USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 303 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 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 29 MET CE :methyl 166:sc= -0.22 (180deg=-0.593) USER MOD Single : A 5 ASN : amide:sc= -0.0464 K(o=-0.046,f=-2.4!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -169:sc= -0.033 (180deg=-0.274) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.515 K(o=0.51,f=-5.2!) USER MOD Single : A 19 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0119) 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 30 ASN : amide:sc= -0.0984 X(o=-0.098,f=-0.012) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS :FLIP no HD1:sc= -0.255 F(o=-1.3,f=-0.26) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -176:sc=-0.00613 (180deg=-0.0405) USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 4.489 -7.514 2.048 1.00 0.00 N ATOM 11 CA VAL A 2 3.608 -7.993 0.981 1.00 0.00 C ATOM 12 C VAL A 2 3.836 -7.052 -0.185 1.00 0.00 C ATOM 13 O VAL A 2 3.200 -6.011 -0.226 1.00 0.00 O ATOM 14 CB VAL A 2 2.140 -8.022 1.503 1.00 0.00 C ATOM 15 CG1 VAL A 2 1.130 -8.315 0.359 1.00 0.00 C ATOM 16 CG2 VAL A 2 1.981 -9.091 2.621 1.00 0.00 C ATOM 0 HA VAL A 2 3.816 -9.013 0.658 1.00 0.00 H new ATOM 0 HB VAL A 2 1.921 -7.034 1.909 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.117 -8.327 0.762 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.208 -7.539 -0.403 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.355 -9.284 -0.086 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.950 -9.098 2.974 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.235 -10.074 2.224 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.647 -8.852 3.450 1.00 0.00 H new ATOM 26 N ILE A 3 4.755 -7.378 -1.127 1.00 0.00 N ATOM 27 CA ILE A 3 5.043 -6.452 -2.225 1.00 0.00 C ATOM 28 C ILE A 3 3.899 -6.533 -3.204 1.00 0.00 C ATOM 29 O ILE A 3 3.374 -7.625 -3.367 1.00 0.00 O ATOM 30 CB ILE A 3 6.389 -6.779 -2.950 1.00 0.00 C ATOM 31 CG1 ILE A 3 7.587 -6.661 -1.956 1.00 0.00 C ATOM 32 CG2 ILE A 3 6.592 -5.864 -4.194 1.00 0.00 C ATOM 33 CD1 ILE A 3 8.931 -7.206 -2.513 1.00 0.00 C ATOM 0 H ILE A 3 5.288 -8.247 -1.142 1.00 0.00 H new ATOM 0 HA ILE A 3 5.149 -5.447 -1.817 1.00 0.00 H new ATOM 0 HB ILE A 3 6.346 -7.808 -3.306 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.717 -5.614 -1.684 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.340 -7.200 -1.041 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.536 -6.113 -4.679 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.772 -6.017 -4.896 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.610 -4.821 -3.879 1.00 0.00 H new ATOM 0 HD11 ILE A 3 9.711 -7.087 -1.761 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.822 -8.262 -2.758 1.00 0.00 H new ATOM 0 HD13 ILE A 3 9.204 -6.652 -3.411 1.00 0.00 H new ATOM 45 N ILE A 4 3.515 -5.412 -3.869 1.00 0.00 N ATOM 46 CA ILE A 4 2.505 -5.478 -4.926 1.00 0.00 C ATOM 47 C ILE A 4 2.945 -4.591 -6.084 1.00 0.00 C ATOM 48 O ILE A 4 3.256 -3.432 -5.855 1.00 0.00 O ATOM 49 CB ILE A 4 1.068 -5.168 -4.398 1.00 0.00 C ATOM 50 CG1 ILE A 4 0.999 -3.784 -3.684 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.583 -6.314 -3.460 1.00 0.00 C ATOM 52 CD1 ILE A 4 -0.434 -3.363 -3.260 1.00 0.00 C ATOM 0 H ILE A 4 3.886 -4.479 -3.689 1.00 0.00 H new ATOM 0 HA ILE A 4 2.432 -6.500 -5.298 1.00 0.00 H new ATOM 0 HB ILE A 4 0.397 -5.113 -5.256 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.635 -3.811 -2.799 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.409 -3.023 -4.348 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.420 -6.088 -3.098 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.566 -7.254 -4.012 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.263 -6.403 -2.613 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.397 -2.390 -2.770 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.071 -3.302 -4.142 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -0.841 -4.102 -2.569 1.00 0.00 H new ATOM 64 N ASN A 5 2.998 -5.118 -7.333 1.00 0.00 N ATOM 65 CA ASN A 5 3.474 -4.329 -8.470 1.00 0.00 C ATOM 66 C ASN A 5 2.264 -3.762 -9.170 1.00 0.00 C ATOM 67 O ASN A 5 1.838 -4.330 -10.163 1.00 0.00 O ATOM 68 CB ASN A 5 4.334 -5.198 -9.431 1.00 0.00 C ATOM 69 CG ASN A 5 5.609 -5.684 -8.783 1.00 0.00 C ATOM 70 OD1 ASN A 5 5.815 -5.455 -7.601 1.00 0.00 O ATOM 71 ND2 ASN A 5 6.490 -6.365 -9.548 1.00 0.00 N ATOM 0 H ASN A 5 2.719 -6.071 -7.565 1.00 0.00 H new ATOM 0 HA ASN A 5 4.118 -3.519 -8.128 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.749 -6.056 -9.763 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.580 -4.617 -10.320 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.361 -6.707 -9.142 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.284 -6.538 -10.532 1.00 0.00 H new ATOM 78 N VAL A 6 1.703 -2.644 -8.649 1.00 0.00 N ATOM 79 CA VAL A 6 0.509 -2.046 -9.247 1.00 0.00 C ATOM 80 C VAL A 6 0.794 -0.590 -9.531 1.00 0.00 C ATOM 81 O VAL A 6 1.460 0.024 -8.712 1.00 0.00 O ATOM 82 CB VAL A 6 -0.681 -2.232 -8.262 1.00 0.00 C ATOM 83 CG1 VAL A 6 -1.975 -1.561 -8.799 1.00 0.00 C ATOM 84 CG2 VAL A 6 -0.928 -3.744 -7.995 1.00 0.00 C ATOM 0 H VAL A 6 2.059 -2.153 -7.829 1.00 0.00 H new ATOM 0 HA VAL A 6 0.244 -2.527 -10.189 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.417 -1.743 -7.324 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.785 -1.711 -8.086 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.802 -0.493 -8.933 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.246 -2.008 -9.756 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.763 -3.860 -7.304 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.161 -4.246 -8.934 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.033 -4.188 -7.559 1.00 0.00 H new ATOM 94 N LYS A 7 0.325 -0.011 -10.664 1.00 0.00 N ATOM 95 CA LYS A 7 0.653 1.383 -10.955 1.00 0.00 C ATOM 96 C LYS A 7 0.028 2.201 -9.845 1.00 0.00 C ATOM 97 O LYS A 7 -1.178 2.357 -9.891 1.00 0.00 O ATOM 98 CB LYS A 7 0.230 1.816 -12.400 1.00 0.00 C ATOM 99 CG LYS A 7 -1.303 1.910 -12.688 1.00 0.00 C ATOM 100 CD LYS A 7 -1.910 3.342 -12.563 1.00 0.00 C ATOM 101 CE LYS A 7 -1.570 4.280 -13.752 1.00 0.00 C ATOM 102 NZ LYS A 7 -2.248 5.581 -13.574 1.00 0.00 N ATOM 0 H LYS A 7 -0.258 -0.476 -11.359 1.00 0.00 H new ATOM 0 HA LYS A 7 1.731 1.546 -10.967 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.675 2.790 -12.607 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.666 1.110 -13.107 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.492 1.538 -13.695 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.828 1.248 -12.000 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.994 3.260 -12.477 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.551 3.798 -11.640 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.492 4.427 -13.814 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.884 3.822 -14.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.017 6.205 -14.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.277 5.434 -13.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.928 6.021 -12.687 1.00 0.00 H new ATOM 116 N CYS A 8 0.762 2.733 -8.835 1.00 0.00 N ATOM 117 CA CYS A 8 0.107 3.624 -7.864 1.00 0.00 C ATOM 118 C CYS A 8 0.283 4.999 -8.407 1.00 0.00 C ATOM 119 O CYS A 8 1.144 5.184 -9.257 1.00 0.00 O ATOM 120 CB CYS A 8 0.701 3.719 -6.425 1.00 0.00 C ATOM 121 SG CYS A 8 2.020 4.960 -6.065 1.00 0.00 S ATOM 0 H CYS A 8 1.757 2.568 -8.681 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.899 3.220 -7.755 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.126 3.915 -5.743 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.099 2.737 -6.170 1.00 0.00 H new ATOM 126 N LYS A 9 -0.467 5.956 -7.819 1.00 0.00 N ATOM 127 CA LYS A 9 -0.024 7.335 -7.835 1.00 0.00 C ATOM 128 C LYS A 9 0.113 7.858 -6.423 1.00 0.00 C ATOM 129 O LYS A 9 1.083 8.561 -6.164 1.00 0.00 O ATOM 130 CB LYS A 9 -1.005 8.192 -8.669 1.00 0.00 C ATOM 131 CG LYS A 9 -0.479 9.644 -8.879 1.00 0.00 C ATOM 132 CD LYS A 9 -1.513 10.584 -9.566 1.00 0.00 C ATOM 133 CE LYS A 9 -1.873 10.149 -11.012 1.00 0.00 C ATOM 134 NZ LYS A 9 -0.654 9.982 -11.828 1.00 0.00 N ATOM 0 H LYS A 9 -1.355 5.790 -7.344 1.00 0.00 H new ATOM 0 HA LYS A 9 0.958 7.395 -8.304 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.164 7.720 -9.639 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.973 8.226 -8.168 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.202 10.065 -7.913 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.427 9.610 -9.483 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.422 10.613 -8.966 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.113 11.598 -9.588 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.430 9.213 -10.987 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.523 10.895 -11.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.918 9.875 -12.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.045 10.818 -11.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.139 9.135 -11.514 1.00 0.00 H new ATOM 148 N ILE A 10 -0.850 7.563 -5.498 1.00 0.00 N ATOM 149 CA ILE A 10 -0.857 8.150 -4.154 1.00 0.00 C ATOM 150 C ILE A 10 -0.862 7.117 -3.015 1.00 0.00 C ATOM 151 O ILE A 10 -1.414 6.021 -3.084 1.00 0.00 O ATOM 152 CB ILE A 10 -2.036 9.186 -4.042 1.00 0.00 C ATOM 153 CG1 ILE A 10 -3.366 8.616 -4.625 1.00 0.00 C ATOM 154 CG2 ILE A 10 -1.659 10.527 -4.759 1.00 0.00 C ATOM 155 CD1 ILE A 10 -4.654 9.351 -4.164 1.00 0.00 C ATOM 0 H ILE A 10 -1.623 6.921 -5.675 1.00 0.00 H new ATOM 0 HA ILE A 10 0.090 8.674 -4.022 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.197 9.383 -2.982 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.314 8.654 -5.713 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.446 7.565 -4.346 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.486 11.231 -4.671 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.770 10.951 -4.293 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.458 10.332 -5.813 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.525 8.882 -4.622 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.739 9.291 -3.079 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.604 10.397 -4.467 1.00 0.00 H new ATOM 167 N SER A 11 -0.201 7.496 -1.899 1.00 0.00 N ATOM 168 CA SER A 11 -0.083 6.591 -0.758 1.00 0.00 C ATOM 169 C SER A 11 -1.451 6.323 -0.194 1.00 0.00 C ATOM 170 O SER A 11 -1.647 5.213 0.273 1.00 0.00 O ATOM 171 CB SER A 11 0.843 7.145 0.355 1.00 0.00 C ATOM 172 OG SER A 11 2.153 7.340 -0.205 1.00 0.00 O ATOM 0 H SER A 11 0.247 8.404 -1.774 1.00 0.00 H new ATOM 0 HA SER A 11 0.371 5.668 -1.119 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.451 8.086 0.742 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.888 6.450 1.193 1.00 0.00 H new ATOM 0 HG SER A 11 2.754 7.692 0.484 1.00 0.00 H new ATOM 178 N ARG A 12 -2.422 7.264 -0.219 1.00 0.00 N ATOM 179 CA ARG A 12 -3.745 6.927 0.309 1.00 0.00 C ATOM 180 C ARG A 12 -4.398 5.840 -0.523 1.00 0.00 C ATOM 181 O ARG A 12 -5.030 4.976 0.064 1.00 0.00 O ATOM 182 CB ARG A 12 -4.667 8.181 0.360 1.00 0.00 C ATOM 183 CG ARG A 12 -6.077 7.924 0.976 1.00 0.00 C ATOM 184 CD ARG A 12 -6.050 7.656 2.510 1.00 0.00 C ATOM 185 NE ARG A 12 -7.352 7.242 3.032 1.00 0.00 N ATOM 186 CZ ARG A 12 -7.594 7.057 4.308 1.00 0.00 C ATOM 187 NH1 ARG A 12 -6.712 7.223 5.265 1.00 0.00 N ATOM 188 NH2 ARG A 12 -8.809 6.675 4.603 1.00 0.00 N ATOM 0 H ARG A 12 -2.317 8.212 -0.581 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.607 6.557 1.325 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.169 8.959 0.938 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.792 8.566 -0.652 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.713 8.787 0.778 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.533 7.070 0.475 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.313 6.883 2.727 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.726 8.559 3.027 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.112 7.089 2.369 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.762 7.516 5.038 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.977 7.059 6.236 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.496 6.540 3.861 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.070 6.512 5.575 1.00 0.00 H new ATOM 202 N GLN A 13 -4.282 5.843 -1.871 1.00 0.00 N ATOM 203 CA GLN A 13 -5.020 4.856 -2.666 1.00 0.00 C ATOM 204 C GLN A 13 -4.478 3.463 -2.471 1.00 0.00 C ATOM 205 O GLN A 13 -5.269 2.546 -2.626 1.00 0.00 O ATOM 206 CB GLN A 13 -5.160 5.119 -4.195 1.00 0.00 C ATOM 207 CG GLN A 13 -3.930 4.655 -5.031 1.00 0.00 C ATOM 208 CD GLN A 13 -4.047 5.079 -6.475 1.00 0.00 C ATOM 209 OE1 GLN A 13 -3.300 5.954 -6.887 1.00 0.00 O ATOM 210 NE2 GLN A 13 -4.964 4.484 -7.266 1.00 0.00 N ATOM 0 H GLN A 13 -3.707 6.493 -2.407 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.027 4.963 -2.262 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.050 4.607 -4.562 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.316 6.186 -4.357 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.019 5.072 -4.601 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -3.840 3.570 -4.976 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -5.570 3.757 -6.886 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.051 4.761 -8.244 1.00 0.00 H new ATOM 219 N CYS A 14 -3.174 3.270 -2.159 1.00 0.00 N ATOM 220 CA CYS A 14 -2.740 1.919 -1.760 1.00 0.00 C ATOM 221 C CYS A 14 -2.984 1.614 -0.293 1.00 0.00 C ATOM 222 O CYS A 14 -3.018 0.450 0.081 1.00 0.00 O ATOM 223 CB CYS A 14 -1.245 1.683 -2.028 1.00 0.00 C ATOM 224 SG CYS A 14 -0.905 1.795 -3.801 1.00 0.00 S ATOM 0 H CYS A 14 -2.448 3.986 -2.174 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.350 1.257 -2.374 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.650 2.420 -1.489 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.951 0.702 -1.655 1.00 0.00 H new ATOM 229 N LEU A 15 -3.139 2.639 0.578 1.00 0.00 N ATOM 230 CA LEU A 15 -3.385 2.399 1.992 1.00 0.00 C ATOM 231 C LEU A 15 -4.749 1.763 2.136 1.00 0.00 C ATOM 232 O LEU A 15 -4.856 0.873 2.964 1.00 0.00 O ATOM 233 CB LEU A 15 -3.237 3.728 2.787 1.00 0.00 C ATOM 234 CG LEU A 15 -3.635 3.668 4.285 1.00 0.00 C ATOM 235 CD1 LEU A 15 -2.913 2.531 5.063 1.00 0.00 C ATOM 236 CD2 LEU A 15 -3.327 5.030 4.968 1.00 0.00 C ATOM 0 H LEU A 15 -3.096 3.624 0.316 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.651 1.711 2.412 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.200 4.056 2.719 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.845 4.490 2.300 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.703 3.454 4.315 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.234 2.542 6.105 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.163 1.569 4.616 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.835 2.684 5.014 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.609 4.982 6.020 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.261 5.245 4.887 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.895 5.820 4.476 1.00 0.00 H new ATOM 248 N GLU A 16 -5.809 2.138 1.380 1.00 0.00 N ATOM 249 CA GLU A 16 -7.091 1.446 1.570 1.00 0.00 C ATOM 250 C GLU A 16 -6.946 -0.070 1.436 1.00 0.00 C ATOM 251 O GLU A 16 -7.210 -0.728 2.430 1.00 0.00 O ATOM 252 CB GLU A 16 -8.297 1.959 0.725 1.00 0.00 C ATOM 253 CG GLU A 16 -8.844 3.346 1.174 1.00 0.00 C ATOM 254 CD GLU A 16 -7.857 4.457 0.929 1.00 0.00 C ATOM 255 OE1 GLU A 16 -7.704 4.863 -0.254 1.00 0.00 O ATOM 256 OE2 GLU A 16 -7.234 4.936 1.915 1.00 0.00 O ATOM 0 H GLU A 16 -5.802 2.874 0.674 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.353 1.705 2.596 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.994 2.021 -0.320 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.103 1.227 0.780 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.769 3.560 0.638 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.091 3.310 2.235 1.00 0.00 H new ATOM 263 N PRO A 17 -6.555 -0.718 0.309 1.00 0.00 N ATOM 264 CA PRO A 17 -6.536 -2.180 0.274 1.00 0.00 C ATOM 265 C PRO A 17 -5.512 -2.778 1.215 1.00 0.00 C ATOM 266 O PRO A 17 -5.733 -3.889 1.673 1.00 0.00 O ATOM 267 CB PRO A 17 -6.201 -2.437 -1.217 1.00 0.00 C ATOM 268 CG PRO A 17 -5.431 -1.169 -1.652 1.00 0.00 C ATOM 269 CD PRO A 17 -6.181 -0.031 -0.916 1.00 0.00 C ATOM 0 HA PRO A 17 -7.464 -2.643 0.608 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.595 -3.334 -1.341 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.104 -2.578 -1.810 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.382 -1.215 -1.360 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.455 -1.034 -2.733 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.544 0.834 -0.730 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.047 0.325 -1.474 1.00 0.00 H new ATOM 277 N CYS A 18 -4.395 -2.089 1.542 1.00 0.00 N ATOM 278 CA CYS A 18 -3.474 -2.651 2.532 1.00 0.00 C ATOM 279 C CYS A 18 -4.225 -2.827 3.843 1.00 0.00 C ATOM 280 O CYS A 18 -4.109 -3.845 4.517 1.00 0.00 O ATOM 281 CB CYS A 18 -2.242 -1.720 2.738 1.00 0.00 C ATOM 282 SG CYS A 18 -1.209 -1.446 1.254 1.00 0.00 S ATOM 0 H CYS A 18 -4.125 -1.186 1.152 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.105 -3.614 2.178 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.595 -0.753 3.098 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.615 -2.143 3.523 1.00 0.00 H new ATOM 287 N LYS A 19 -5.022 -1.815 4.250 1.00 0.00 N ATOM 288 CA LYS A 19 -5.718 -1.888 5.533 1.00 0.00 C ATOM 289 C LYS A 19 -6.771 -2.974 5.461 1.00 0.00 C ATOM 290 O LYS A 19 -6.880 -3.755 6.394 1.00 0.00 O ATOM 291 CB LYS A 19 -6.327 -0.510 5.922 1.00 0.00 C ATOM 292 CG LYS A 19 -6.657 -0.426 7.438 1.00 0.00 C ATOM 293 CD LYS A 19 -7.204 0.977 7.820 1.00 0.00 C ATOM 294 CE LYS A 19 -7.426 1.135 9.350 1.00 0.00 C ATOM 295 NZ LYS A 19 -6.169 1.108 10.127 1.00 0.00 N ATOM 0 H LYS A 19 -5.191 -0.962 3.717 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.007 -2.142 6.319 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.627 0.283 5.659 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.235 -0.339 5.343 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.393 -1.188 7.695 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.760 -0.640 8.020 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.506 1.741 7.477 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.146 1.150 7.300 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.943 2.076 9.540 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.079 0.336 9.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.377 1.285 11.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.719 0.176 10.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.525 1.844 9.772 1.00 0.00 H new ATOM 309 N LYS A 20 -7.539 -3.035 4.346 1.00 0.00 N ATOM 310 CA LYS A 20 -8.566 -4.069 4.182 1.00 0.00 C ATOM 311 C LYS A 20 -8.036 -5.432 4.565 1.00 0.00 C ATOM 312 O LYS A 20 -8.667 -6.103 5.368 1.00 0.00 O ATOM 313 CB LYS A 20 -9.044 -4.122 2.700 1.00 0.00 C ATOM 314 CG LYS A 20 -10.071 -5.247 2.389 1.00 0.00 C ATOM 315 CD LYS A 20 -10.379 -5.291 0.865 1.00 0.00 C ATOM 316 CE LYS A 20 -11.298 -6.477 0.461 1.00 0.00 C ATOM 317 NZ LYS A 20 -12.656 -6.376 1.029 1.00 0.00 N ATOM 0 H LYS A 20 -7.462 -2.386 3.563 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.398 -3.811 4.837 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.489 -3.161 2.441 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.174 -4.254 2.056 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.676 -6.209 2.715 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -10.991 -5.074 2.948 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.853 -4.355 0.569 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.442 -5.362 0.313 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.368 -6.521 -0.626 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.842 -7.411 0.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.221 -7.194 0.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.598 -6.362 2.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.107 -5.500 0.696 1.00 0.00 H new ATOM 331 N ALA A 21 -6.890 -5.868 3.993 1.00 0.00 N ATOM 332 CA ALA A 21 -6.412 -7.221 4.270 1.00 0.00 C ATOM 333 C ALA A 21 -6.070 -7.339 5.739 1.00 0.00 C ATOM 334 O ALA A 21 -6.612 -8.204 6.410 1.00 0.00 O ATOM 335 CB ALA A 21 -5.187 -7.590 3.390 1.00 0.00 C ATOM 0 H ALA A 21 -6.306 -5.319 3.362 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.206 -7.925 4.022 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.862 -8.603 3.626 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.465 -7.534 2.338 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.373 -6.892 3.588 1.00 0.00 H new ATOM 341 N GLY A 22 -5.175 -6.461 6.245 1.00 0.00 N ATOM 342 CA GLY A 22 -4.832 -6.476 7.672 1.00 0.00 C ATOM 343 C GLY A 22 -3.464 -5.885 7.942 1.00 0.00 C ATOM 344 O GLY A 22 -2.642 -6.502 8.609 1.00 0.00 O ATOM 0 H GLY A 22 -4.691 -5.751 5.696 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.583 -5.917 8.230 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.861 -7.502 8.039 1.00 0.00 H new ATOM 348 N MET A 23 -3.210 -4.670 7.402 1.00 0.00 N ATOM 349 CA MET A 23 -1.887 -4.071 7.492 1.00 0.00 C ATOM 350 C MET A 23 -1.907 -2.959 8.499 1.00 0.00 C ATOM 351 O MET A 23 -2.881 -2.224 8.539 1.00 0.00 O ATOM 352 CB MET A 23 -1.446 -3.510 6.120 1.00 0.00 C ATOM 353 CG MET A 23 -1.187 -4.620 5.059 1.00 0.00 C ATOM 354 SD MET A 23 -1.961 -6.245 5.329 1.00 0.00 S ATOM 355 CE MET A 23 -1.341 -7.113 3.854 1.00 0.00 C ATOM 0 H MET A 23 -3.901 -4.104 6.910 1.00 0.00 H new ATOM 0 HA MET A 23 -1.179 -4.840 7.801 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.214 -2.832 5.748 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.538 -2.921 6.250 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.523 -4.245 4.092 1.00 0.00 H new ATOM 0 HG3 MET A 23 -0.110 -4.770 4.986 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.717 -8.136 3.849 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.683 -6.597 2.957 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.251 -7.127 3.871 1.00 0.00 H new ATOM 365 N ARG A 24 -0.827 -2.827 9.298 1.00 0.00 N ATOM 366 CA ARG A 24 -0.743 -1.717 10.226 1.00 0.00 C ATOM 367 C ARG A 24 -0.155 -0.545 9.471 1.00 0.00 C ATOM 368 O ARG A 24 -0.428 0.558 9.920 1.00 0.00 O ATOM 369 CB ARG A 24 0.112 -2.149 11.444 1.00 0.00 C ATOM 370 CG ARG A 24 0.070 -1.197 12.674 1.00 0.00 C ATOM 371 CD ARG A 24 -1.145 -1.439 13.611 1.00 0.00 C ATOM 372 NE ARG A 24 -2.412 -0.991 13.033 1.00 0.00 N ATOM 373 CZ ARG A 24 -2.824 0.254 13.051 1.00 0.00 C ATOM 374 NH1 ARG A 24 -2.152 1.266 13.546 1.00 0.00 N ATOM 375 NH2 ARG A 24 -4.005 0.457 12.530 1.00 0.00 N ATOM 0 H ARG A 24 -0.030 -3.464 9.309 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.716 -1.419 10.616 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.218 -3.138 11.763 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.148 -2.247 11.120 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.989 -1.318 13.247 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.047 -0.165 12.323 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.213 -2.502 13.841 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.978 -0.919 14.554 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.010 -1.688 12.590 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.232 1.114 13.959 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.550 2.205 13.518 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -4.535 -0.326 12.147 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.397 1.398 12.506 1.00 0.00 H new ATOM 389 N PHE A 25 0.614 -0.727 8.355 1.00 0.00 N ATOM 390 CA PHE A 25 1.119 0.448 7.638 1.00 0.00 C ATOM 391 C PHE A 25 1.002 0.279 6.143 1.00 0.00 C ATOM 392 O PHE A 25 0.789 -0.833 5.686 1.00 0.00 O ATOM 393 CB PHE A 25 2.592 0.758 8.014 1.00 0.00 C ATOM 394 CG PHE A 25 2.841 0.398 9.485 1.00 0.00 C ATOM 395 CD1 PHE A 25 2.372 1.231 10.502 1.00 0.00 C ATOM 396 CD2 PHE A 25 3.533 -0.775 9.824 1.00 0.00 C ATOM 397 CE1 PHE A 25 2.580 0.888 11.843 1.00 0.00 C ATOM 398 CE2 PHE A 25 3.784 -1.092 11.157 1.00 0.00 C ATOM 399 CZ PHE A 25 3.309 -0.255 12.173 1.00 0.00 C ATOM 0 H PHE A 25 0.878 -1.631 7.962 1.00 0.00 H new ATOM 0 HA PHE A 25 0.497 1.289 7.944 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.267 0.192 7.372 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.805 1.814 7.848 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.848 2.142 10.254 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.874 -1.439 9.043 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.174 1.511 12.626 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.344 -1.981 11.406 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.506 -0.493 13.208 1.00 0.00 H new ATOM 409 N GLY A 26 1.153 1.382 5.370 1.00 0.00 N ATOM 410 CA GLY A 26 1.063 1.291 3.916 1.00 0.00 C ATOM 411 C GLY A 26 1.923 2.361 3.284 1.00 0.00 C ATOM 412 O GLY A 26 1.784 3.503 3.692 1.00 0.00 O ATOM 0 H GLY A 26 1.333 2.319 5.731 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.389 0.306 3.583 1.00 0.00 H new ATOM 0 HA3 GLY A 26 0.027 1.409 3.598 1.00 0.00 H new ATOM 416 N LYS A 27 2.805 2.015 2.314 1.00 0.00 N ATOM 417 CA LYS A 27 3.704 3.001 1.709 1.00 0.00 C ATOM 418 C LYS A 27 3.572 2.877 0.206 1.00 0.00 C ATOM 419 O LYS A 27 3.573 1.738 -0.235 1.00 0.00 O ATOM 420 CB LYS A 27 5.147 2.638 2.163 1.00 0.00 C ATOM 421 CG LYS A 27 6.249 3.614 1.669 1.00 0.00 C ATOM 422 CD LYS A 27 6.293 4.936 2.485 1.00 0.00 C ATOM 423 CE LYS A 27 7.292 5.976 1.907 1.00 0.00 C ATOM 424 NZ LYS A 27 8.688 5.489 1.906 1.00 0.00 N ATOM 0 H LYS A 27 2.905 1.070 1.944 1.00 0.00 H new ATOM 0 HA LYS A 27 3.470 4.023 2.007 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.173 2.604 3.252 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.383 1.635 1.807 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.219 3.121 1.732 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.077 3.847 0.618 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.295 5.374 2.510 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.568 4.711 3.516 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.999 6.227 0.888 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.233 6.894 2.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.311 6.222 1.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.981 5.274 2.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.755 4.628 1.326 1.00 0.00 H new ATOM 438 N CYS A 28 3.472 3.984 -0.585 1.00 0.00 N ATOM 439 CA CYS A 28 3.620 3.881 -2.040 1.00 0.00 C ATOM 440 C CYS A 28 4.941 4.535 -2.367 1.00 0.00 C ATOM 441 O CYS A 28 5.225 5.561 -1.770 1.00 0.00 O ATOM 442 CB CYS A 28 2.592 4.536 -3.014 1.00 0.00 C ATOM 443 SG CYS A 28 3.138 3.985 -4.684 1.00 0.00 S ATOM 0 H CYS A 28 3.294 4.927 -0.238 1.00 0.00 H new ATOM 0 HA CYS A 28 3.487 2.813 -2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.575 4.208 -2.799 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.601 5.623 -2.931 1.00 0.00 H new ATOM 448 N MET A 29 5.714 3.970 -3.324 1.00 0.00 N ATOM 449 CA MET A 29 6.854 4.670 -3.887 1.00 0.00 C ATOM 450 C MET A 29 6.493 4.948 -5.329 1.00 0.00 C ATOM 451 O MET A 29 6.114 3.993 -5.988 1.00 0.00 O ATOM 452 CB MET A 29 8.090 3.749 -3.775 1.00 0.00 C ATOM 453 CG MET A 29 8.460 3.441 -2.295 1.00 0.00 C ATOM 454 SD MET A 29 9.824 4.486 -1.670 1.00 0.00 S ATOM 455 CE MET A 29 9.166 6.180 -1.714 1.00 0.00 C ATOM 0 H MET A 29 5.557 3.038 -3.709 1.00 0.00 H new ATOM 0 HA MET A 29 7.088 5.602 -3.373 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.894 2.815 -4.301 1.00 0.00 H new ATOM 0 HB3 MET A 29 8.939 4.221 -4.270 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.580 3.587 -1.668 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.743 2.392 -2.207 1.00 0.00 H new ATOM 0 HE1 MET A 29 9.813 6.837 -1.132 1.00 0.00 H new ATOM 0 HE2 MET A 29 9.128 6.529 -2.746 1.00 0.00 H new ATOM 0 HE3 MET A 29 8.162 6.191 -1.290 1.00 0.00 H new ATOM 465 N ASN A 30 6.594 6.219 -5.798 1.00 0.00 N ATOM 466 CA ASN A 30 6.103 6.593 -7.123 1.00 0.00 C ATOM 467 C ASN A 30 6.397 5.510 -8.135 1.00 0.00 C ATOM 468 O ASN A 30 7.487 5.497 -8.684 1.00 0.00 O ATOM 469 CB ASN A 30 6.723 7.948 -7.563 1.00 0.00 C ATOM 470 CG ASN A 30 6.207 8.367 -8.921 1.00 0.00 C ATOM 471 OD1 ASN A 30 5.272 9.149 -8.980 1.00 0.00 O ATOM 472 ND2 ASN A 30 6.791 7.862 -10.031 1.00 0.00 N ATOM 0 H ASN A 30 7.010 6.987 -5.272 1.00 0.00 H new ATOM 0 HA ASN A 30 5.021 6.710 -7.069 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.485 8.716 -6.827 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.809 7.862 -7.594 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.452 8.133 -10.954 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.571 7.210 -9.945 1.00 0.00 H new ATOM 479 N GLY A 31 5.435 4.588 -8.378 1.00 0.00 N ATOM 480 CA GLY A 31 5.678 3.483 -9.296 1.00 0.00 C ATOM 481 C GLY A 31 4.923 2.270 -8.809 1.00 0.00 C ATOM 482 O GLY A 31 3.921 1.923 -9.417 1.00 0.00 O ATOM 0 H GLY A 31 4.507 4.597 -7.955 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.354 3.750 -10.302 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.745 3.266 -9.351 1.00 0.00 H new ATOM 486 N LYS A 32 5.384 1.633 -7.703 1.00 0.00 N ATOM 487 CA LYS A 32 4.749 0.407 -7.212 1.00 0.00 C ATOM 488 C LYS A 32 4.362 0.590 -5.768 1.00 0.00 C ATOM 489 O LYS A 32 4.830 1.550 -5.176 1.00 0.00 O ATOM 490 CB LYS A 32 5.688 -0.824 -7.370 1.00 0.00 C ATOM 491 CG LYS A 32 5.818 -1.304 -8.846 1.00 0.00 C ATOM 492 CD LYS A 32 6.865 -0.510 -9.674 1.00 0.00 C ATOM 493 CE LYS A 32 6.833 -0.888 -11.180 1.00 0.00 C ATOM 494 NZ LYS A 32 7.164 -2.305 -11.431 1.00 0.00 N ATOM 0 H LYS A 32 6.180 1.950 -7.150 1.00 0.00 H new ATOM 0 HA LYS A 32 3.857 0.216 -7.809 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.677 -0.571 -6.987 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.310 -1.644 -6.759 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.089 -2.360 -8.852 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.846 -1.221 -9.332 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.677 0.558 -9.565 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.861 -0.700 -9.275 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.841 -0.677 -11.580 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.536 -0.256 -11.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.126 -2.495 -12.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.121 -2.506 -11.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.479 -2.914 -10.940 1.00 0.00 H new ATOM 508 N CYS A 33 3.515 -0.311 -5.204 1.00 0.00 N ATOM 509 CA CYS A 33 3.082 -0.155 -3.818 1.00 0.00 C ATOM 510 C CYS A 33 3.583 -1.289 -2.962 1.00 0.00 C ATOM 511 O CYS A 33 3.871 -2.360 -3.472 1.00 0.00 O ATOM 512 CB CYS A 33 1.540 -0.019 -3.675 1.00 0.00 C ATOM 513 SG CYS A 33 1.118 1.736 -3.833 1.00 0.00 S ATOM 0 H CYS A 33 3.135 -1.127 -5.684 1.00 0.00 H new ATOM 0 HA CYS A 33 3.521 0.779 -3.468 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.033 -0.604 -4.442 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.211 -0.405 -2.710 1.00 0.00 H new ATOM 518 N HIS A 34 3.686 -1.018 -1.639 1.00 0.00 N ATOM 519 CA HIS A 34 4.172 -2.010 -0.689 1.00 0.00 C ATOM 520 C HIS A 34 3.142 -2.020 0.417 1.00 0.00 C ATOM 521 O HIS A 34 2.889 -0.958 0.964 1.00 0.00 O ATOM 522 CB HIS A 34 5.577 -1.556 -0.214 1.00 0.00 C ATOM 523 CG HIS A 34 6.543 -1.711 -1.364 1.00 0.00 C ATOM 524 ND1 HIS A 34 6.629 -0.936 -2.466 1.00 0.00 N flip ATOM 525 CD2 HIS A 34 7.443 -2.666 -1.418 1.00 0.00 C flip ATOM 526 CE1 HIS A 34 7.702 -1.583 -3.172 1.00 0.00 C flip ATOM 527 NE2 HIS A 34 8.121 -2.567 -2.516 1.00 0.00 N flip ATOM 0 H HIS A 34 3.437 -0.122 -1.221 1.00 0.00 H new ATOM 0 HA HIS A 34 4.286 -3.017 -1.091 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.548 -0.519 0.119 1.00 0.00 H new ATOM 0 HB3 HIS A 34 5.901 -2.155 0.637 1.00 0.00 H new ATOM 0 HD2 HIS A 34 7.595 -3.420 -0.660 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.091 -1.267 -4.129 1.00 0.00 H new ATOM 0 HE2 HIS A 34 8.876 -3.190 -2.803 1.00 0.00 H new ATOM 535 N CYS A 35 2.533 -3.186 0.736 1.00 0.00 N ATOM 536 CA CYS A 35 1.570 -3.268 1.827 1.00 0.00 C ATOM 537 C CYS A 35 2.321 -3.888 2.983 1.00 0.00 C ATOM 538 O CYS A 35 3.002 -4.870 2.732 1.00 0.00 O ATOM 539 CB CYS A 35 0.330 -4.113 1.449 1.00 0.00 C ATOM 540 SG CYS A 35 -0.927 -3.280 0.414 1.00 0.00 S ATOM 0 H CYS A 35 2.698 -4.068 0.251 1.00 0.00 H new ATOM 0 HA CYS A 35 1.180 -2.282 2.077 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.670 -5.005 0.924 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.150 -4.448 2.368 1.00 0.00 H new ATOM 545 N THR A 36 2.238 -3.335 4.221 1.00 0.00 N ATOM 546 CA THR A 36 3.119 -3.785 5.299 1.00 0.00 C ATOM 547 C THR A 36 2.277 -4.458 6.366 1.00 0.00 C ATOM 548 O THR A 36 1.587 -3.728 7.067 1.00 0.00 O ATOM 549 CB THR A 36 3.873 -2.546 5.845 1.00 0.00 C ATOM 550 OG1 THR A 36 4.389 -1.754 4.761 1.00 0.00 O ATOM 551 CG2 THR A 36 5.011 -2.954 6.818 1.00 0.00 C ATOM 0 H THR A 36 1.584 -2.597 4.481 1.00 0.00 H new ATOM 0 HA THR A 36 3.853 -4.511 4.950 1.00 0.00 H new ATOM 0 HB THR A 36 3.160 -1.944 6.409 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.861 -0.974 5.121 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.518 -2.060 7.181 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.590 -3.500 7.662 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.726 -3.589 6.295 1.00 0.00 H new ATOM 559 N PRO A 37 2.287 -5.815 6.511 1.00 0.00 N ATOM 560 CA PRO A 37 1.290 -6.475 7.336 1.00 0.00 C ATOM 561 C PRO A 37 1.524 -6.163 8.789 1.00 0.00 C ATOM 562 O PRO A 37 2.644 -5.799 9.112 1.00 0.00 O ATOM 563 CB PRO A 37 1.536 -7.963 6.987 1.00 0.00 C ATOM 564 CG PRO A 37 3.039 -7.998 6.637 1.00 0.00 C ATOM 565 CD PRO A 37 3.261 -6.679 5.858 1.00 0.00 C ATOM 0 HA PRO A 37 0.260 -6.167 7.158 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.303 -8.618 7.827 1.00 0.00 H new ATOM 0 HB3 PRO A 37 0.919 -8.287 6.149 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.658 -8.044 7.533 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.290 -8.869 6.031 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.280 -6.305 5.959 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.066 -6.790 4.791 1.00 0.00 H new ATOM 573 N LYS A 38 0.513 -6.290 9.683 1.00 0.00 N ATOM 574 CA LYS A 38 0.812 -6.044 11.094 1.00 0.00 C ATOM 575 C LYS A 38 1.804 -7.095 11.525 1.00 0.00 C ATOM 576 O LYS A 38 2.938 -6.797 11.862 1.00 0.00 O ATOM 577 CB LYS A 38 -0.428 -6.126 12.025 1.00 0.00 C ATOM 578 CG LYS A 38 -0.048 -5.770 13.495 1.00 0.00 C ATOM 579 CD LYS A 38 -1.245 -5.856 14.487 1.00 0.00 C ATOM 580 CE LYS A 38 -1.367 -7.234 15.198 1.00 0.00 C ATOM 581 NZ LYS A 38 -1.546 -8.375 14.279 1.00 0.00 N ATOM 582 OXT LYS A 38 1.435 -8.373 11.538 1.00 0.00 O ATOM 0 H LYS A 38 -0.450 -6.544 9.464 1.00 0.00 H new ATOM 0 HA LYS A 38 1.194 -5.027 11.182 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.200 -5.443 11.670 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.849 -7.131 11.988 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.740 -6.444 13.831 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.363 -4.761 13.521 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.138 -5.076 15.241 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -2.169 -5.652 13.946 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -0.472 -7.402 15.797 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -2.211 -7.201 15.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -1.687 -9.246 14.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -2.377 -8.208 13.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.700 -8.476 13.682 1.00 0.00 H new