USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 240 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 THR OG1 : rot -45:sc= -1.33! USER MOD Set 1.2: A 29 ASN : amide:sc= -6.28! C(o=-7.6!,f=-4.5!) USER MOD Set 2.1: A 11 HIS : no HD1:sc= 0.273 K(o=-0.63,f=-18!) USER MOD Set 2.2: A 13 LYS NZ :NH3+ 143:sc= -0.905! (180deg=-1.84!) USER MOD Single : A 1 GLY N :NH3+ -130:sc= 0.622! (180deg=-2.1!) USER MOD Single : A 2 SER OG : rot 117:sc= 0.634! USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.0118) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -153:sc= 0.00224! (180deg=-1.54!) USER MOD Single : A 23 ASN : amide:sc= -5.75! C(o=-5.7!,f=-4.6!) USER MOD Single : A 27 LYS NZ :NH3+ 154:sc= -8.05! (180deg=-11.5!) USER MOD Single : A 32 LYS NZ :NH3+ -117:sc= 0.134! (180deg=-2.52!) USER MOD Single : A 33 LYS NZ :NH3+ 159:sc= -2.68! (180deg=-6.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.891 6.171 -6.890 1.00 0.52 N ATOM 2 CA GLY A 1 -1.000 7.450 -6.126 1.00 0.45 C ATOM 3 C GLY A 1 0.360 8.139 -6.092 1.00 0.42 C ATOM 4 O GLY A 1 1.178 7.944 -6.988 1.00 0.61 O ATOM 0 H1 GLY A 1 -1.647 6.127 -7.603 1.00 0.52 H new ATOM 0 H2 GLY A 1 0.034 6.127 -7.363 1.00 0.52 H new ATOM 0 H3 GLY A 1 -0.984 5.367 -6.237 1.00 0.52 H new ATOM 0 HA2 GLY A 1 -1.739 8.102 -6.592 1.00 0.45 H new ATOM 0 HA3 GLY A 1 -1.345 7.252 -5.111 1.00 0.45 H new ATOM 10 N SER A 2 0.591 8.943 -5.056 1.00 0.38 N ATOM 11 CA SER A 2 1.859 9.663 -4.913 1.00 0.40 C ATOM 12 C SER A 2 2.981 8.726 -4.463 1.00 0.33 C ATOM 13 O SER A 2 2.744 7.557 -4.154 1.00 0.41 O ATOM 14 CB SER A 2 1.690 10.795 -3.897 1.00 0.50 C ATOM 15 OG SER A 2 0.694 11.693 -4.368 1.00 0.69 O ATOM 0 H SER A 2 -0.078 9.113 -4.305 1.00 0.38 H new ATOM 0 HA SER A 2 2.133 10.074 -5.885 1.00 0.40 H new ATOM 0 HB2 SER A 2 1.404 10.390 -2.926 1.00 0.50 H new ATOM 0 HB3 SER A 2 2.635 11.320 -3.757 1.00 0.50 H new ATOM 0 HG SER A 2 -0.060 11.703 -3.742 1.00 0.69 H new ATOM 21 N VAL A 3 4.206 9.254 -4.426 1.00 0.34 N ATOM 22 CA VAL A 3 5.375 8.475 -4.015 1.00 0.36 C ATOM 23 C VAL A 3 5.019 7.453 -2.935 1.00 0.30 C ATOM 24 O VAL A 3 5.249 6.257 -3.107 1.00 0.31 O ATOM 25 CB VAL A 3 6.475 9.414 -3.501 1.00 0.48 C ATOM 26 CG1 VAL A 3 7.183 10.071 -4.686 1.00 0.63 C ATOM 27 CG2 VAL A 3 5.869 10.507 -2.609 1.00 0.63 C ATOM 0 H VAL A 3 4.414 10.221 -4.677 1.00 0.34 H new ATOM 0 HA VAL A 3 5.736 7.930 -4.887 1.00 0.36 H new ATOM 0 HB VAL A 3 7.188 8.831 -2.919 1.00 0.48 H new ATOM 0 HG11 VAL A 3 7.964 10.737 -4.319 1.00 0.63 H new ATOM 0 HG12 VAL A 3 7.629 9.301 -5.316 1.00 0.63 H new ATOM 0 HG13 VAL A 3 6.462 10.643 -5.269 1.00 0.63 H new ATOM 0 HG21 VAL A 3 6.661 11.165 -2.252 1.00 0.63 H new ATOM 0 HG22 VAL A 3 5.147 11.087 -3.184 1.00 0.63 H new ATOM 0 HG23 VAL A 3 5.369 10.046 -1.757 1.00 0.63 H new ATOM 37 N GLY A 4 4.446 7.927 -1.829 1.00 0.32 N ATOM 38 CA GLY A 4 4.057 7.041 -0.728 1.00 0.33 C ATOM 39 C GLY A 4 3.549 5.702 -1.247 1.00 0.25 C ATOM 40 O GLY A 4 3.861 4.654 -0.689 1.00 0.27 O ATOM 0 H GLY A 4 4.241 8.914 -1.670 1.00 0.32 H new ATOM 0 HA2 GLY A 4 4.911 6.878 -0.071 1.00 0.33 H new ATOM 0 HA3 GLY A 4 3.281 7.520 -0.130 1.00 0.33 H new ATOM 44 N CYS A 5 2.768 5.747 -2.319 1.00 0.23 N ATOM 45 CA CYS A 5 2.213 4.536 -2.913 1.00 0.22 C ATOM 46 C CYS A 5 3.309 3.570 -3.344 1.00 0.22 C ATOM 47 O CYS A 5 3.063 2.379 -3.506 1.00 0.25 O ATOM 48 CB CYS A 5 1.354 4.904 -4.111 1.00 0.26 C ATOM 49 SG CYS A 5 0.456 6.437 -3.747 1.00 0.26 S ATOM 0 H CYS A 5 2.504 6.609 -2.796 1.00 0.23 H new ATOM 0 HA CYS A 5 1.605 4.038 -2.158 1.00 0.22 H new ATOM 0 HB2 CYS A 5 1.978 5.034 -4.995 1.00 0.26 H new ATOM 0 HB3 CYS A 5 0.652 4.100 -4.332 1.00 0.26 H new ATOM 54 N ALA A 6 4.511 4.094 -3.507 1.00 0.23 N ATOM 55 CA ALA A 6 5.663 3.277 -3.883 1.00 0.26 C ATOM 56 C ALA A 6 6.353 2.790 -2.612 1.00 0.24 C ATOM 57 O ALA A 6 6.714 1.618 -2.479 1.00 0.26 O ATOM 58 CB ALA A 6 6.642 4.097 -4.730 1.00 0.34 C ATOM 0 H ALA A 6 4.720 5.085 -3.385 1.00 0.23 H new ATOM 0 HA ALA A 6 5.330 2.424 -4.474 1.00 0.26 H new ATOM 0 HB1 ALA A 6 7.495 3.476 -5.003 1.00 0.34 H new ATOM 0 HB2 ALA A 6 6.140 4.442 -5.634 1.00 0.34 H new ATOM 0 HB3 ALA A 6 6.988 4.957 -4.156 1.00 0.34 H new ATOM 64 N GLU A 7 6.493 3.703 -1.661 1.00 0.25 N ATOM 65 CA GLU A 7 7.102 3.374 -0.379 1.00 0.29 C ATOM 66 C GLU A 7 6.166 2.459 0.409 1.00 0.28 C ATOM 67 O GLU A 7 6.606 1.548 1.111 1.00 0.36 O ATOM 68 CB GLU A 7 7.370 4.657 0.418 1.00 0.36 C ATOM 69 CG GLU A 7 8.425 5.509 -0.305 1.00 0.40 C ATOM 70 CD GLU A 7 7.752 6.532 -1.216 1.00 0.47 C ATOM 71 OE1 GLU A 7 7.089 7.415 -0.698 1.00 0.63 O ATOM 72 OE2 GLU A 7 7.914 6.420 -2.419 1.00 0.61 O ATOM 0 H GLU A 7 6.194 4.674 -1.752 1.00 0.25 H new ATOM 0 HA GLU A 7 8.049 2.862 -0.551 1.00 0.29 H new ATOM 0 HB2 GLU A 7 6.447 5.225 0.532 1.00 0.36 H new ATOM 0 HB3 GLU A 7 7.716 4.407 1.421 1.00 0.36 H new ATOM 0 HG2 GLU A 7 9.051 6.020 0.426 1.00 0.40 H new ATOM 0 HG3 GLU A 7 9.081 4.866 -0.892 1.00 0.40 H new ATOM 79 N CYS A 8 4.867 2.716 0.273 1.00 0.26 N ATOM 80 CA CYS A 8 3.847 1.928 0.959 1.00 0.30 C ATOM 81 C CYS A 8 4.067 0.428 0.745 1.00 0.32 C ATOM 82 O CYS A 8 4.254 -0.317 1.708 1.00 0.38 O ATOM 83 CB CYS A 8 2.452 2.341 0.481 1.00 0.32 C ATOM 84 SG CYS A 8 1.567 3.086 1.867 1.00 0.44 S ATOM 0 H CYS A 8 4.495 3.467 -0.309 1.00 0.26 H new ATOM 0 HA CYS A 8 3.927 2.126 2.028 1.00 0.30 H new ATOM 0 HB2 CYS A 8 2.529 3.049 -0.344 1.00 0.32 H new ATOM 0 HB3 CYS A 8 1.908 1.474 0.107 1.00 0.32 H new ATOM 89 N PRO A 9 4.070 -0.029 -0.486 1.00 0.30 N ATOM 90 CA PRO A 9 4.296 -1.469 -0.793 1.00 0.34 C ATOM 91 C PRO A 9 5.662 -1.907 -0.289 1.00 0.32 C ATOM 92 O PRO A 9 5.807 -2.981 0.297 1.00 0.34 O ATOM 93 CB PRO A 9 4.205 -1.562 -2.320 1.00 0.39 C ATOM 94 CG PRO A 9 4.330 -0.164 -2.826 1.00 0.33 C ATOM 95 CD PRO A 9 3.864 0.761 -1.702 1.00 0.28 C ATOM 0 HA PRO A 9 3.570 -2.122 -0.308 1.00 0.34 H new ATOM 0 HB2 PRO A 9 4.998 -2.194 -2.720 1.00 0.39 H new ATOM 0 HB3 PRO A 9 3.258 -2.005 -2.628 1.00 0.39 H new ATOM 0 HG2 PRO A 9 5.361 0.055 -3.103 1.00 0.33 H new ATOM 0 HG3 PRO A 9 3.722 -0.021 -3.720 1.00 0.33 H new ATOM 0 HD2 PRO A 9 4.441 1.685 -1.680 1.00 0.28 H new ATOM 0 HD3 PRO A 9 2.818 1.041 -1.824 1.00 0.28 H new ATOM 103 N MET A 10 6.660 -1.049 -0.486 1.00 0.32 N ATOM 104 CA MET A 10 8.005 -1.350 -0.009 1.00 0.33 C ATOM 105 C MET A 10 7.953 -1.634 1.492 1.00 0.30 C ATOM 106 O MET A 10 8.761 -2.395 2.023 1.00 0.37 O ATOM 107 CB MET A 10 8.940 -0.169 -0.286 1.00 0.40 C ATOM 108 CG MET A 10 9.629 -0.360 -1.641 1.00 0.54 C ATOM 109 SD MET A 10 8.433 -0.997 -2.844 1.00 0.94 S ATOM 110 CE MET A 10 9.460 -0.804 -4.322 1.00 1.23 C ATOM 0 H MET A 10 6.565 -0.154 -0.965 1.00 0.32 H new ATOM 0 HA MET A 10 8.387 -2.226 -0.533 1.00 0.33 H new ATOM 0 HB2 MET A 10 8.375 0.763 -0.283 1.00 0.40 H new ATOM 0 HB3 MET A 10 9.687 -0.091 0.504 1.00 0.40 H new ATOM 0 HG2 MET A 10 10.040 0.588 -1.988 1.00 0.54 H new ATOM 0 HG3 MET A 10 10.465 -1.053 -1.541 1.00 0.54 H new ATOM 0 HE1 MET A 10 8.906 -1.144 -5.197 1.00 1.23 H new ATOM 0 HE2 MET A 10 9.726 0.246 -4.446 1.00 1.23 H new ATOM 0 HE3 MET A 10 10.368 -1.398 -4.214 1.00 1.23 H new ATOM 120 N HIS A 11 6.977 -1.022 2.161 1.00 0.30 N ATOM 121 CA HIS A 11 6.800 -1.215 3.597 1.00 0.34 C ATOM 122 C HIS A 11 5.746 -2.293 3.871 1.00 0.30 C ATOM 123 O HIS A 11 5.125 -2.317 4.940 1.00 0.34 O ATOM 124 CB HIS A 11 6.383 0.102 4.259 1.00 0.46 C ATOM 125 CG HIS A 11 6.968 0.178 5.644 1.00 0.61 C ATOM 126 ND1 HIS A 11 6.999 -0.917 6.498 1.00 0.63 N ATOM 127 CD2 HIS A 11 7.546 1.211 6.340 1.00 1.06 C ATOM 128 CE1 HIS A 11 7.579 -0.520 7.646 1.00 0.77 C ATOM 129 NE2 HIS A 11 7.932 0.769 7.601 1.00 1.07 N ATOM 0 H HIS A 11 6.300 -0.391 1.733 1.00 0.30 H new ATOM 0 HA HIS A 11 7.750 -1.542 4.019 1.00 0.34 H new ATOM 0 HB2 HIS A 11 6.727 0.946 3.661 1.00 0.46 H new ATOM 0 HB3 HIS A 11 5.296 0.168 4.308 1.00 0.46 H new ATOM 0 HD2 HIS A 11 7.681 2.215 5.965 1.00 1.06 H new ATOM 0 HE1 HIS A 11 7.739 -1.163 8.498 1.00 0.77 H new ATOM 0 HE2 HIS A 11 8.387 1.312 8.335 1.00 1.07 H new ATOM 137 N CYS A 12 5.561 -3.201 2.914 1.00 0.27 N ATOM 138 CA CYS A 12 4.594 -4.286 3.076 1.00 0.26 C ATOM 139 C CYS A 12 5.317 -5.532 3.561 1.00 0.27 C ATOM 140 O CYS A 12 6.467 -5.776 3.197 1.00 0.29 O ATOM 141 CB CYS A 12 3.866 -4.582 1.764 1.00 0.28 C ATOM 142 SG CYS A 12 2.092 -4.751 2.087 1.00 0.26 S ATOM 0 H CYS A 12 6.063 -3.208 2.026 1.00 0.27 H new ATOM 0 HA CYS A 12 3.848 -3.980 3.809 1.00 0.26 H new ATOM 0 HB2 CYS A 12 4.042 -3.779 1.048 1.00 0.28 H new ATOM 0 HB3 CYS A 12 4.255 -5.497 1.318 1.00 0.28 H new ATOM 147 N LYS A 13 4.663 -6.282 4.429 1.00 0.32 N ATOM 148 CA LYS A 13 5.282 -7.465 5.014 1.00 0.39 C ATOM 149 C LYS A 13 4.879 -8.748 4.277 1.00 0.41 C ATOM 150 O LYS A 13 3.732 -8.916 3.855 1.00 0.40 O ATOM 151 CB LYS A 13 4.896 -7.555 6.502 1.00 0.50 C ATOM 152 CG LYS A 13 4.827 -6.143 7.124 1.00 0.51 C ATOM 153 CD LYS A 13 6.241 -5.628 7.452 1.00 0.54 C ATOM 154 CE LYS A 13 6.629 -4.482 6.503 1.00 0.46 C ATOM 155 NZ LYS A 13 5.908 -3.231 6.895 1.00 0.45 N ATOM 0 H LYS A 13 3.711 -6.098 4.745 1.00 0.32 H new ATOM 0 HA LYS A 13 6.363 -7.369 4.917 1.00 0.39 H new ATOM 0 HB2 LYS A 13 3.932 -8.053 6.605 1.00 0.50 H new ATOM 0 HB3 LYS A 13 5.626 -8.161 7.038 1.00 0.50 H new ATOM 0 HG2 LYS A 13 4.336 -5.458 6.433 1.00 0.51 H new ATOM 0 HG3 LYS A 13 4.223 -6.168 8.031 1.00 0.51 H new ATOM 0 HD2 LYS A 13 6.278 -5.281 8.485 1.00 0.54 H new ATOM 0 HD3 LYS A 13 6.961 -6.442 7.363 1.00 0.54 H new ATOM 0 HE2 LYS A 13 7.706 -4.318 6.538 1.00 0.46 H new ATOM 0 HE3 LYS A 13 6.381 -4.749 5.476 1.00 0.46 H new ATOM 0 HZ1 LYS A 13 6.533 -2.412 6.756 1.00 0.45 H new ATOM 0 HZ2 LYS A 13 5.058 -3.122 6.306 1.00 0.45 H new ATOM 0 HZ3 LYS A 13 5.631 -3.289 7.896 1.00 0.45 H new ATOM 169 N GLY A 14 5.861 -9.638 4.120 1.00 0.46 N ATOM 170 CA GLY A 14 5.668 -10.917 3.427 1.00 0.52 C ATOM 171 C GLY A 14 4.325 -11.563 3.763 1.00 0.51 C ATOM 172 O GLY A 14 3.866 -11.511 4.904 1.00 0.56 O ATOM 0 H GLY A 14 6.809 -9.495 4.467 1.00 0.46 H new ATOM 0 HA2 GLY A 14 5.733 -10.758 2.351 1.00 0.52 H new ATOM 0 HA3 GLY A 14 6.474 -11.599 3.697 1.00 0.52 H new ATOM 176 N LYS A 15 3.713 -12.175 2.745 1.00 0.52 N ATOM 177 CA LYS A 15 2.416 -12.854 2.886 1.00 0.55 C ATOM 178 C LYS A 15 1.264 -11.896 2.590 1.00 0.46 C ATOM 179 O LYS A 15 0.159 -12.327 2.260 1.00 0.49 O ATOM 180 CB LYS A 15 2.259 -13.444 4.296 1.00 0.63 C ATOM 181 CG LYS A 15 1.342 -14.670 4.253 1.00 0.79 C ATOM 182 CD LYS A 15 -0.041 -14.310 4.816 1.00 0.93 C ATOM 183 CE LYS A 15 -0.672 -15.546 5.468 1.00 1.34 C ATOM 184 NZ LYS A 15 -0.088 -15.737 6.830 1.00 1.81 N ATOM 0 H LYS A 15 4.099 -12.215 1.802 1.00 0.52 H new ATOM 0 HA LYS A 15 2.387 -13.668 2.161 1.00 0.55 H new ATOM 0 HB2 LYS A 15 3.235 -13.724 4.693 1.00 0.63 H new ATOM 0 HB3 LYS A 15 1.845 -12.693 4.969 1.00 0.63 H new ATOM 0 HG2 LYS A 15 1.245 -15.026 3.227 1.00 0.79 H new ATOM 0 HG3 LYS A 15 1.780 -15.483 4.833 1.00 0.79 H new ATOM 0 HD2 LYS A 15 0.051 -13.508 5.548 1.00 0.93 H new ATOM 0 HD3 LYS A 15 -0.684 -13.940 4.018 1.00 0.93 H new ATOM 0 HE2 LYS A 15 -1.753 -15.423 5.537 1.00 1.34 H new ATOM 0 HE3 LYS A 15 -0.490 -16.428 4.854 1.00 1.34 H new ATOM 0 HZ1 LYS A 15 -0.193 -16.731 7.116 1.00 1.81 H new ATOM 0 HZ2 LYS A 15 0.921 -15.486 6.813 1.00 1.81 H new ATOM 0 HZ3 LYS A 15 -0.585 -15.127 7.510 1.00 1.81 H new ATOM 198 N MET A 16 1.531 -10.597 2.696 1.00 0.39 N ATOM 199 CA MET A 16 0.513 -9.587 2.423 1.00 0.35 C ATOM 200 C MET A 16 1.136 -8.400 1.693 1.00 0.29 C ATOM 201 O MET A 16 1.778 -7.553 2.315 1.00 0.32 O ATOM 202 CB MET A 16 -0.121 -9.113 3.735 1.00 0.45 C ATOM 203 CG MET A 16 -0.781 -10.295 4.444 1.00 0.85 C ATOM 204 SD MET A 16 -2.141 -9.683 5.470 1.00 1.68 S ATOM 205 CE MET A 16 -2.417 -11.195 6.422 1.00 2.59 C ATOM 0 H MET A 16 2.439 -10.220 2.968 1.00 0.39 H new ATOM 0 HA MET A 16 -0.259 -10.028 1.792 1.00 0.35 H new ATOM 0 HB2 MET A 16 0.639 -8.669 4.378 1.00 0.45 H new ATOM 0 HB3 MET A 16 -0.861 -8.338 3.534 1.00 0.45 H new ATOM 0 HG2 MET A 16 -1.154 -11.012 3.713 1.00 0.85 H new ATOM 0 HG3 MET A 16 -0.051 -10.819 5.060 1.00 0.85 H new ATOM 0 HE1 MET A 16 -3.231 -11.036 7.130 1.00 2.59 H new ATOM 0 HE2 MET A 16 -2.679 -12.008 5.745 1.00 2.59 H new ATOM 0 HE3 MET A 16 -1.508 -11.454 6.966 1.00 2.59 H new ATOM 215 N ALA A 17 0.963 -8.338 0.373 1.00 0.27 N ATOM 216 CA ALA A 17 1.543 -7.235 -0.382 1.00 0.27 C ATOM 217 C ALA A 17 0.622 -6.705 -1.477 1.00 0.24 C ATOM 218 O ALA A 17 0.466 -7.302 -2.548 1.00 0.27 O ATOM 219 CB ALA A 17 2.866 -7.659 -1.000 1.00 0.35 C ATOM 0 H ALA A 17 0.441 -9.018 -0.180 1.00 0.27 H new ATOM 0 HA ALA A 17 1.698 -6.425 0.331 1.00 0.27 H new ATOM 0 HB1 ALA A 17 3.289 -6.826 -1.561 1.00 0.35 H new ATOM 0 HB2 ALA A 17 3.558 -7.954 -0.211 1.00 0.35 H new ATOM 0 HB3 ALA A 17 2.701 -8.502 -1.671 1.00 0.35 H new ATOM 225 N LYS A 18 0.056 -5.554 -1.188 1.00 0.21 N ATOM 226 CA LYS A 18 -0.824 -4.835 -2.110 1.00 0.22 C ATOM 227 C LYS A 18 -0.959 -3.387 -1.643 1.00 0.21 C ATOM 228 O LYS A 18 -1.561 -3.112 -0.603 1.00 0.30 O ATOM 229 CB LYS A 18 -2.208 -5.486 -2.248 1.00 0.27 C ATOM 230 CG LYS A 18 -2.503 -6.447 -1.093 1.00 0.29 C ATOM 231 CD LYS A 18 -3.191 -7.694 -1.662 1.00 0.35 C ATOM 232 CE LYS A 18 -2.149 -8.784 -1.922 1.00 0.40 C ATOM 233 NZ LYS A 18 -1.402 -8.469 -3.176 1.00 0.45 N ATOM 0 H LYS A 18 0.190 -5.077 -0.296 1.00 0.21 H new ATOM 0 HA LYS A 18 -0.370 -4.873 -3.100 1.00 0.22 H new ATOM 0 HB2 LYS A 18 -2.973 -4.710 -2.279 1.00 0.27 H new ATOM 0 HB3 LYS A 18 -2.263 -6.026 -3.193 1.00 0.27 H new ATOM 0 HG2 LYS A 18 -1.579 -6.723 -0.584 1.00 0.29 H new ATOM 0 HG3 LYS A 18 -3.143 -5.965 -0.353 1.00 0.29 H new ATOM 0 HD2 LYS A 18 -3.944 -8.057 -0.963 1.00 0.35 H new ATOM 0 HD3 LYS A 18 -3.709 -7.445 -2.588 1.00 0.35 H new ATOM 0 HE2 LYS A 18 -1.458 -8.850 -1.081 1.00 0.40 H new ATOM 0 HE3 LYS A 18 -2.637 -9.755 -2.011 1.00 0.40 H new ATOM 0 HZ1 LYS A 18 -1.051 -9.351 -3.602 1.00 0.45 H new ATOM 0 HZ2 LYS A 18 -2.036 -7.989 -3.846 1.00 0.45 H new ATOM 0 HZ3 LYS A 18 -0.598 -7.848 -2.954 1.00 0.45 H new ATOM 247 N PRO A 19 -0.376 -2.467 -2.364 1.00 0.19 N ATOM 248 CA PRO A 19 -0.390 -1.025 -1.996 1.00 0.22 C ATOM 249 C PRO A 19 -1.630 -0.280 -2.480 1.00 0.19 C ATOM 250 O PRO A 19 -2.280 -0.677 -3.446 1.00 0.32 O ATOM 251 CB PRO A 19 0.860 -0.501 -2.696 1.00 0.34 C ATOM 252 CG PRO A 19 0.968 -1.319 -3.942 1.00 0.35 C ATOM 253 CD PRO A 19 0.369 -2.692 -3.618 1.00 0.28 C ATOM 0 HA PRO A 19 -0.407 -0.880 -0.916 1.00 0.22 H new ATOM 0 HB2 PRO A 19 0.770 0.561 -2.926 1.00 0.34 H new ATOM 0 HB3 PRO A 19 1.743 -0.617 -2.068 1.00 0.34 H new ATOM 0 HG2 PRO A 19 0.430 -0.846 -4.764 1.00 0.35 H new ATOM 0 HG3 PRO A 19 2.008 -1.414 -4.254 1.00 0.35 H new ATOM 0 HD2 PRO A 19 -0.287 -3.040 -4.416 1.00 0.28 H new ATOM 0 HD3 PRO A 19 1.145 -3.447 -3.492 1.00 0.28 H new ATOM 261 N THR A 20 -1.936 0.817 -1.801 1.00 0.20 N ATOM 262 CA THR A 20 -3.078 1.649 -2.163 1.00 0.21 C ATOM 263 C THR A 20 -2.868 3.069 -1.664 1.00 0.17 C ATOM 264 O THR A 20 -2.109 3.306 -0.721 1.00 0.28 O ATOM 265 CB THR A 20 -4.376 1.095 -1.584 1.00 0.37 C ATOM 266 OG1 THR A 20 -4.445 -0.305 -1.819 1.00 0.37 O ATOM 267 CG2 THR A 20 -5.557 1.783 -2.267 1.00 0.58 C ATOM 0 H THR A 20 -1.409 1.153 -0.995 1.00 0.20 H new ATOM 0 HA THR A 20 -3.158 1.648 -3.250 1.00 0.21 H new ATOM 0 HB THR A 20 -4.408 1.281 -0.510 1.00 0.37 H new ATOM 0 HG1 THR A 20 -4.183 -0.495 -2.744 1.00 0.37 H new ATOM 0 HG21 THR A 20 -6.490 1.394 -1.860 1.00 0.58 H new ATOM 0 HG22 THR A 20 -5.504 2.857 -2.090 1.00 0.58 H new ATOM 0 HG23 THR A 20 -5.520 1.590 -3.339 1.00 0.58 H new ATOM 275 N CYS A 21 -3.532 4.010 -2.314 1.00 0.22 N ATOM 276 CA CYS A 21 -3.409 5.414 -1.954 1.00 0.18 C ATOM 277 C CYS A 21 -4.748 6.133 -2.063 1.00 0.20 C ATOM 278 O CYS A 21 -5.341 6.201 -3.139 1.00 0.29 O ATOM 279 CB CYS A 21 -2.410 6.088 -2.887 1.00 0.20 C ATOM 280 SG CYS A 21 -0.745 5.998 -2.186 1.00 0.21 S ATOM 0 H CYS A 21 -4.163 3.828 -3.095 1.00 0.22 H new ATOM 0 HA CYS A 21 -3.067 5.471 -0.920 1.00 0.18 H new ATOM 0 HB2 CYS A 21 -2.428 5.604 -3.863 1.00 0.20 H new ATOM 0 HB3 CYS A 21 -2.692 7.129 -3.043 1.00 0.20 H new ATOM 285 N GLU A 22 -5.196 6.705 -0.954 1.00 0.26 N ATOM 286 CA GLU A 22 -6.424 7.450 -0.934 1.00 0.31 C ATOM 287 C GLU A 22 -6.219 8.648 -0.026 1.00 0.45 C ATOM 288 O GLU A 22 -5.521 8.567 0.988 1.00 0.53 O ATOM 289 CB GLU A 22 -7.604 6.580 -0.468 1.00 0.40 C ATOM 290 CG GLU A 22 -7.254 5.850 0.829 1.00 0.45 C ATOM 291 CD GLU A 22 -6.425 4.608 0.528 1.00 0.41 C ATOM 292 OE1 GLU A 22 -6.961 3.680 -0.048 1.00 0.64 O ATOM 293 OE2 GLU A 22 -5.264 4.601 0.891 1.00 0.49 O ATOM 0 H GLU A 22 -4.715 6.660 -0.056 1.00 0.26 H new ATOM 0 HA GLU A 22 -6.677 7.784 -1.940 1.00 0.31 H new ATOM 0 HB2 GLU A 22 -8.485 7.204 -0.314 1.00 0.40 H new ATOM 0 HB3 GLU A 22 -7.857 5.856 -1.242 1.00 0.40 H new ATOM 0 HG2 GLU A 22 -6.699 6.515 1.490 1.00 0.45 H new ATOM 0 HG3 GLU A 22 -8.167 5.568 1.354 1.00 0.45 H new ATOM 300 N ASN A 23 -6.777 9.761 -0.437 1.00 0.55 N ATOM 301 CA ASN A 23 -6.641 11.026 0.294 1.00 0.73 C ATOM 302 C ASN A 23 -5.163 11.361 0.504 1.00 0.55 C ATOM 303 O ASN A 23 -4.768 11.893 1.540 1.00 0.53 O ATOM 304 CB ASN A 23 -7.392 10.985 1.645 1.00 0.97 C ATOM 305 CG ASN A 23 -7.689 9.552 2.082 1.00 0.97 C ATOM 306 OD1 ASN A 23 -7.077 9.043 3.018 1.00 1.05 O ATOM 307 ND2 ASN A 23 -8.604 8.870 1.460 1.00 0.98 N ATOM 0 H ASN A 23 -7.340 9.830 -1.285 1.00 0.55 H new ATOM 0 HA ASN A 23 -7.096 11.812 -0.308 1.00 0.73 H new ATOM 0 HB2 ASN A 23 -6.794 11.482 2.409 1.00 0.97 H new ATOM 0 HB3 ASN A 23 -8.326 11.540 1.559 1.00 0.97 H new ATOM 0 HD21 ASN A 23 -8.813 7.914 1.749 1.00 0.98 H new ATOM 0 HD22 ASN A 23 -9.113 9.290 0.683 1.00 0.98 H new ATOM 314 N GLU A 24 -4.356 11.039 -0.506 1.00 0.49 N ATOM 315 CA GLU A 24 -2.914 11.299 -0.469 1.00 0.41 C ATOM 316 C GLU A 24 -2.214 10.422 0.565 1.00 0.30 C ATOM 317 O GLU A 24 -1.000 10.506 0.745 1.00 0.39 O ATOM 318 CB GLU A 24 -2.632 12.779 -0.183 1.00 0.46 C ATOM 319 CG GLU A 24 -2.271 13.493 -1.491 1.00 0.62 C ATOM 320 CD GLU A 24 -0.907 13.022 -1.989 1.00 0.63 C ATOM 321 OE1 GLU A 24 -0.863 12.014 -2.678 1.00 0.63 O ATOM 322 OE2 GLU A 24 0.072 13.675 -1.679 1.00 0.85 O ATOM 0 H GLU A 24 -4.677 10.595 -1.366 1.00 0.49 H new ATOM 0 HA GLU A 24 -2.514 11.049 -1.452 1.00 0.41 H new ATOM 0 HB2 GLU A 24 -3.507 13.246 0.269 1.00 0.46 H new ATOM 0 HB3 GLU A 24 -1.815 12.873 0.532 1.00 0.46 H new ATOM 0 HG2 GLU A 24 -3.031 13.292 -2.246 1.00 0.62 H new ATOM 0 HG3 GLU A 24 -2.256 14.571 -1.333 1.00 0.62 H new ATOM 329 N VAL A 25 -2.981 9.579 1.239 1.00 0.29 N ATOM 330 CA VAL A 25 -2.418 8.694 2.246 1.00 0.35 C ATOM 331 C VAL A 25 -2.223 7.297 1.671 1.00 0.32 C ATOM 332 O VAL A 25 -3.195 6.580 1.435 1.00 0.36 O ATOM 333 CB VAL A 25 -3.353 8.633 3.455 1.00 0.52 C ATOM 334 CG1 VAL A 25 -2.887 7.538 4.412 1.00 0.56 C ATOM 335 CG2 VAL A 25 -3.332 9.981 4.183 1.00 0.79 C ATOM 0 H VAL A 25 -3.989 9.489 1.108 1.00 0.29 H new ATOM 0 HA VAL A 25 -1.448 9.082 2.558 1.00 0.35 H new ATOM 0 HB VAL A 25 -4.365 8.412 3.116 1.00 0.52 H new ATOM 0 HG11 VAL A 25 -3.556 7.498 5.272 1.00 0.56 H new ATOM 0 HG12 VAL A 25 -2.898 6.577 3.898 1.00 0.56 H new ATOM 0 HG13 VAL A 25 -1.874 7.757 4.750 1.00 0.56 H new ATOM 0 HG21 VAL A 25 -3.998 9.939 5.045 1.00 0.79 H new ATOM 0 HG22 VAL A 25 -2.318 10.198 4.518 1.00 0.79 H new ATOM 0 HG23 VAL A 25 -3.666 10.766 3.504 1.00 0.79 H new ATOM 345 N CYS A 26 -0.970 6.910 1.452 1.00 0.28 N ATOM 346 CA CYS A 26 -0.678 5.588 0.901 1.00 0.26 C ATOM 347 C CYS A 26 -0.814 4.516 1.968 1.00 0.22 C ATOM 348 O CYS A 26 -0.600 4.770 3.154 1.00 0.28 O ATOM 349 CB CYS A 26 0.742 5.548 0.338 1.00 0.35 C ATOM 350 SG CYS A 26 1.896 5.064 1.643 1.00 0.44 S ATOM 0 H CYS A 26 -0.149 7.484 1.644 1.00 0.28 H new ATOM 0 HA CYS A 26 -1.396 5.395 0.104 1.00 0.26 H new ATOM 0 HB2 CYS A 26 0.796 4.841 -0.490 1.00 0.35 H new ATOM 0 HB3 CYS A 26 1.015 6.526 -0.059 1.00 0.35 H new ATOM 355 N LYS A 27 -1.191 3.317 1.539 1.00 0.22 N ATOM 356 CA LYS A 27 -1.376 2.202 2.462 1.00 0.30 C ATOM 357 C LYS A 27 -1.146 0.864 1.756 1.00 0.33 C ATOM 358 O LYS A 27 -1.215 0.775 0.529 1.00 0.55 O ATOM 359 CB LYS A 27 -2.804 2.230 3.031 1.00 0.39 C ATOM 360 CG LYS A 27 -3.203 3.672 3.369 1.00 0.36 C ATOM 361 CD LYS A 27 -4.657 3.714 3.843 1.00 0.45 C ATOM 362 CE LYS A 27 -5.083 5.170 4.053 1.00 0.50 C ATOM 363 NZ LYS A 27 -4.970 5.911 2.761 1.00 0.54 N ATOM 0 H LYS A 27 -1.374 3.092 0.561 1.00 0.22 H new ATOM 0 HA LYS A 27 -0.650 2.305 3.268 1.00 0.30 H new ATOM 0 HB2 LYS A 27 -3.502 1.811 2.306 1.00 0.39 H new ATOM 0 HB3 LYS A 27 -2.861 1.609 3.925 1.00 0.39 H new ATOM 0 HG2 LYS A 27 -2.547 4.067 4.145 1.00 0.36 H new ATOM 0 HG3 LYS A 27 -3.079 4.308 2.492 1.00 0.36 H new ATOM 0 HD2 LYS A 27 -5.305 3.237 3.107 1.00 0.45 H new ATOM 0 HD3 LYS A 27 -4.764 3.155 4.772 1.00 0.45 H new ATOM 0 HE2 LYS A 27 -6.109 5.211 4.420 1.00 0.50 H new ATOM 0 HE3 LYS A 27 -4.454 5.639 4.810 1.00 0.50 H new ATOM 0 HZ1 LYS A 27 -5.633 6.713 2.761 1.00 0.54 H new ATOM 0 HZ2 LYS A 27 -3.999 6.265 2.648 1.00 0.54 H new ATOM 0 HZ3 LYS A 27 -5.200 5.272 1.973 1.00 0.54 H new ATOM 377 N CYS A 28 -0.906 -0.178 2.553 1.00 0.26 N ATOM 378 CA CYS A 28 -0.717 -1.529 2.027 1.00 0.27 C ATOM 379 C CYS A 28 -1.851 -2.394 2.563 1.00 0.32 C ATOM 380 O CYS A 28 -1.785 -2.901 3.681 1.00 0.45 O ATOM 381 CB CYS A 28 0.642 -2.105 2.445 1.00 0.31 C ATOM 382 SG CYS A 28 1.253 -3.186 1.125 1.00 0.30 S ATOM 0 H CYS A 28 -0.838 -0.111 3.569 1.00 0.26 H new ATOM 0 HA CYS A 28 -0.731 -1.508 0.937 1.00 0.27 H new ATOM 0 HB2 CYS A 28 1.352 -1.299 2.631 1.00 0.31 H new ATOM 0 HB3 CYS A 28 0.544 -2.664 3.375 1.00 0.31 H new ATOM 387 N ASN A 29 -2.919 -2.490 1.783 1.00 0.29 N ATOM 388 CA ASN A 29 -4.111 -3.220 2.210 1.00 0.37 C ATOM 389 C ASN A 29 -4.543 -4.289 1.209 1.00 0.31 C ATOM 390 O ASN A 29 -4.516 -4.072 -0.003 1.00 0.34 O ATOM 391 CB ASN A 29 -5.251 -2.213 2.378 1.00 0.51 C ATOM 392 CG ASN A 29 -5.237 -1.231 1.210 1.00 0.54 C ATOM 393 OD1 ASN A 29 -5.687 -0.096 1.342 1.00 0.73 O ATOM 394 ND2 ASN A 29 -4.749 -1.609 0.062 1.00 0.49 N ATOM 0 H ASN A 29 -2.987 -2.074 0.854 1.00 0.29 H new ATOM 0 HA ASN A 29 -3.874 -3.730 3.144 1.00 0.37 H new ATOM 0 HB2 ASN A 29 -6.208 -2.734 2.418 1.00 0.51 H new ATOM 0 HB3 ASN A 29 -5.141 -1.676 3.320 1.00 0.51 H new ATOM 0 HD21 ASN A 29 -4.741 -0.962 -0.727 1.00 0.49 H new ATOM 0 HD22 ASN A 29 -4.375 -2.552 -0.048 1.00 0.49 H new ATOM 401 N ILE A 30 -4.991 -5.420 1.740 1.00 0.35 N ATOM 402 CA ILE A 30 -5.488 -6.516 0.911 1.00 0.36 C ATOM 403 C ILE A 30 -6.867 -6.176 0.364 1.00 0.40 C ATOM 404 O ILE A 30 -7.778 -5.815 1.109 1.00 0.48 O ATOM 405 CB ILE A 30 -5.532 -7.836 1.705 1.00 0.43 C ATOM 406 CG1 ILE A 30 -5.394 -7.549 3.200 1.00 0.46 C ATOM 407 CG2 ILE A 30 -4.398 -8.765 1.259 1.00 0.49 C ATOM 408 CD1 ILE A 30 -3.943 -7.156 3.493 1.00 0.49 C ATOM 0 H ILE A 30 -5.021 -5.604 2.743 1.00 0.35 H new ATOM 0 HA ILE A 30 -4.801 -6.651 0.075 1.00 0.36 H new ATOM 0 HB ILE A 30 -6.488 -8.324 1.514 1.00 0.43 H new ATOM 0 HG12 ILE A 30 -6.070 -6.746 3.494 1.00 0.46 H new ATOM 0 HG13 ILE A 30 -5.672 -8.429 3.781 1.00 0.46 H new ATOM 0 HG21 ILE A 30 -4.442 -9.693 1.829 1.00 0.49 H new ATOM 0 HG22 ILE A 30 -4.505 -8.986 0.197 1.00 0.49 H new ATOM 0 HG23 ILE A 30 -3.439 -8.278 1.433 1.00 0.49 H new ATOM 0 HD11 ILE A 30 -3.830 -6.948 4.557 1.00 0.49 H new ATOM 0 HD12 ILE A 30 -3.280 -7.974 3.211 1.00 0.49 H new ATOM 0 HD13 ILE A 30 -3.684 -6.266 2.920 1.00 0.49 H new ATOM 420 N GLY A 31 -6.995 -6.283 -0.950 1.00 0.40 N ATOM 421 CA GLY A 31 -8.254 -5.975 -1.628 1.00 0.47 C ATOM 422 C GLY A 31 -8.123 -4.720 -2.487 1.00 0.44 C ATOM 423 O GLY A 31 -8.913 -4.502 -3.404 1.00 0.51 O ATOM 0 H GLY A 31 -6.244 -6.581 -1.572 1.00 0.40 H new ATOM 0 HA2 GLY A 31 -8.550 -6.818 -2.253 1.00 0.47 H new ATOM 0 HA3 GLY A 31 -9.043 -5.833 -0.890 1.00 0.47 H new ATOM 427 N LYS A 32 -7.116 -3.907 -2.190 1.00 0.39 N ATOM 428 CA LYS A 32 -6.878 -2.679 -2.947 1.00 0.38 C ATOM 429 C LYS A 32 -5.458 -2.675 -3.519 1.00 0.33 C ATOM 430 O LYS A 32 -4.512 -3.106 -2.860 1.00 0.33 O ATOM 431 CB LYS A 32 -7.078 -1.458 -2.046 1.00 0.41 C ATOM 432 CG LYS A 32 -8.555 -1.327 -1.658 1.00 0.50 C ATOM 433 CD LYS A 32 -8.939 0.157 -1.571 1.00 0.53 C ATOM 434 CE LYS A 32 -8.356 0.775 -0.295 1.00 0.72 C ATOM 435 NZ LYS A 32 -8.708 2.226 -0.251 1.00 1.11 N ATOM 0 H LYS A 32 -6.452 -4.073 -1.434 1.00 0.39 H new ATOM 0 HA LYS A 32 -7.591 -2.635 -3.771 1.00 0.38 H new ATOM 0 HB2 LYS A 32 -6.465 -1.553 -1.149 1.00 0.41 H new ATOM 0 HB3 LYS A 32 -6.748 -0.557 -2.563 1.00 0.41 H new ATOM 0 HG2 LYS A 32 -9.180 -1.832 -2.395 1.00 0.50 H new ATOM 0 HG3 LYS A 32 -8.734 -1.815 -0.700 1.00 0.50 H new ATOM 0 HD2 LYS A 32 -8.566 0.690 -2.446 1.00 0.53 H new ATOM 0 HD3 LYS A 32 -10.024 0.261 -1.573 1.00 0.53 H new ATOM 0 HE2 LYS A 32 -8.750 0.265 0.584 1.00 0.72 H new ATOM 0 HE3 LYS A 32 -7.273 0.650 -0.277 1.00 0.72 H new ATOM 0 HZ1 LYS A 32 -7.838 2.795 -0.283 1.00 1.11 H new ATOM 0 HZ2 LYS A 32 -9.307 2.463 -1.068 1.00 1.11 H new ATOM 0 HZ3 LYS A 32 -9.224 2.431 0.628 1.00 1.11 H new ATOM 449 N LYS A 33 -5.317 -2.199 -4.754 1.00 0.36 N ATOM 450 CA LYS A 33 -4.008 -2.160 -5.407 1.00 0.34 C ATOM 451 C LYS A 33 -3.786 -0.824 -6.122 1.00 0.34 C ATOM 452 O LYS A 33 -4.533 -0.466 -7.039 1.00 0.45 O ATOM 453 CB LYS A 33 -3.907 -3.320 -6.409 1.00 0.41 C ATOM 454 CG LYS A 33 -2.857 -3.013 -7.488 1.00 0.47 C ATOM 455 CD LYS A 33 -3.562 -2.609 -8.792 1.00 0.63 C ATOM 456 CE LYS A 33 -2.857 -1.401 -9.417 1.00 0.67 C ATOM 457 NZ LYS A 33 -3.635 -0.166 -9.115 1.00 0.63 N ATOM 0 H LYS A 33 -6.085 -1.838 -5.320 1.00 0.36 H new ATOM 0 HA LYS A 33 -3.235 -2.262 -4.646 1.00 0.34 H new ATOM 0 HB2 LYS A 33 -3.640 -4.238 -5.885 1.00 0.41 H new ATOM 0 HB3 LYS A 33 -4.877 -3.490 -6.876 1.00 0.41 H new ATOM 0 HG2 LYS A 33 -2.201 -2.209 -7.153 1.00 0.47 H new ATOM 0 HG3 LYS A 33 -2.229 -3.887 -7.658 1.00 0.47 H new ATOM 0 HD2 LYS A 33 -3.557 -3.445 -9.491 1.00 0.63 H new ATOM 0 HD3 LYS A 33 -4.606 -2.367 -8.591 1.00 0.63 H new ATOM 0 HE2 LYS A 33 -1.845 -1.312 -9.023 1.00 0.67 H new ATOM 0 HE3 LYS A 33 -2.769 -1.535 -10.495 1.00 0.67 H new ATOM 0 HZ1 LYS A 33 -3.017 0.665 -9.210 1.00 0.63 H new ATOM 0 HZ2 LYS A 33 -4.430 -0.085 -9.781 1.00 0.63 H new ATOM 0 HZ3 LYS A 33 -4.001 -0.216 -8.143 1.00 0.63 H new ATOM 471 N ASP A 34 -2.756 -0.099 -5.700 1.00 0.28 N ATOM 472 CA ASP A 34 -2.428 1.192 -6.299 1.00 0.31 C ATOM 473 C ASP A 34 -1.673 1.004 -7.616 1.00 0.46 C ATOM 474 O ASP A 34 -0.660 0.323 -7.613 1.00 0.55 O ATOM 475 CB ASP A 34 -1.572 2.008 -5.326 1.00 0.31 C ATOM 476 CG ASP A 34 -2.135 3.414 -5.184 1.00 0.31 C ATOM 477 OD1 ASP A 34 -3.265 3.539 -4.747 1.00 0.33 O ATOM 478 OD2 ASP A 34 -1.425 4.350 -5.509 1.00 0.43 O ATOM 479 OXT ASP A 34 -2.132 1.530 -8.620 1.00 0.57 O ATOM 0 H ASP A 34 -2.132 -0.383 -4.944 1.00 0.28 H new ATOM 0 HA ASP A 34 -3.357 1.724 -6.506 1.00 0.31 H new ATOM 0 HB2 ASP A 34 -1.548 1.518 -4.353 1.00 0.31 H new ATOM 0 HB3 ASP A 34 -0.544 2.054 -5.685 1.00 0.31 H new TER 484 ASP A 34