USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 308 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.508 K(o=-0.51,f=-5.7!) USER MOD Single : A 7 LYS NZ :NH3+ -165:sc= 0.536 (180deg=0.215) USER MOD Single : A 9 LYS NZ :NH3+ 154:sc= -0.0672 (180deg=-1.07) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.0186 K(o=0.019,f=-3.8!) USER MOD Single : A 19 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.224) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -169:sc= -0.0805 (180deg=-0.291) USER MOD Single : A 29 MET CE :methyl -165:sc= 0 (180deg=-0.0863) USER MOD Single : A 30 ASN : amide:sc= -0.207 X(o=-0.21,f=-0.012) USER MOD Single : A 32 LYS NZ :NH3+ 160:sc= -0.276 (180deg=-0.848) USER MOD Single : A 34 HIS :FLIP no HD1:sc= -0.0328 F(o=-0.74,f=-0.033) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0299 USER MOD Single : A 38 LYS NZ :NH3+ -136:sc= -1.58 (180deg=-4.19!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.979 -7.972 4.192 1.00 0.00 N ATOM 2 CA GLY A 1 6.538 -7.694 4.270 1.00 0.00 C ATOM 3 C GLY A 1 5.864 -8.191 3.014 1.00 0.00 C ATOM 4 O GLY A 1 6.004 -9.372 2.735 1.00 0.00 O ATOM 0 H1 GLY A 1 8.446 -7.630 5.056 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.130 -8.997 4.099 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.382 -7.486 3.366 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.109 -8.183 5.144 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.369 -6.624 4.388 1.00 0.00 H new ATOM 10 N VAL A 2 5.138 -7.333 2.255 1.00 0.00 N ATOM 11 CA VAL A 2 4.454 -7.784 1.043 1.00 0.00 C ATOM 12 C VAL A 2 4.514 -6.661 0.031 1.00 0.00 C ATOM 13 O VAL A 2 4.243 -5.535 0.420 1.00 0.00 O ATOM 14 CB VAL A 2 2.968 -8.143 1.341 1.00 0.00 C ATOM 15 CG1 VAL A 2 2.202 -8.497 0.035 1.00 0.00 C ATOM 16 CG2 VAL A 2 2.875 -9.326 2.346 1.00 0.00 C ATOM 0 H VAL A 2 5.019 -6.342 2.466 1.00 0.00 H new ATOM 0 HA VAL A 2 4.942 -8.680 0.660 1.00 0.00 H new ATOM 0 HB VAL A 2 2.502 -7.264 1.787 1.00 0.00 H new ATOM 0 HG11 VAL A 2 1.168 -8.743 0.275 1.00 0.00 H new ATOM 0 HG12 VAL A 2 2.224 -7.643 -0.642 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.677 -9.353 -0.445 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.828 -9.558 2.539 1.00 0.00 H new ATOM 0 HG22 VAL A 2 3.369 -10.201 1.924 1.00 0.00 H new ATOM 0 HG23 VAL A 2 3.363 -9.049 3.280 1.00 0.00 H new ATOM 26 N ILE A 3 4.859 -6.943 -1.248 1.00 0.00 N ATOM 27 CA ILE A 3 4.920 -5.903 -2.270 1.00 0.00 C ATOM 28 C ILE A 3 3.866 -6.237 -3.298 1.00 0.00 C ATOM 29 O ILE A 3 3.633 -7.419 -3.494 1.00 0.00 O ATOM 30 CB ILE A 3 6.337 -5.908 -2.921 1.00 0.00 C ATOM 31 CG1 ILE A 3 7.416 -5.844 -1.796 1.00 0.00 C ATOM 32 CG2 ILE A 3 6.458 -4.759 -3.961 1.00 0.00 C ATOM 33 CD1 ILE A 3 8.880 -5.828 -2.310 1.00 0.00 C ATOM 0 H ILE A 3 5.095 -7.877 -1.582 1.00 0.00 H new ATOM 0 HA ILE A 3 4.742 -4.913 -1.850 1.00 0.00 H new ATOM 0 HB ILE A 3 6.501 -6.832 -3.475 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.245 -4.950 -1.196 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.285 -6.701 -1.135 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.452 -4.775 -4.407 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.708 -4.894 -4.741 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.298 -3.801 -3.465 1.00 0.00 H new ATOM 0 HD11 ILE A 3 9.563 -5.783 -1.462 1.00 0.00 H new ATOM 0 HD12 ILE A 3 9.074 -6.734 -2.884 1.00 0.00 H new ATOM 0 HD13 ILE A 3 9.033 -4.956 -2.946 1.00 0.00 H new ATOM 45 N ILE A 4 3.243 -5.237 -3.963 1.00 0.00 N ATOM 46 CA ILE A 4 2.345 -5.524 -5.081 1.00 0.00 C ATOM 47 C ILE A 4 2.810 -4.655 -6.224 1.00 0.00 C ATOM 48 O ILE A 4 3.143 -3.510 -5.957 1.00 0.00 O ATOM 49 CB ILE A 4 0.844 -5.337 -4.713 1.00 0.00 C ATOM 50 CG1 ILE A 4 0.515 -3.859 -4.341 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.476 -6.312 -3.561 1.00 0.00 C ATOM 52 CD1 ILE A 4 -0.986 -3.611 -4.030 1.00 0.00 C ATOM 0 H ILE A 4 3.349 -4.247 -3.743 1.00 0.00 H new ATOM 0 HA ILE A 4 2.395 -6.574 -5.368 1.00 0.00 H new ATOM 0 HB ILE A 4 0.237 -5.572 -5.587 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.109 -3.572 -3.473 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.818 -3.211 -5.163 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.574 -6.186 -3.299 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.648 -7.339 -3.884 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.096 -6.097 -2.690 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -1.137 -2.561 -3.780 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.586 -3.866 -4.904 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.290 -4.232 -3.188 1.00 0.00 H new ATOM 64 N ASN A 5 2.877 -5.168 -7.477 1.00 0.00 N ATOM 65 CA ASN A 5 3.463 -4.385 -8.562 1.00 0.00 C ATOM 66 C ASN A 5 2.346 -3.734 -9.337 1.00 0.00 C ATOM 67 O ASN A 5 2.091 -4.139 -10.460 1.00 0.00 O ATOM 68 CB ASN A 5 4.387 -5.278 -9.436 1.00 0.00 C ATOM 69 CG ASN A 5 5.532 -5.847 -8.627 1.00 0.00 C ATOM 70 OD1 ASN A 5 5.458 -5.868 -7.407 1.00 0.00 O ATOM 71 ND2 ASN A 5 6.615 -6.323 -9.280 1.00 0.00 N ATOM 0 H ASN A 5 2.540 -6.093 -7.744 1.00 0.00 H new ATOM 0 HA ASN A 5 4.102 -3.593 -8.172 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.805 -6.092 -9.868 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.782 -4.692 -10.266 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.397 -6.712 -8.754 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.650 -6.293 -10.299 1.00 0.00 H new ATOM 78 N VAL A 6 1.679 -2.719 -8.735 1.00 0.00 N ATOM 79 CA VAL A 6 0.569 -2.037 -9.403 1.00 0.00 C ATOM 80 C VAL A 6 0.980 -0.610 -9.683 1.00 0.00 C ATOM 81 O VAL A 6 1.593 -0.018 -8.809 1.00 0.00 O ATOM 82 CB VAL A 6 -0.691 -2.072 -8.489 1.00 0.00 C ATOM 83 CG1 VAL A 6 -1.895 -1.348 -9.156 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.066 -3.542 -8.149 1.00 0.00 C ATOM 0 H VAL A 6 1.894 -2.367 -7.802 1.00 0.00 H new ATOM 0 HA VAL A 6 0.327 -2.536 -10.342 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.452 -1.543 -7.567 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.758 -1.391 -8.492 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.634 -0.307 -9.346 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.138 -1.839 -10.099 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.949 -3.554 -7.509 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.278 -4.086 -9.070 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.235 -4.019 -7.629 1.00 0.00 H new ATOM 94 N LYS A 7 0.657 -0.030 -10.867 1.00 0.00 N ATOM 95 CA LYS A 7 1.004 1.370 -11.111 1.00 0.00 C ATOM 96 C LYS A 7 0.191 2.162 -10.113 1.00 0.00 C ATOM 97 O LYS A 7 -0.997 2.306 -10.354 1.00 0.00 O ATOM 98 CB LYS A 7 0.718 1.788 -12.585 1.00 0.00 C ATOM 99 CG LYS A 7 1.113 3.259 -12.919 1.00 0.00 C ATOM 100 CD LYS A 7 0.008 4.305 -12.593 1.00 0.00 C ATOM 101 CE LYS A 7 0.456 5.747 -12.951 1.00 0.00 C ATOM 102 NZ LYS A 7 1.627 6.147 -12.144 1.00 0.00 N ATOM 0 H LYS A 7 0.175 -0.499 -11.634 1.00 0.00 H new ATOM 0 HA LYS A 7 2.070 1.553 -10.979 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.259 1.118 -13.253 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.344 1.653 -12.790 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.016 3.516 -12.365 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.360 3.326 -13.979 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.900 4.059 -13.144 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.239 4.254 -11.533 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.703 5.804 -14.011 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.366 6.442 -12.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.755 7.177 -12.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.474 5.876 -11.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.477 5.670 -12.506 1.00 0.00 H new ATOM 116 N CYS A 8 0.781 2.669 -9.004 1.00 0.00 N ATOM 117 CA CYS A 8 0.001 3.480 -8.069 1.00 0.00 C ATOM 118 C CYS A 8 0.071 4.909 -8.526 1.00 0.00 C ATOM 119 O CYS A 8 0.909 5.209 -9.363 1.00 0.00 O ATOM 120 CB CYS A 8 0.548 3.457 -6.616 1.00 0.00 C ATOM 121 SG CYS A 8 2.060 4.463 -6.396 1.00 0.00 S ATOM 0 H CYS A 8 1.759 2.532 -8.750 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.007 3.066 -8.061 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.224 3.821 -5.939 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.761 2.427 -6.332 1.00 0.00 H new ATOM 126 N LYS A 9 -0.769 5.792 -7.937 1.00 0.00 N ATOM 127 CA LYS A 9 -0.569 7.230 -8.081 1.00 0.00 C ATOM 128 C LYS A 9 -0.377 7.843 -6.716 1.00 0.00 C ATOM 129 O LYS A 9 0.590 8.574 -6.542 1.00 0.00 O ATOM 130 CB LYS A 9 -1.764 7.864 -8.840 1.00 0.00 C ATOM 131 CG LYS A 9 -1.518 9.368 -9.150 1.00 0.00 C ATOM 132 CD LYS A 9 -2.758 10.113 -9.728 1.00 0.00 C ATOM 133 CE LYS A 9 -3.000 9.889 -11.247 1.00 0.00 C ATOM 134 NZ LYS A 9 -3.394 8.515 -11.614 1.00 0.00 N ATOM 0 H LYS A 9 -1.575 5.528 -7.370 1.00 0.00 H new ATOM 0 HA LYS A 9 0.326 7.426 -8.671 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.931 7.323 -9.772 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.670 7.759 -8.244 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.201 9.869 -8.235 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.695 9.451 -9.860 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.645 9.792 -9.181 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.640 11.181 -9.546 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.776 10.577 -11.582 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.090 10.148 -11.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.943 8.535 -12.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.542 7.934 -11.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.975 8.106 -10.855 1.00 0.00 H new ATOM 148 N ILE A 10 -1.293 7.573 -5.736 1.00 0.00 N ATOM 149 CA ILE A 10 -1.200 8.170 -4.401 1.00 0.00 C ATOM 150 C ILE A 10 -1.097 7.140 -3.264 1.00 0.00 C ATOM 151 O ILE A 10 -1.682 6.059 -3.260 1.00 0.00 O ATOM 152 CB ILE A 10 -2.334 9.233 -4.175 1.00 0.00 C ATOM 153 CG1 ILE A 10 -3.720 8.705 -4.654 1.00 0.00 C ATOM 154 CG2 ILE A 10 -1.986 10.592 -4.876 1.00 0.00 C ATOM 155 CD1 ILE A 10 -4.944 9.461 -4.063 1.00 0.00 C ATOM 0 H ILE A 10 -2.090 6.949 -5.861 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.248 8.700 -4.364 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.399 9.411 -3.102 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.762 8.769 -5.741 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.801 7.650 -4.393 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.790 11.308 -4.702 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.055 10.985 -4.467 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.871 10.430 -5.948 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.864 9.025 -4.452 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.934 9.377 -2.976 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.893 10.512 -4.346 1.00 0.00 H new ATOM 167 N SER A 11 -0.301 7.504 -2.234 1.00 0.00 N ATOM 168 CA SER A 11 -0.077 6.602 -1.107 1.00 0.00 C ATOM 169 C SER A 11 -1.399 6.331 -0.440 1.00 0.00 C ATOM 170 O SER A 11 -1.574 5.219 0.032 1.00 0.00 O ATOM 171 CB SER A 11 0.896 7.203 -0.060 1.00 0.00 C ATOM 172 OG SER A 11 0.344 8.442 0.417 1.00 0.00 O ATOM 0 H SER A 11 0.183 8.399 -2.169 1.00 0.00 H new ATOM 0 HA SER A 11 0.371 5.686 -1.492 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.038 6.508 0.768 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.876 7.372 -0.507 1.00 0.00 H new ATOM 0 HG SER A 11 0.947 8.834 1.082 1.00 0.00 H new ATOM 178 N ARG A 12 -2.352 7.289 -0.390 1.00 0.00 N ATOM 179 CA ARG A 12 -3.643 6.991 0.234 1.00 0.00 C ATOM 180 C ARG A 12 -4.388 5.918 -0.535 1.00 0.00 C ATOM 181 O ARG A 12 -5.021 5.093 0.104 1.00 0.00 O ATOM 182 CB ARG A 12 -4.470 8.303 0.388 1.00 0.00 C ATOM 183 CG ARG A 12 -5.777 8.161 1.225 1.00 0.00 C ATOM 184 CD ARG A 12 -7.020 7.751 0.387 1.00 0.00 C ATOM 185 NE ARG A 12 -8.185 7.649 1.270 1.00 0.00 N ATOM 186 CZ ARG A 12 -8.910 8.671 1.663 1.00 0.00 C ATOM 187 NH1 ARG A 12 -8.698 9.925 1.341 1.00 0.00 N ATOM 188 NH2 ARG A 12 -9.916 8.368 2.441 1.00 0.00 N ATOM 0 H ARG A 12 -2.252 8.234 -0.760 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.475 6.587 1.232 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.839 9.061 0.853 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.730 8.670 -0.605 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.617 7.419 2.007 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.983 9.109 1.723 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.205 8.487 -0.395 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.840 6.797 -0.109 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.451 6.722 1.602 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.914 10.171 0.736 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.317 10.654 1.696 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.087 7.396 2.698 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.530 9.104 2.791 1.00 0.00 H new ATOM 202 N GLN A 13 -4.350 5.874 -1.888 1.00 0.00 N ATOM 203 CA GLN A 13 -5.156 4.878 -2.601 1.00 0.00 C ATOM 204 C GLN A 13 -4.601 3.482 -2.442 1.00 0.00 C ATOM 205 O GLN A 13 -5.411 2.576 -2.561 1.00 0.00 O ATOM 206 CB GLN A 13 -5.434 5.131 -4.113 1.00 0.00 C ATOM 207 CG GLN A 13 -4.276 4.660 -5.039 1.00 0.00 C ATOM 208 CD GLN A 13 -4.528 5.045 -6.475 1.00 0.00 C ATOM 209 OE1 GLN A 13 -3.841 5.930 -6.963 1.00 0.00 O ATOM 210 NE2 GLN A 13 -5.489 4.409 -7.174 1.00 0.00 N ATOM 0 H GLN A 13 -3.793 6.491 -2.479 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.121 4.986 -2.106 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.351 4.615 -4.398 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.606 6.196 -4.271 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.337 5.100 -4.702 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.166 3.578 -4.965 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -6.041 3.675 -6.730 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.664 4.662 -8.147 1.00 0.00 H new ATOM 219 N CYS A 14 -3.282 3.265 -2.201 1.00 0.00 N ATOM 220 CA CYS A 14 -2.857 1.905 -1.795 1.00 0.00 C ATOM 221 C CYS A 14 -3.025 1.642 -0.305 1.00 0.00 C ATOM 222 O CYS A 14 -3.083 0.491 0.106 1.00 0.00 O ATOM 223 CB CYS A 14 -1.383 1.572 -2.117 1.00 0.00 C ATOM 224 SG CYS A 14 -1.043 1.443 -3.892 1.00 0.00 S ATOM 0 H CYS A 14 -2.541 3.962 -2.274 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.520 1.274 -2.386 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.742 2.342 -1.687 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.118 0.631 -1.635 1.00 0.00 H new ATOM 229 N LEU A 15 -3.090 2.695 0.544 1.00 0.00 N ATOM 230 CA LEU A 15 -3.345 2.504 1.963 1.00 0.00 C ATOM 231 C LEU A 15 -4.731 1.923 2.101 1.00 0.00 C ATOM 232 O LEU A 15 -4.906 1.112 2.997 1.00 0.00 O ATOM 233 CB LEU A 15 -3.217 3.854 2.726 1.00 0.00 C ATOM 234 CG LEU A 15 -3.731 3.861 4.191 1.00 0.00 C ATOM 235 CD1 LEU A 15 -3.000 2.824 5.086 1.00 0.00 C ATOM 236 CD2 LEU A 15 -3.573 5.284 4.796 1.00 0.00 C ATOM 0 H LEU A 15 -2.969 3.667 0.261 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.613 1.824 2.399 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.168 4.148 2.729 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.760 4.617 2.168 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.783 3.578 4.165 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.399 2.872 6.099 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.154 1.823 4.683 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.933 3.048 5.105 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.935 5.284 5.824 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.522 5.571 4.781 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.152 5.996 4.207 1.00 0.00 H new ATOM 248 N GLU A 16 -5.737 2.272 1.265 1.00 0.00 N ATOM 249 CA GLU A 16 -7.066 1.685 1.463 1.00 0.00 C ATOM 250 C GLU A 16 -7.054 0.160 1.411 1.00 0.00 C ATOM 251 O GLU A 16 -7.373 -0.422 2.436 1.00 0.00 O ATOM 252 CB GLU A 16 -8.174 2.305 0.564 1.00 0.00 C ATOM 253 CG GLU A 16 -8.454 3.794 0.912 1.00 0.00 C ATOM 254 CD GLU A 16 -9.466 4.416 -0.018 1.00 0.00 C ATOM 255 OE1 GLU A 16 -10.344 3.677 -0.540 1.00 0.00 O ATOM 256 OE2 GLU A 16 -9.397 5.657 -0.237 1.00 0.00 O ATOM 0 H GLU A 16 -5.655 2.925 0.486 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.341 1.958 2.482 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.875 2.229 -0.481 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.093 1.729 0.675 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -8.815 3.864 1.938 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.523 4.358 0.863 1.00 0.00 H new ATOM 263 N PRO A 17 -6.717 -0.580 0.321 1.00 0.00 N ATOM 264 CA PRO A 17 -6.790 -2.036 0.377 1.00 0.00 C ATOM 265 C PRO A 17 -5.791 -2.614 1.352 1.00 0.00 C ATOM 266 O PRO A 17 -6.096 -3.650 1.923 1.00 0.00 O ATOM 267 CB PRO A 17 -6.486 -2.406 -1.097 1.00 0.00 C ATOM 268 CG PRO A 17 -5.641 -1.221 -1.619 1.00 0.00 C ATOM 269 CD PRO A 17 -6.296 0.006 -0.939 1.00 0.00 C ATOM 0 HA PRO A 17 -7.740 -2.430 0.737 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.939 -3.346 -1.167 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.403 -2.527 -1.675 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.591 -1.322 -1.343 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.679 -1.147 -2.706 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.592 0.827 -0.799 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.135 0.399 -1.514 1.00 0.00 H new ATOM 277 N CYS A 18 -4.612 -1.993 1.586 1.00 0.00 N ATOM 278 CA CYS A 18 -3.701 -2.544 2.596 1.00 0.00 C ATOM 279 C CYS A 18 -4.385 -2.579 3.950 1.00 0.00 C ATOM 280 O CYS A 18 -4.222 -3.534 4.695 1.00 0.00 O ATOM 281 CB CYS A 18 -2.367 -1.739 2.617 1.00 0.00 C ATOM 282 SG CYS A 18 -1.483 -2.101 1.062 1.00 0.00 S ATOM 0 H CYS A 18 -4.286 -1.151 1.111 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.446 -3.572 2.339 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.565 -0.671 2.706 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.761 -2.023 3.477 1.00 0.00 H new ATOM 287 N LYS A 19 -5.179 -1.551 4.312 1.00 0.00 N ATOM 288 CA LYS A 19 -5.908 -1.552 5.582 1.00 0.00 C ATOM 289 C LYS A 19 -6.947 -2.650 5.568 1.00 0.00 C ATOM 290 O LYS A 19 -7.083 -3.339 6.567 1.00 0.00 O ATOM 291 CB LYS A 19 -6.536 -0.143 5.810 1.00 0.00 C ATOM 292 CG LYS A 19 -7.471 -0.022 7.045 1.00 0.00 C ATOM 293 CD LYS A 19 -8.872 -0.680 6.841 1.00 0.00 C ATOM 294 CE LYS A 19 -10.023 0.239 7.334 1.00 0.00 C ATOM 295 NZ LYS A 19 -9.815 0.644 8.738 1.00 0.00 N ATOM 0 H LYS A 19 -5.327 -0.718 3.742 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.233 -1.755 6.414 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.730 0.583 5.914 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.101 0.133 4.919 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.985 -0.484 7.904 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.607 1.033 7.285 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.016 -0.906 5.785 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.909 -1.628 7.378 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.082 1.125 6.702 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.975 -0.283 7.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.719 0.956 9.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.450 -0.164 9.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.129 1.425 8.776 1.00 0.00 H new ATOM 309 N LYS A 20 -7.687 -2.837 4.450 1.00 0.00 N ATOM 310 CA LYS A 20 -8.743 -3.850 4.438 1.00 0.00 C ATOM 311 C LYS A 20 -8.141 -5.211 4.718 1.00 0.00 C ATOM 312 O LYS A 20 -8.659 -5.926 5.562 1.00 0.00 O ATOM 313 CB LYS A 20 -9.522 -3.896 3.093 1.00 0.00 C ATOM 314 CG LYS A 20 -10.350 -2.602 2.844 1.00 0.00 C ATOM 315 CD LYS A 20 -11.085 -2.655 1.476 1.00 0.00 C ATOM 316 CE LYS A 20 -11.843 -1.340 1.143 1.00 0.00 C ATOM 317 NZ LYS A 20 -12.992 -1.121 2.047 1.00 0.00 N ATOM 0 H LYS A 20 -7.572 -2.317 3.580 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.458 -3.577 5.215 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.818 -4.037 2.273 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -10.190 -4.758 3.092 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -11.078 -2.474 3.645 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.690 -1.735 2.871 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.360 -2.860 0.688 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.792 -3.484 1.482 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.157 -0.497 1.218 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.194 -1.375 0.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.471 -0.234 1.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.660 -1.913 1.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.655 -1.062 3.029 1.00 0.00 H new ATOM 331 N ALA A 21 -7.044 -5.583 4.020 1.00 0.00 N ATOM 332 CA ALA A 21 -6.419 -6.883 4.264 1.00 0.00 C ATOM 333 C ALA A 21 -6.031 -7.017 5.721 1.00 0.00 C ATOM 334 O ALA A 21 -6.259 -8.072 6.293 1.00 0.00 O ATOM 335 CB ALA A 21 -5.149 -7.065 3.390 1.00 0.00 C ATOM 0 H ALA A 21 -6.591 -5.013 3.305 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.147 -7.651 4.002 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.705 -8.040 3.592 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.420 -7.001 2.336 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.429 -6.282 3.627 1.00 0.00 H new ATOM 341 N GLY A 22 -5.448 -5.952 6.320 1.00 0.00 N ATOM 342 CA GLY A 22 -5.023 -5.991 7.722 1.00 0.00 C ATOM 343 C GLY A 22 -3.527 -5.788 7.801 1.00 0.00 C ATOM 344 O GLY A 22 -2.819 -6.655 8.294 1.00 0.00 O ATOM 0 H GLY A 22 -5.266 -5.065 5.850 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.536 -5.216 8.290 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.295 -6.947 8.169 1.00 0.00 H new ATOM 348 N MET A 23 -3.046 -4.627 7.299 1.00 0.00 N ATOM 349 CA MET A 23 -1.614 -4.353 7.234 1.00 0.00 C ATOM 350 C MET A 23 -1.261 -3.365 8.315 1.00 0.00 C ATOM 351 O MET A 23 -2.066 -2.486 8.577 1.00 0.00 O ATOM 352 CB MET A 23 -1.245 -3.778 5.842 1.00 0.00 C ATOM 353 CG MET A 23 -1.452 -4.836 4.723 1.00 0.00 C ATOM 354 SD MET A 23 -0.006 -5.936 4.606 1.00 0.00 S ATOM 355 CE MET A 23 -0.510 -6.942 3.178 1.00 0.00 C ATOM 0 H MET A 23 -3.635 -3.876 6.938 1.00 0.00 H new ATOM 0 HA MET A 23 -1.054 -5.276 7.383 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.858 -2.901 5.634 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.206 -3.448 5.846 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.346 -5.423 4.931 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.614 -4.336 3.768 1.00 0.00 H new ATOM 0 HE1 MET A 23 0.264 -7.678 2.960 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.444 -7.455 3.406 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.652 -6.297 2.311 1.00 0.00 H new ATOM 365 N ARG A 24 -0.069 -3.488 8.941 1.00 0.00 N ATOM 366 CA ARG A 24 0.321 -2.525 9.959 1.00 0.00 C ATOM 367 C ARG A 24 0.825 -1.277 9.269 1.00 0.00 C ATOM 368 O ARG A 24 0.703 -0.227 9.882 1.00 0.00 O ATOM 369 CB ARG A 24 1.378 -3.135 10.917 1.00 0.00 C ATOM 370 CG ARG A 24 1.668 -2.242 12.154 1.00 0.00 C ATOM 371 CD ARG A 24 2.596 -2.970 13.166 1.00 0.00 C ATOM 372 NE ARG A 24 2.759 -2.212 14.407 1.00 0.00 N ATOM 373 CZ ARG A 24 3.395 -2.678 15.457 1.00 0.00 C ATOM 374 NH1 ARG A 24 3.983 -3.849 15.509 1.00 0.00 N ATOM 375 NH2 ARG A 24 3.418 -1.891 16.500 1.00 0.00 N ATOM 0 H ARG A 24 0.611 -4.225 8.758 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.537 -2.261 10.578 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.032 -4.112 11.255 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.306 -3.297 10.368 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.135 -1.311 11.833 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.730 -1.976 12.642 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.183 -3.953 13.394 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.573 -3.132 12.710 1.00 0.00 H new ATOM 0 HE ARG A 24 2.359 -1.275 14.459 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.965 -4.465 14.697 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.459 -4.143 16.362 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.960 -0.981 16.462 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.894 -2.187 17.352 1.00 0.00 H new ATOM 389 N PHE A 25 1.367 -1.350 8.020 1.00 0.00 N ATOM 390 CA PHE A 25 1.771 -0.119 7.325 1.00 0.00 C ATOM 391 C PHE A 25 1.334 -0.094 5.873 1.00 0.00 C ATOM 392 O PHE A 25 1.090 -1.157 5.324 1.00 0.00 O ATOM 393 CB PHE A 25 3.302 0.090 7.427 1.00 0.00 C ATOM 394 CG PHE A 25 3.694 0.440 8.870 1.00 0.00 C ATOM 395 CD1 PHE A 25 3.672 1.774 9.296 1.00 0.00 C ATOM 396 CD2 PHE A 25 4.078 -0.556 9.775 1.00 0.00 C ATOM 397 CE1 PHE A 25 4.041 2.107 10.602 1.00 0.00 C ATOM 398 CE2 PHE A 25 4.451 -0.227 11.081 1.00 0.00 C ATOM 399 CZ PHE A 25 4.432 1.106 11.497 1.00 0.00 C ATOM 0 H PHE A 25 1.525 -2.214 7.502 1.00 0.00 H new ATOM 0 HA PHE A 25 1.261 0.703 7.827 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.822 -0.814 7.110 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.613 0.889 6.754 1.00 0.00 H new ATOM 0 HD1 PHE A 25 3.368 2.551 8.610 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.086 -1.589 9.461 1.00 0.00 H new ATOM 0 HE1 PHE A 25 4.024 3.139 10.921 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.754 -1.003 11.768 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.718 1.363 12.506 1.00 0.00 H new ATOM 409 N GLY A 26 1.235 1.119 5.259 1.00 0.00 N ATOM 410 CA GLY A 26 0.685 1.266 3.910 1.00 0.00 C ATOM 411 C GLY A 26 1.322 2.426 3.172 1.00 0.00 C ATOM 412 O GLY A 26 0.933 3.545 3.468 1.00 0.00 O ATOM 0 H GLY A 26 1.532 1.996 5.687 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.845 0.345 3.349 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.392 1.420 3.970 1.00 0.00 H new ATOM 416 N LYS A 27 2.287 2.202 2.239 1.00 0.00 N ATOM 417 CA LYS A 27 2.921 3.322 1.531 1.00 0.00 C ATOM 418 C LYS A 27 2.953 3.055 0.039 1.00 0.00 C ATOM 419 O LYS A 27 2.817 1.894 -0.315 1.00 0.00 O ATOM 420 CB LYS A 27 4.402 3.498 1.986 1.00 0.00 C ATOM 421 CG LYS A 27 4.572 3.832 3.498 1.00 0.00 C ATOM 422 CD LYS A 27 4.553 2.615 4.473 1.00 0.00 C ATOM 423 CE LYS A 27 5.928 1.912 4.666 1.00 0.00 C ATOM 424 NZ LYS A 27 6.463 1.259 3.455 1.00 0.00 N ATOM 0 H LYS A 27 2.628 1.278 1.973 1.00 0.00 H new ATOM 0 HA LYS A 27 2.338 4.215 1.758 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.949 2.582 1.764 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.859 4.293 1.397 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.515 4.362 3.629 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.777 4.518 3.790 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.193 2.952 5.445 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.835 1.883 4.104 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.652 2.649 5.015 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.831 1.164 5.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.277 0.664 3.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.724 0.667 3.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.766 1.985 2.774 1.00 0.00 H new ATOM 438 N CYS A 28 3.165 4.084 -0.830 1.00 0.00 N ATOM 439 CA CYS A 28 3.520 3.830 -2.235 1.00 0.00 C ATOM 440 C CYS A 28 4.856 4.478 -2.525 1.00 0.00 C ATOM 441 O CYS A 28 5.088 5.553 -1.997 1.00 0.00 O ATOM 442 CB CYS A 28 2.525 4.300 -3.337 1.00 0.00 C ATOM 443 SG CYS A 28 3.062 3.514 -4.909 1.00 0.00 S ATOM 0 H CYS A 28 3.096 5.070 -0.580 1.00 0.00 H new ATOM 0 HA CYS A 28 3.517 2.742 -2.302 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.505 4.007 -3.087 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.532 5.386 -3.426 1.00 0.00 H new ATOM 448 N MET A 29 5.712 3.849 -3.370 1.00 0.00 N ATOM 449 CA MET A 29 6.903 4.504 -3.895 1.00 0.00 C ATOM 450 C MET A 29 6.568 4.721 -5.354 1.00 0.00 C ATOM 451 O MET A 29 6.214 3.726 -5.965 1.00 0.00 O ATOM 452 CB MET A 29 8.144 3.581 -3.798 1.00 0.00 C ATOM 453 CG MET A 29 8.523 3.235 -2.336 1.00 0.00 C ATOM 454 SD MET A 29 9.126 4.731 -1.483 1.00 0.00 S ATOM 455 CE MET A 29 7.960 4.851 -0.093 1.00 0.00 C ATOM 0 H MET A 29 5.586 2.890 -3.693 1.00 0.00 H new ATOM 0 HA MET A 29 7.144 5.415 -3.348 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.949 2.659 -4.346 1.00 0.00 H new ATOM 0 HB3 MET A 29 8.991 4.067 -4.283 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.657 2.831 -1.812 1.00 0.00 H new ATOM 0 HG3 MET A 29 9.292 2.463 -2.323 1.00 0.00 H new ATOM 0 HE1 MET A 29 8.029 5.842 0.355 1.00 0.00 H new ATOM 0 HE2 MET A 29 6.945 4.686 -0.454 1.00 0.00 H new ATOM 0 HE3 MET A 29 8.206 4.097 0.654 1.00 0.00 H new ATOM 465 N ASN A 30 6.650 5.964 -5.893 1.00 0.00 N ATOM 466 CA ASN A 30 6.112 6.250 -7.223 1.00 0.00 C ATOM 467 C ASN A 30 6.374 5.106 -8.178 1.00 0.00 C ATOM 468 O ASN A 30 7.442 5.060 -8.768 1.00 0.00 O ATOM 469 CB ASN A 30 6.675 7.586 -7.777 1.00 0.00 C ATOM 470 CG ASN A 30 6.038 7.912 -9.108 1.00 0.00 C ATOM 471 OD1 ASN A 30 5.089 8.681 -9.135 1.00 0.00 O ATOM 472 ND2 ASN A 30 6.527 7.341 -10.232 1.00 0.00 N ATOM 0 H ASN A 30 7.078 6.764 -5.427 1.00 0.00 H new ATOM 0 HA ASN A 30 5.032 6.359 -7.129 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.484 8.391 -7.068 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.756 7.513 -7.892 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.102 7.548 -11.136 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.321 6.703 -10.176 1.00 0.00 H new ATOM 479 N GLY A 31 5.408 4.167 -8.321 1.00 0.00 N ATOM 480 CA GLY A 31 5.623 2.988 -9.148 1.00 0.00 C ATOM 481 C GLY A 31 4.855 1.829 -8.554 1.00 0.00 C ATOM 482 O GLY A 31 3.825 1.477 -9.109 1.00 0.00 O ATOM 0 H GLY A 31 4.491 4.214 -7.876 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.291 3.177 -10.169 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.686 2.751 -9.198 1.00 0.00 H new ATOM 486 N LYS A 32 5.332 1.252 -7.423 1.00 0.00 N ATOM 487 CA LYS A 32 4.705 0.055 -6.852 1.00 0.00 C ATOM 488 C LYS A 32 4.347 0.289 -5.406 1.00 0.00 C ATOM 489 O LYS A 32 4.898 1.222 -4.842 1.00 0.00 O ATOM 490 CB LYS A 32 5.701 -1.129 -6.949 1.00 0.00 C ATOM 491 CG LYS A 32 6.093 -1.407 -8.429 1.00 0.00 C ATOM 492 CD LYS A 32 7.006 -2.657 -8.595 1.00 0.00 C ATOM 493 CE LYS A 32 8.525 -2.375 -8.431 1.00 0.00 C ATOM 494 NZ LYS A 32 8.860 -1.817 -7.104 1.00 0.00 N ATOM 0 H LYS A 32 6.138 1.597 -6.902 1.00 0.00 H new ATOM 0 HA LYS A 32 3.795 -0.172 -7.407 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.596 -0.905 -6.368 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.253 -2.022 -6.514 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.187 -1.546 -9.019 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.606 -0.534 -8.833 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.708 -3.408 -7.863 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.834 -3.088 -9.581 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.081 -3.300 -8.583 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.847 -1.679 -9.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.872 -1.960 -6.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.646 -0.799 -7.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.298 -2.298 -6.373 1.00 0.00 H new ATOM 508 N CYS A 33 3.445 -0.534 -4.808 1.00 0.00 N ATOM 509 CA CYS A 33 3.026 -0.312 -3.423 1.00 0.00 C ATOM 510 C CYS A 33 3.678 -1.280 -2.464 1.00 0.00 C ATOM 511 O CYS A 33 3.931 -2.412 -2.844 1.00 0.00 O ATOM 512 CB CYS A 33 1.480 -0.230 -3.279 1.00 0.00 C ATOM 513 SG CYS A 33 0.987 1.408 -3.919 1.00 0.00 S ATOM 0 H CYS A 33 3.010 -1.337 -5.262 1.00 0.00 H new ATOM 0 HA CYS A 33 3.394 0.672 -3.132 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.995 -1.028 -3.841 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.181 -0.346 -2.237 1.00 0.00 H new ATOM 518 N HIS A 34 3.968 -0.809 -1.222 1.00 0.00 N ATOM 519 CA HIS A 34 4.754 -1.572 -0.257 1.00 0.00 C ATOM 520 C HIS A 34 3.990 -1.571 1.048 1.00 0.00 C ATOM 521 O HIS A 34 4.016 -0.557 1.731 1.00 0.00 O ATOM 522 CB HIS A 34 6.128 -0.857 -0.110 1.00 0.00 C ATOM 523 CG HIS A 34 6.828 -0.971 -1.441 1.00 0.00 C ATOM 524 ND1 HIS A 34 6.708 -0.124 -2.482 1.00 0.00 N flip ATOM 525 CD2 HIS A 34 7.645 -1.951 -1.748 1.00 0.00 C flip ATOM 526 CE1 HIS A 34 7.556 -0.764 -3.453 1.00 0.00 C flip ATOM 527 NE2 HIS A 34 8.057 -1.808 -2.967 1.00 0.00 N flip ATOM 0 H HIS A 34 3.661 0.101 -0.879 1.00 0.00 H new ATOM 0 HA HIS A 34 4.922 -2.603 -0.568 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.991 0.189 0.166 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.721 -1.320 0.679 1.00 0.00 H new ATOM 0 HD2 HIS A 34 7.930 -2.754 -1.085 1.00 0.00 H new ATOM 0 HE1 HIS A 34 7.735 -0.400 -4.454 1.00 0.00 H new ATOM 0 HE2 HIS A 34 8.689 -2.443 -3.455 1.00 0.00 H new ATOM 535 N CYS A 35 3.305 -2.690 1.394 1.00 0.00 N ATOM 536 CA CYS A 35 2.594 -2.769 2.673 1.00 0.00 C ATOM 537 C CYS A 35 3.205 -3.840 3.543 1.00 0.00 C ATOM 538 O CYS A 35 3.938 -4.658 3.012 1.00 0.00 O ATOM 539 CB CYS A 35 1.083 -3.000 2.410 1.00 0.00 C ATOM 540 SG CYS A 35 0.443 -1.583 1.453 1.00 0.00 S ATOM 0 H CYS A 35 3.236 -3.526 0.814 1.00 0.00 H new ATOM 0 HA CYS A 35 2.692 -1.829 3.217 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.931 -3.929 1.860 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.544 -3.096 3.353 1.00 0.00 H new ATOM 545 N THR A 36 2.933 -3.830 4.875 1.00 0.00 N ATOM 546 CA THR A 36 3.534 -4.814 5.780 1.00 0.00 C ATOM 547 C THR A 36 2.445 -5.380 6.668 1.00 0.00 C ATOM 548 O THR A 36 1.630 -4.565 7.078 1.00 0.00 O ATOM 549 CB THR A 36 4.667 -4.172 6.628 1.00 0.00 C ATOM 550 OG1 THR A 36 4.126 -3.260 7.593 1.00 0.00 O ATOM 551 CG2 THR A 36 5.655 -3.384 5.729 1.00 0.00 C ATOM 0 H THR A 36 2.312 -3.160 5.328 1.00 0.00 H new ATOM 0 HA THR A 36 3.986 -5.618 5.198 1.00 0.00 H new ATOM 0 HB THR A 36 5.189 -4.986 7.131 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.855 -2.868 8.117 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.438 -2.945 6.347 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.104 -4.060 5.001 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.119 -2.592 5.206 1.00 0.00 H new ATOM 559 N PRO A 37 2.387 -6.707 6.976 1.00 0.00 N ATOM 560 CA PRO A 37 1.220 -7.272 7.642 1.00 0.00 C ATOM 561 C PRO A 37 1.135 -6.875 9.093 1.00 0.00 C ATOM 562 O PRO A 37 2.124 -6.391 9.620 1.00 0.00 O ATOM 563 CB PRO A 37 1.513 -8.786 7.505 1.00 0.00 C ATOM 564 CG PRO A 37 3.056 -8.847 7.517 1.00 0.00 C ATOM 565 CD PRO A 37 3.455 -7.639 6.638 1.00 0.00 C ATOM 0 HA PRO A 37 0.272 -6.940 7.218 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.081 -9.356 8.327 1.00 0.00 H new ATOM 0 HB3 PRO A 37 1.101 -9.194 6.582 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.456 -8.761 8.527 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.427 -9.786 7.106 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.441 -7.250 6.890 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.471 -7.885 5.576 1.00 0.00 H new ATOM 573 N LYS A 38 -0.040 -7.094 9.735 1.00 0.00 N ATOM 574 CA LYS A 38 -0.166 -6.870 11.174 1.00 0.00 C ATOM 575 C LYS A 38 -0.440 -8.202 11.825 1.00 0.00 C ATOM 576 O LYS A 38 0.328 -8.680 12.644 1.00 0.00 O ATOM 577 CB LYS A 38 -1.339 -5.895 11.461 1.00 0.00 C ATOM 578 CG LYS A 38 -1.412 -5.516 12.967 1.00 0.00 C ATOM 579 CD LYS A 38 -2.363 -4.322 13.259 1.00 0.00 C ATOM 580 CE LYS A 38 -3.823 -4.563 12.790 1.00 0.00 C ATOM 581 NZ LYS A 38 -3.936 -4.534 11.317 1.00 0.00 N ATOM 582 OXT LYS A 38 -1.543 -8.870 11.500 1.00 0.00 O ATOM 0 H LYS A 38 -0.892 -7.419 9.278 1.00 0.00 H new ATOM 0 HA LYS A 38 0.750 -6.431 11.570 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.217 -4.992 10.863 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.279 -6.355 11.155 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -1.745 -6.384 13.536 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.411 -5.268 13.320 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.363 -4.121 14.330 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -1.975 -3.430 12.767 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -4.170 -5.527 13.163 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -4.474 -3.801 13.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -4.773 -3.980 11.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -3.084 -4.096 10.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -4.031 -5.505 10.957 1.00 0.00 H new TER 596 LYS A 38