A 37 8.451 -2.532 -0.641 1.00 0.00 S ATOM 0 H CYS A 37 6.676 -4.560 -0.052 1.00 0.00 H new ATOM 0 HA CYS A 37 4.892 -2.276 0.516 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.814 -0.910 0.068 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.139 -2.081 1.331 1.00 0.00 H new ATOM 485 N ASP A 38 4.297 -3.297 -1.991 1.00 0.00 N ATOM 486 CA ASP A 38 3.846 -3.245 -3.371 1.00 0.00 C ATOM 487 C ASP A 38 2.617 -2.337 -3.466 1.00 0.00 C ATOM 488 O ASP A 38 1.987 -2.248 -4.518 1.00 0.00 O ATOM 489 CB ASP A 38 3.447 -4.633 -3.874 1.00 0.00 C ATOM 490 CG ASP A 38 4.154 -5.084 -5.154 1.00 0.00 C ATOM 491 OD1 ASP A 38 4.675 -6.207 -5.234 1.00 0.00 O ATOM 492 OD2 ASP A 38 4.157 -4.219 -6.109 1.00 0.00 O ATOM 0 H ASP A 38 3.772 -3.937 -1.395 1.00 0.00 H new ATOM 0 HA ASP A 38 4.666 -2.864 -3.980 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.651 -5.360 -3.088 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.371 -4.645 -4.048 1.00 0.00 H new ATOM 497 N CYS A 39 2.314 -1.686 -2.352 1.00 0.00 N ATOM 498 CA CYS A 39 1.173 -0.789 -2.296 1.00 0.00 C ATOM 499 C CYS A 39 -0.013 -1.556 -1.709 1.00 0.00 C ATOM 500 O CYS A 39 -1.163 -1.283 -2.048 1.00 0.00 O ATOM 501 CB CYS A 39 0.848 -0.201 -3.671 1.00 0.00 C ATOM 502 SG CYS A 39 -0.055 -1.330 -4.795 1.00 0.00 S ATOM 0 H CYS A 39 2.839 -1.762 -1.481 1.00 0.00 H new ATOM 0 HA CYS A 39 1.407 0.061 -1.656 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.255 0.703 -3.533 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.779 0.099 -4.152 1.00 0.00 H new ATOM 0 HG CYS A 39 -0.947 -0.658 -5.461 1.00 0.00 H new ATOM 506 N PRO A 40 0.316 -2.528 -0.815 1.00 0.00 N ATOM 507 CA PRO A 40 -0.708 -3.336 -0.177 1.00 0.00 C ATOM 508 C PRO A 40 -1.441 -2.540 0.905 1.00 0.00 C ATOM 509 O PRO A 40 -1.313 -2.836 2.092 1.00 0.00 O ATOM 510 CB PRO A 40 0.030 -4.545 0.372 1.00 0.00 C ATOM 511 CG PRO A 40 1.496 -4.146 0.431 1.00 0.00 C ATOM 512 CD PRO A 40 1.667 -2.879 -0.390 1.00 0.00 C ATOM 0 HA PRO A 40 -1.491 -3.645 -0.869 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -0.342 -4.814 1.361 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.113 -5.414 -0.270 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.804 -3.977 1.463 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.125 -4.944 0.037 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.116 -2.081 0.202 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.320 -3.047 -1.246 1.00 0.00 H new ATOM 517 N ARG A 41 -2.193 -1.545 0.456 1.00 0.00 N ATOM 518 CA ARG A 41 -2.946 -0.704 1.371 1.00 0.00 C ATOM 519 C ARG A 41 -4.309 -0.355 0.771 1.00 0.00 C ATOM 520 O ARG A 41 -4.814 0.749 0.969 1.00 0.00 O ATOM 521 CB ARG A 41 -2.187 0.587 1.683 1.00 0.00 C ATOM 522 CG ARG A 41 -3.055 1.550 2.496 1.00 0.00 C ATOM 523 CD ARG A 41 -2.425 1.837 3.860 1.00 0.00 C ATOM 524 NE ARG A 41 -3.444 2.386 4.783 1.00 0.00 N ATOM 525 CZ ARG A 41 -4.087 1.657 5.720 1.00 0.00 C ATOM 526 NH1 ARG A 41 -3.823 0.341 5.867 1.00 0.00 N ATOM 527 NH2 ARG A 41 -4.980 2.250 6.491 1.00 0.00 N ATOM 0 H ARG A 41 -2.297 -1.303 -0.529 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.085 -1.262 2.297 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.278 0.354 2.238 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.879 1.066 0.754 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -3.182 2.483 1.947 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.048 1.123 2.633 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -2.003 0.922 4.274 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.604 2.545 3.749 1.00 0.00 H new ATOM 0 HE ARG A 41 -3.675 3.377 4.706 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -3.133 -0.111 5.267 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -4.314 -0.201 6.578 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.175 3.244 6.374 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.475 1.714 7.204 1.00 0.00 H new ATOM 537 N ASN A 42 -4.866 -1.317 0.051 1.00 0.00 N ATOM 538 CA ASN A 42 -6.162 -1.125 -0.580 1.00 0.00 C ATOM 539 C ASN A 42 -7.213 -1.955 0.162 1.00 0.00 C ATOM 540 O ASN A 42 -7.831 -2.844 -0.422 1.00 0.00 O ATOM 541 CB ASN A 42 -6.138 -1.585 -2.038 1.00 0.00 C ATOM 542 CG ASN A 42 -4.898 -2.433 -2.326 1.00 0.00 C ATOM 543 OD1 ASN A 42 -3.789 -1.981 -1.747 1.00 0.00 O flip ATOM 544 ND2 ASN A 42 -4.944 -3.429 -3.028 1.00 0.00 N flip ATOM 0 H ASN A 42 -4.444 -2.232 -0.110 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.402 -0.062 -0.542 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -7.036 -2.163 -2.255 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -6.150 -0.717 -2.697 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -5.829 -3.721 -3.442 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.097 -3.971 -3.201 1.00 0.00 H new ATOM 550 N PRO A 43 -7.386 -1.627 1.469 1.00 0.00 N ATOM 551 CA PRO A 43 -8.352 -2.332 2.296 1.00 0.00 C ATOM 552 C PRO A 43 -9.780 -1.899 1.962 1.00 0.00 C ATOM 553 O PRO A 43 -10.677 -2.006 2.797 1.00 0.00 O ATOM 554 CB PRO A 43 -7.953 -2.010 3.727 1.00 0.00 C ATOM 555 CG PRO A 43 -7.073 -0.773 3.647 1.00 0.00 C ATOM 556 CD PRO A 43 -6.672 -0.580 2.194 1.00 0.00 C ATOM 0 HA PRO A 43 -8.344 -3.409 2.127 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.832 -1.825 4.345 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.415 -2.843 4.179 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.610 0.102 4.014 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.190 -0.892 4.274 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.951 0.411 1.835 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.594 -0.674 2.065 1.00 0.00 H new ATOM 561 N HIS A 44 -9.948 -1.417 0.739 1.00 0.00 N ATOM 562 CA HIS A 44 -11.252 -0.967 0.284 1.00 0.00 C ATOM 563 C HIS A 44 -12.101 -2.175 -0.118 1.00 0.00 C ATOM 564 O HIS A 44 -11.976 -3.248 0.470 1.00 0.00 O ATOM 565 CB HIS A 44 -11.111 0.059 -0.842 1.00 0.00 C ATOM 566 CG HIS A 44 -9.787 0.786 -0.847 1.00 0.00 C ATOM 567 ND1 HIS A 44 -8.839 0.627 0.150 1.00 0.00 N ATOM 568 CD2 HIS A 44 -9.262 1.677 -1.738 1.00 0.00 C ATOM 569 CE1 HIS A 44 -7.797 1.393 -0.138 1.00 0.00 C ATOM 570 NE2 HIS A 44 -8.061 2.043 -1.307 1.00 0.00 N ATOM 0 H HIS A 44 -9.202 -1.328 0.049 1.00 0.00 H new ATOM 0 HA HIS A 44 -11.769 -0.458 1.098 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -11.240 -0.447 -1.799 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -11.915 0.790 -0.757 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -8.928 0.023 0.967 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -9.742 2.025 -2.641 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.896 1.486 0.450 1.00 0.00 H new ATOM 577 N LYS A 45 -12.943 -1.959 -1.117 1.00 0.00 N ATOM 578 CA LYS A 45 -13.812 -3.017 -1.605 1.00 0.00 C ATOM 579 C LYS A 45 -13.291 -4.368 -1.109 1.00 0.00 C ATOM 580 O LYS A 45 -13.939 -5.027 -0.297 1.00 0.00 O ATOM 581 CB LYS A 45 -13.956 -2.934 -3.126 1.00 0.00 C ATOM 582 CG LYS A 45 -14.665 -1.643 -3.540 1.00 0.00 C ATOM 583 CD LYS A 45 -16.154 -1.890 -3.785 1.00 0.00 C ATOM 584 CE LYS A 45 -16.593 -1.308 -5.131 1.00 0.00 C ATOM 585 NZ LYS A 45 -17.889 -1.888 -5.548 1.00 0.00 N ATOM 0 H LYS A 45 -13.042 -1.067 -1.602 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.819 -2.897 -1.206 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.971 -2.977 -3.591 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -14.518 -3.794 -3.489 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -14.541 -0.890 -2.762 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -14.205 -1.245 -4.445 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -16.357 -2.961 -3.764 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -16.738 -1.440 -2.982 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -16.681 -0.224 -5.054 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -15.836 -1.514 -5.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -18.172 -1.483 -6.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -17.794 -2.919 -5.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -18.613 -1.670 -4.834 1.00 0.00 H new ATOM 594 N GLY A 46 -12.126 -4.740 -1.619 1.00 0.00 N ATOM 595 CA GLY A 46 -11.511 -6.001 -1.238 1.00 0.00 C ATOM 596 C GLY A 46 -10.250 -6.266 -2.062 1.00 0.00 C ATOM 597 O GLY A 46 -9.983 -7.404 -2.445 1.00 0.00 O ATOM 0 H GLY A 46 -11.592 -4.191 -2.292 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -11.260 -5.981 -0.178 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -12.222 -6.815 -1.382 1.00 0.00 H new ATOM 601 N PRO A 47 -9.489 -5.168 -2.318 1.00 0.00 N ATOM 602 CA PRO A 47 -8.262 -5.271 -3.091 1.00 0.00 C ATOM 603 C PRO A 47 -7.142 -5.897 -2.258 1.00 0.00 C ATOM 604 O PRO A 47 -7.060 -7.118 -2.138 1.00 0.00 O ATOM 605 CB PRO A 47 -7.954 -3.850 -3.530 1.00 0.00 C ATOM 606 CG PRO A 47 -8.753 -2.945 -2.607 1.00 0.00 C ATOM 607 CD PRO A 47 -9.776 -3.805 -1.882 1.00 0.00 C ATOM 0 HA PRO A 47 -8.362 -5.927 -3.956 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -6.887 -3.641 -3.454 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.236 -3.693 -4.571 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.094 -2.451 -1.893 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -9.250 -2.160 -3.178 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -9.681 -3.707 -0.801 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.794 -3.512 -2.140 1.00 0.00 H new ATOM 612 N ALA A 48 -6.305 -5.031 -1.705 1.00 0.00 N ATOM 613 CA ALA A 48 -5.193 -5.483 -0.887 1.00 0.00 C ATOM 614 C ALA A 48 -4.064 -5.974 -1.795 1.00 0.00 C ATOM 615 O ALA A 48 -4.311 -6.681 -2.772 1.00 0.00 O ATOM 616 CB ALA A 48 -5.676 -6.566 0.080 1.00 0.00 C ATOM 0 H ALA A 48 -6.375 -4.019 -1.808 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.800 -4.662 -0.287 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.841 -6.905 0.693 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.456 -6.158 0.723 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.075 -7.408 -0.486 1.00 0.00 H new ATOM 622 N THR A 49 -2.849 -5.582 -1.443 1.00 0.00 N ATOM 623 CA THR A 49 -1.682 -5.973 -2.213 1.00 0.00 C ATOM 624 C THR A 49 -0.627 -6.603 -1.302 1.00 0.00 C ATOM 625 O THR A 49 0.226 -7.360 -1.764 1.00 0.00 O ATOM 626 CB THR A 49 -1.176 -4.739 -2.965 1.00 0.00 C ATOM 627 OG1 THR A 49 -1.464 -5.024 -4.331 1.00 0.00 O ATOM 628 CG2 THR A 49 0.348 -4.612 -2.924 1.00 0.00 C ATOM 0 H THR A 49 -2.648 -4.996 -0.633 1.00 0.00 H new ATOM 0 HA THR A 49 -1.932 -6.740 -2.946 1.00 0.00 H new ATOM 0 HB THR A 49 -1.626 -3.843 -2.537 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.410 -4.198 -4.856 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.654 -3.721 -3.472 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.679 -4.533 -1.888 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.799 -5.492 -3.382 1.00 0.00 H new TER 636 THR A 49