USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 221 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 15 ASN : amide:sc= -7.07! C(o=-13!,f=-14!) USER MOD Set 1.2: A 29 THR OG1 : rot -150:sc= -5.78! USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.313 USER MOD Single : A 8 THR OG1 : rot -170:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -1.24! USER MOD Single : A 11 LYS NZ :NH3+ -129:sc= 0 (180deg=-0.0431) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot -62:sc= 0.0621 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 14:sc= 1.06 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N VAL A 2 4.354 1.121 8.478 1.00 15.00 N ATOM 19 CA VAL A 2 2.897 1.335 8.237 1.00 15.00 C ATOM 20 C VAL A 2 2.067 0.597 9.291 1.00 15.00 C ATOM 21 O VAL A 2 2.526 -0.337 9.918 1.00 15.00 O ATOM 22 CB VAL A 2 2.635 0.758 6.844 1.00 15.00 C ATOM 23 CG1 VAL A 2 3.336 -0.595 6.703 1.00 15.00 C ATOM 24 CG2 VAL A 2 1.129 0.571 6.644 1.00 15.00 C ATOM 0 HA VAL A 2 2.621 2.388 8.300 1.00 15.00 H new ATOM 0 HB VAL A 2 3.023 1.446 6.093 1.00 15.00 H new ATOM 0 HG11 VAL A 2 3.146 -1.001 5.710 1.00 15.00 H new ATOM 0 HG12 VAL A 2 4.409 -0.465 6.843 1.00 15.00 H new ATOM 0 HG13 VAL A 2 2.953 -1.284 7.456 1.00 15.00 H new ATOM 0 HG21 VAL A 2 0.942 0.160 5.652 1.00 15.00 H new ATOM 0 HG22 VAL A 2 0.744 -0.114 7.399 1.00 15.00 H new ATOM 0 HG23 VAL A 2 0.627 1.534 6.738 1.00 15.00 H new ATOM 34 N THR A 3 0.844 1.011 9.490 1.00 15.00 N ATOM 35 CA THR A 3 -0.022 0.336 10.500 1.00 15.00 C ATOM 36 C THR A 3 -1.493 0.467 10.096 1.00 15.00 C ATOM 37 O THR A 3 -2.348 0.760 10.907 1.00 15.00 O ATOM 38 CB THR A 3 0.242 1.077 11.813 1.00 15.00 C ATOM 39 OG1 THR A 3 1.620 0.974 12.142 1.00 15.00 O ATOM 40 CG2 THR A 3 -0.600 0.456 12.929 1.00 15.00 C ATOM 0 H THR A 3 0.407 1.789 8.996 1.00 15.00 H new ATOM 0 HA THR A 3 0.194 -0.729 10.587 1.00 15.00 H new ATOM 0 HB THR A 3 -0.028 2.127 11.700 1.00 15.00 H new ATOM 0 HG1 THR A 3 1.792 1.449 12.982 1.00 15.00 H new ATOM 0 HG21 THR A 3 -0.412 0.984 13.864 1.00 15.00 H new ATOM 0 HG22 THR A 3 -1.657 0.535 12.674 1.00 15.00 H new ATOM 0 HG23 THR A 3 -0.332 -0.594 13.045 1.00 15.00 H new ATOM 48 N CYS A 4 -1.790 0.257 8.843 1.00 15.00 N ATOM 49 CA CYS A 4 -3.200 0.376 8.376 1.00 15.00 C ATOM 50 C CYS A 4 -3.884 -1.001 8.410 1.00 15.00 C ATOM 51 O CYS A 4 -3.301 -1.986 8.819 1.00 15.00 O ATOM 52 CB CYS A 4 -3.076 0.961 6.949 1.00 15.00 C ATOM 53 SG CYS A 4 -3.805 -0.128 5.688 1.00 15.00 S ATOM 0 H CYS A 4 -1.115 0.007 8.120 1.00 15.00 H new ATOM 0 HA CYS A 4 -3.822 1.014 9.003 1.00 15.00 H new ATOM 0 HB2 CYS A 4 -3.568 1.933 6.914 1.00 15.00 H new ATOM 0 HB3 CYS A 4 -2.024 1.127 6.717 1.00 15.00 H new ATOM 58 N GLU A 5 -5.116 -1.072 7.980 1.00 15.00 N ATOM 59 CA GLU A 5 -5.839 -2.376 7.983 1.00 15.00 C ATOM 60 C GLU A 5 -5.389 -3.228 6.795 1.00 15.00 C ATOM 61 O GLU A 5 -5.117 -2.711 5.729 1.00 15.00 O ATOM 62 CB GLU A 5 -7.317 -2.008 7.844 1.00 15.00 C ATOM 63 CG GLU A 5 -7.818 -1.387 9.148 1.00 15.00 C ATOM 64 CD GLU A 5 -8.953 -0.407 8.841 1.00 15.00 C ATOM 65 OE1 GLU A 5 -10.024 -0.865 8.481 1.00 15.00 O ATOM 66 OE2 GLU A 5 -8.730 0.785 8.971 1.00 15.00 O ATOM 0 H GLU A 5 -5.653 -0.281 7.626 1.00 15.00 H new ATOM 0 HA GLU A 5 -5.645 -2.955 8.886 1.00 15.00 H new ATOM 0 HB2 GLU A 5 -7.451 -1.306 7.021 1.00 15.00 H new ATOM 0 HB3 GLU A 5 -7.902 -2.896 7.605 1.00 15.00 H new ATOM 0 HG2 GLU A 5 -8.169 -2.167 9.824 1.00 15.00 H new ATOM 0 HG3 GLU A 5 -7.003 -0.870 9.654 1.00 15.00 H new ATOM 73 N PRO A 6 -5.325 -4.512 7.019 1.00 15.00 N ATOM 74 CA PRO A 6 -4.902 -5.448 5.952 1.00 15.00 C ATOM 75 C PRO A 6 -6.010 -5.601 4.906 1.00 15.00 C ATOM 76 O PRO A 6 -7.058 -6.155 5.172 1.00 15.00 O ATOM 77 CB PRO A 6 -4.668 -6.759 6.697 1.00 15.00 C ATOM 78 CG PRO A 6 -5.519 -6.666 7.924 1.00 15.00 C ATOM 79 CD PRO A 6 -5.635 -5.204 8.274 1.00 15.00 C ATOM 0 HA PRO A 6 -4.019 -5.110 5.410 1.00 15.00 H new ATOM 0 HB2 PRO A 6 -4.950 -7.616 6.085 1.00 15.00 H new ATOM 0 HB3 PRO A 6 -3.616 -6.884 6.955 1.00 15.00 H new ATOM 0 HG2 PRO A 6 -6.503 -7.098 7.744 1.00 15.00 H new ATOM 0 HG3 PRO A 6 -5.072 -7.224 8.746 1.00 15.00 H new ATOM 0 HD2 PRO A 6 -6.635 -4.957 8.629 1.00 15.00 H new ATOM 0 HD3 PRO A 6 -4.938 -4.927 9.065 1.00 15.00 H new ATOM 87 N GLY A 7 -5.784 -5.114 3.717 1.00 15.00 N ATOM 88 CA GLY A 7 -6.823 -5.229 2.654 1.00 15.00 C ATOM 89 C GLY A 7 -7.435 -3.853 2.387 1.00 15.00 C ATOM 90 O GLY A 7 -8.616 -3.727 2.129 1.00 15.00 O ATOM 0 H GLY A 7 -4.925 -4.641 3.435 1.00 15.00 H new ATOM 0 HA2 GLY A 7 -6.381 -5.626 1.740 1.00 15.00 H new ATOM 0 HA3 GLY A 7 -7.599 -5.930 2.963 1.00 15.00 H new ATOM 94 N THR A 8 -6.642 -2.818 2.452 1.00 15.00 N ATOM 95 CA THR A 8 -7.181 -1.448 2.205 1.00 15.00 C ATOM 96 C THR A 8 -6.253 -0.662 1.271 1.00 15.00 C ATOM 97 O THR A 8 -6.702 0.156 0.495 1.00 15.00 O ATOM 98 CB THR A 8 -7.237 -0.792 3.588 1.00 15.00 C ATOM 99 OG1 THR A 8 -8.352 -1.302 4.307 1.00 15.00 O ATOM 100 CG2 THR A 8 -7.377 0.724 3.433 1.00 15.00 C ATOM 0 H THR A 8 -5.645 -2.861 2.665 1.00 15.00 H new ATOM 0 HA THR A 8 -8.158 -1.472 1.722 1.00 15.00 H new ATOM 0 HB THR A 8 -6.319 -1.015 4.133 1.00 15.00 H new ATOM 0 HG1 THR A 8 -8.484 -0.775 5.123 1.00 15.00 H new ATOM 0 HG21 THR A 8 -7.417 1.188 4.418 1.00 15.00 H new ATOM 0 HG22 THR A 8 -6.521 1.114 2.882 1.00 15.00 H new ATOM 0 HG23 THR A 8 -8.293 0.951 2.888 1.00 15.00 H new ATOM 108 N THR A 9 -4.970 -0.906 1.354 1.00 15.00 N ATOM 109 CA THR A 9 -3.986 -0.180 0.487 1.00 15.00 C ATOM 110 C THR A 9 -4.288 1.322 0.451 1.00 15.00 C ATOM 111 O THR A 9 -5.229 1.796 1.054 1.00 15.00 O ATOM 112 CB THR A 9 -4.110 -0.812 -0.908 1.00 15.00 C ATOM 113 OG1 THR A 9 -2.977 -0.452 -1.685 1.00 15.00 O ATOM 114 CG2 THR A 9 -5.378 -0.323 -1.613 1.00 15.00 C ATOM 0 H THR A 9 -4.555 -1.585 1.992 1.00 15.00 H new ATOM 0 HA THR A 9 -2.970 -0.272 0.871 1.00 15.00 H new ATOM 0 HB THR A 9 -4.165 -1.895 -0.798 1.00 15.00 H new ATOM 0 HG1 THR A 9 -3.050 -0.854 -2.576 1.00 15.00 H new ATOM 0 HG21 THR A 9 -5.446 -0.783 -2.599 1.00 15.00 H new ATOM 0 HG22 THR A 9 -6.252 -0.599 -1.023 1.00 15.00 H new ATOM 0 HG23 THR A 9 -5.340 0.761 -1.720 1.00 15.00 H new ATOM 122 N PHE A 10 -3.481 2.076 -0.243 1.00 15.00 N ATOM 123 CA PHE A 10 -3.707 3.550 -0.313 1.00 15.00 C ATOM 124 C PHE A 10 -2.543 4.225 -1.042 1.00 15.00 C ATOM 125 O PHE A 10 -1.777 3.585 -1.733 1.00 15.00 O ATOM 126 CB PHE A 10 -3.769 4.021 1.143 1.00 15.00 C ATOM 127 CG PHE A 10 -2.661 3.370 1.938 1.00 15.00 C ATOM 128 CD1 PHE A 10 -1.362 3.892 1.890 1.00 15.00 C ATOM 129 CD2 PHE A 10 -2.932 2.244 2.726 1.00 15.00 C ATOM 130 CE1 PHE A 10 -0.337 3.289 2.629 1.00 15.00 C ATOM 131 CE2 PHE A 10 -1.907 1.642 3.463 1.00 15.00 C ATOM 132 CZ PHE A 10 -0.609 2.163 3.415 1.00 15.00 C ATOM 0 H PHE A 10 -2.674 1.736 -0.766 1.00 15.00 H new ATOM 0 HA PHE A 10 -4.618 3.799 -0.858 1.00 15.00 H new ATOM 0 HB2 PHE A 10 -3.673 5.106 1.189 1.00 15.00 H new ATOM 0 HB3 PHE A 10 -4.737 3.768 1.576 1.00 15.00 H new ATOM 0 HD1 PHE A 10 -1.151 4.760 1.283 1.00 15.00 H new ATOM 0 HD2 PHE A 10 -3.933 1.840 2.764 1.00 15.00 H new ATOM 0 HE1 PHE A 10 0.664 3.693 2.593 1.00 15.00 H new ATOM 0 HE2 PHE A 10 -2.117 0.774 4.070 1.00 15.00 H new ATOM 0 HZ PHE A 10 0.182 1.697 3.984 1.00 15.00 H new ATOM 142 N LYS A 11 -2.404 5.514 -0.890 1.00 15.00 N ATOM 143 CA LYS A 11 -1.286 6.227 -1.574 1.00 15.00 C ATOM 144 C LYS A 11 -0.327 6.819 -0.537 1.00 15.00 C ATOM 145 O LYS A 11 -0.735 7.508 0.377 1.00 15.00 O ATOM 146 CB LYS A 11 -1.958 7.339 -2.379 1.00 15.00 C ATOM 147 CG LYS A 11 -1.346 7.398 -3.780 1.00 15.00 C ATOM 148 CD LYS A 11 -2.460 7.344 -4.828 1.00 15.00 C ATOM 149 CE LYS A 11 -2.418 8.611 -5.685 1.00 15.00 C ATOM 150 NZ LYS A 11 -3.003 9.677 -4.826 1.00 15.00 N ATOM 0 H LYS A 11 -3.014 6.103 -0.324 1.00 15.00 H new ATOM 0 HA LYS A 11 -0.699 5.563 -2.209 1.00 15.00 H new ATOM 0 HB2 LYS A 11 -3.030 7.156 -2.447 1.00 15.00 H new ATOM 0 HB3 LYS A 11 -1.829 8.296 -1.874 1.00 15.00 H new ATOM 0 HG2 LYS A 11 -0.767 8.314 -3.897 1.00 15.00 H new ATOM 0 HG3 LYS A 11 -0.658 6.565 -3.923 1.00 15.00 H new ATOM 0 HD2 LYS A 11 -2.339 6.462 -5.458 1.00 15.00 H new ATOM 0 HD3 LYS A 11 -3.430 7.255 -4.339 1.00 15.00 H new ATOM 0 HE2 LYS A 11 -1.397 8.856 -5.978 1.00 15.00 H new ATOM 0 HE3 LYS A 11 -2.991 8.485 -6.604 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 -3.750 10.175 -5.351 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 -3.408 9.249 -3.969 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 -2.260 10.353 -4.557 1.00 15.00 H new ATOM 164 N ASP A 12 0.944 6.558 -0.674 1.00 15.00 N ATOM 165 CA ASP A 12 1.927 7.105 0.292 1.00 15.00 C ATOM 166 C ASP A 12 3.188 7.532 -0.456 1.00 15.00 C ATOM 167 O ASP A 12 3.736 6.786 -1.242 1.00 15.00 O ATOM 168 CB ASP A 12 2.233 5.947 1.243 1.00 15.00 C ATOM 169 CG ASP A 12 2.991 6.475 2.463 1.00 15.00 C ATOM 170 OD1 ASP A 12 2.591 7.502 2.985 1.00 15.00 O ATOM 171 OD2 ASP A 12 3.957 5.841 2.855 1.00 15.00 O ATOM 0 H ASP A 12 1.342 5.986 -1.419 1.00 15.00 H new ATOM 0 HA ASP A 12 1.553 7.978 0.828 1.00 15.00 H new ATOM 0 HB2 ASP A 12 1.307 5.466 1.557 1.00 15.00 H new ATOM 0 HB3 ASP A 12 2.828 5.190 0.732 1.00 15.00 H new ATOM 176 N LYS A 13 3.656 8.724 -0.221 1.00 15.00 N ATOM 177 CA LYS A 13 4.885 9.192 -0.926 1.00 15.00 C ATOM 178 C LYS A 13 4.600 9.337 -2.421 1.00 15.00 C ATOM 179 O LYS A 13 3.523 9.731 -2.822 1.00 15.00 O ATOM 180 CB LYS A 13 5.945 8.109 -0.696 1.00 15.00 C ATOM 181 CG LYS A 13 5.721 7.439 0.656 1.00 15.00 C ATOM 182 CD LYS A 13 7.066 7.162 1.330 1.00 15.00 C ATOM 183 CE LYS A 13 7.628 5.833 0.822 1.00 15.00 C ATOM 184 NZ LYS A 13 9.087 5.892 1.117 1.00 15.00 N ATOM 0 H LYS A 13 3.244 9.395 0.427 1.00 15.00 H new ATOM 0 HA LYS A 13 5.218 10.161 -0.554 1.00 15.00 H new ATOM 0 HB2 LYS A 13 5.896 7.366 -1.492 1.00 15.00 H new ATOM 0 HB3 LYS A 13 6.941 8.550 -0.732 1.00 15.00 H new ATOM 0 HG2 LYS A 13 5.111 8.080 1.292 1.00 15.00 H new ATOM 0 HG3 LYS A 13 5.172 6.507 0.523 1.00 15.00 H new ATOM 0 HD2 LYS A 13 7.765 7.970 1.116 1.00 15.00 H new ATOM 0 HD3 LYS A 13 6.942 7.126 2.412 1.00 15.00 H new ATOM 0 HE2 LYS A 13 7.158 4.988 1.325 1.00 15.00 H new ATOM 0 HE3 LYS A 13 7.446 5.710 -0.246 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 9.542 5.013 0.796 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 9.509 6.702 0.620 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 9.230 6.002 2.141 1.00 15.00 H new ATOM 198 N CYS A 14 5.549 9.001 -3.251 1.00 15.00 N ATOM 199 CA CYS A 14 5.321 9.098 -4.720 1.00 15.00 C ATOM 200 C CYS A 14 4.830 7.748 -5.243 1.00 15.00 C ATOM 201 O CYS A 14 4.992 7.418 -6.402 1.00 15.00 O ATOM 202 CB CYS A 14 6.686 9.443 -5.316 1.00 15.00 C ATOM 203 SG CYS A 14 7.156 11.119 -4.822 1.00 15.00 S ATOM 0 H CYS A 14 6.471 8.664 -2.976 1.00 15.00 H new ATOM 0 HA CYS A 14 4.572 9.845 -4.983 1.00 15.00 H new ATOM 0 HB2 CYS A 14 7.435 8.728 -4.974 1.00 15.00 H new ATOM 0 HB3 CYS A 14 6.649 9.370 -6.403 1.00 15.00 H new ATOM 208 N ASN A 15 4.239 6.958 -4.387 1.00 15.00 N ATOM 209 CA ASN A 15 3.745 5.621 -4.821 1.00 15.00 C ATOM 210 C ASN A 15 2.584 5.165 -3.937 1.00 15.00 C ATOM 211 O ASN A 15 2.155 5.862 -3.040 1.00 15.00 O ATOM 212 CB ASN A 15 4.939 4.688 -4.639 1.00 15.00 C ATOM 213 CG ASN A 15 5.897 4.851 -5.820 1.00 15.00 C ATOM 214 OD1 ASN A 15 7.075 5.079 -5.634 1.00 15.00 O ATOM 215 ND2 ASN A 15 5.437 4.741 -7.037 1.00 15.00 N ATOM 0 H ASN A 15 4.077 7.182 -3.405 1.00 15.00 H new ATOM 0 HA ASN A 15 3.377 5.634 -5.847 1.00 15.00 H new ATOM 0 HB2 ASN A 15 5.453 4.916 -3.705 1.00 15.00 H new ATOM 0 HB3 ASN A 15 4.600 3.654 -4.572 1.00 15.00 H new ATOM 0 HD21 ASN A 15 6.067 4.847 -7.832 1.00 15.00 H new ATOM 0 HD22 ASN A 15 4.447 4.549 -7.193 1.00 15.00 H new ATOM 222 N THR A 16 2.083 3.990 -4.187 1.00 15.00 N ATOM 223 CA THR A 16 0.954 3.459 -3.371 1.00 15.00 C ATOM 224 C THR A 16 1.478 2.375 -2.428 1.00 15.00 C ATOM 225 O THR A 16 2.598 1.926 -2.549 1.00 15.00 O ATOM 226 CB THR A 16 -0.035 2.887 -4.400 1.00 15.00 C ATOM 227 OG1 THR A 16 -0.997 3.881 -4.724 1.00 15.00 O ATOM 228 CG2 THR A 16 -0.750 1.657 -3.833 1.00 15.00 C ATOM 0 H THR A 16 2.409 3.368 -4.927 1.00 15.00 H new ATOM 0 HA THR A 16 0.478 4.214 -2.746 1.00 15.00 H new ATOM 0 HB THR A 16 0.516 2.592 -5.293 1.00 15.00 H new ATOM 0 HG1 THR A 16 -1.505 4.119 -3.920 1.00 15.00 H new ATOM 0 HG21 THR A 16 -1.446 1.266 -4.575 1.00 15.00 H new ATOM 0 HG22 THR A 16 -0.015 0.891 -3.586 1.00 15.00 H new ATOM 0 HG23 THR A 16 -1.299 1.937 -2.934 1.00 15.00 H new ATOM 236 N CYS A 17 0.678 1.958 -1.488 1.00 15.00 N ATOM 237 CA CYS A 17 1.142 0.910 -0.539 1.00 15.00 C ATOM 238 C CYS A 17 -0.004 -0.044 -0.190 1.00 15.00 C ATOM 239 O CYS A 17 -0.951 0.323 0.476 1.00 15.00 O ATOM 240 CB CYS A 17 1.595 1.685 0.695 1.00 15.00 C ATOM 241 SG CYS A 17 3.206 1.066 1.240 1.00 15.00 S ATOM 0 H CYS A 17 -0.272 2.296 -1.336 1.00 15.00 H new ATOM 0 HA CYS A 17 1.939 0.295 -0.956 1.00 15.00 H new ATOM 0 HB2 CYS A 17 1.661 2.749 0.465 1.00 15.00 H new ATOM 0 HB3 CYS A 17 0.862 1.576 1.495 1.00 15.00 H new ATOM 246 N ARG A 18 0.079 -1.269 -0.634 1.00 15.00 N ATOM 247 CA ARG A 18 -1.001 -2.252 -0.327 1.00 15.00 C ATOM 248 C ARG A 18 -0.827 -2.804 1.086 1.00 15.00 C ATOM 249 O ARG A 18 0.110 -3.519 1.378 1.00 15.00 O ATOM 250 CB ARG A 18 -0.836 -3.361 -1.366 1.00 15.00 C ATOM 251 CG ARG A 18 -1.644 -4.589 -0.941 1.00 15.00 C ATOM 252 CD ARG A 18 -3.135 -4.244 -0.931 1.00 15.00 C ATOM 253 NE ARG A 18 -3.834 -5.550 -1.077 1.00 15.00 N ATOM 254 CZ ARG A 18 -5.090 -5.659 -0.738 1.00 15.00 C ATOM 255 NH1 ARG A 18 -5.874 -4.619 -0.794 1.00 15.00 N ATOM 256 NH2 ARG A 18 -5.562 -6.810 -0.340 1.00 15.00 N ATOM 0 H ARG A 18 0.848 -1.632 -1.197 1.00 15.00 H new ATOM 0 HA ARG A 18 -1.993 -1.803 -0.369 1.00 15.00 H new ATOM 0 HB2 ARG A 18 -1.173 -3.012 -2.342 1.00 15.00 H new ATOM 0 HB3 ARG A 18 0.217 -3.624 -1.468 1.00 15.00 H new ATOM 0 HG2 ARG A 18 -1.456 -5.415 -1.626 1.00 15.00 H new ATOM 0 HG3 ARG A 18 -1.330 -4.919 0.049 1.00 15.00 H new ATOM 0 HD2 ARG A 18 -3.419 -3.746 -0.004 1.00 15.00 H new ATOM 0 HD3 ARG A 18 -3.389 -3.567 -1.747 1.00 15.00 H new ATOM 0 HE ARG A 18 -3.332 -6.359 -1.442 1.00 15.00 H new ATOM 0 HH11 ARG A 18 -5.506 -3.719 -1.103 1.00 15.00 H new ATOM 0 HH12 ARG A 18 -6.855 -4.705 -0.529 1.00 15.00 H new ATOM 0 HH21 ARG A 18 -4.949 -7.624 -0.294 1.00 15.00 H new ATOM 0 HH22 ARG A 18 -6.543 -6.895 -0.075 1.00 15.00 H new ATOM 270 N CYS A 19 -1.730 -2.472 1.963 1.00 15.00 N ATOM 271 CA CYS A 19 -1.640 -2.967 3.361 1.00 15.00 C ATOM 272 C CYS A 19 -1.565 -4.497 3.372 1.00 15.00 C ATOM 273 O CYS A 19 -2.479 -5.175 2.948 1.00 15.00 O ATOM 274 CB CYS A 19 -2.932 -2.479 4.016 1.00 15.00 C ATOM 275 SG CYS A 19 -2.562 -1.719 5.615 1.00 15.00 S ATOM 0 H CYS A 19 -2.533 -1.874 1.769 1.00 15.00 H new ATOM 0 HA CYS A 19 -0.753 -2.609 3.884 1.00 15.00 H new ATOM 0 HB2 CYS A 19 -3.429 -1.758 3.367 1.00 15.00 H new ATOM 0 HB3 CYS A 19 -3.620 -3.314 4.151 1.00 15.00 H new ATOM 280 N GLY A 20 -0.479 -5.044 3.847 1.00 15.00 N ATOM 281 CA GLY A 20 -0.341 -6.529 3.879 1.00 15.00 C ATOM 282 C GLY A 20 -1.603 -7.152 4.478 1.00 15.00 C ATOM 283 O GLY A 20 -2.514 -6.462 4.888 1.00 15.00 O ATOM 0 H GLY A 20 0.319 -4.527 4.215 1.00 15.00 H new ATOM 0 HA2 GLY A 20 -0.179 -6.910 2.871 1.00 15.00 H new ATOM 0 HA3 GLY A 20 0.531 -6.810 4.470 1.00 15.00 H new ATOM 287 N SER A 21 -1.663 -8.455 4.532 1.00 15.00 N ATOM 288 CA SER A 21 -2.866 -9.125 5.106 1.00 15.00 C ATOM 289 C SER A 21 -2.705 -9.306 6.617 1.00 15.00 C ATOM 290 O SER A 21 -3.650 -9.608 7.320 1.00 15.00 O ATOM 291 CB SER A 21 -2.929 -10.482 4.409 1.00 15.00 C ATOM 292 OG SER A 21 -4.239 -11.019 4.543 1.00 15.00 O ATOM 0 H SER A 21 -0.931 -9.085 4.204 1.00 15.00 H new ATOM 0 HA SER A 21 -3.775 -8.543 4.953 1.00 15.00 H new ATOM 0 HB2 SER A 21 -2.674 -10.374 3.355 1.00 15.00 H new ATOM 0 HB3 SER A 21 -2.198 -11.162 4.846 1.00 15.00 H new ATOM 0 HG SER A 21 -4.283 -11.890 4.095 1.00 15.00 H new ATOM 298 N ASP A 22 -1.516 -9.124 7.124 1.00 15.00 N ATOM 299 CA ASP A 22 -1.299 -9.287 8.590 1.00 15.00 C ATOM 300 C ASP A 22 -1.337 -7.922 9.282 1.00 15.00 C ATOM 301 O ASP A 22 -1.277 -7.826 10.492 1.00 15.00 O ATOM 302 CB ASP A 22 0.088 -9.918 8.717 1.00 15.00 C ATOM 303 CG ASP A 22 -0.056 -11.402 9.062 1.00 15.00 C ATOM 304 OD1 ASP A 22 -0.594 -11.694 10.118 1.00 15.00 O ATOM 305 OD2 ASP A 22 0.372 -12.220 8.266 1.00 15.00 O ATOM 0 H ASP A 22 -0.687 -8.870 6.587 1.00 15.00 H new ATOM 0 HA ASP A 22 -2.068 -9.901 9.058 1.00 15.00 H new ATOM 0 HB2 ASP A 22 0.639 -9.803 7.783 1.00 15.00 H new ATOM 0 HB3 ASP A 22 0.662 -9.408 9.491 1.00 15.00 H new ATOM 310 N GLY A 23 -1.442 -6.865 8.524 1.00 15.00 N ATOM 311 CA GLY A 23 -1.490 -5.508 9.138 1.00 15.00 C ATOM 312 C GLY A 23 -0.078 -5.071 9.536 1.00 15.00 C ATOM 313 O GLY A 23 0.869 -5.825 9.431 1.00 15.00 O ATOM 0 H GLY A 23 -1.497 -6.883 7.506 1.00 15.00 H new ATOM 0 HA2 GLY A 23 -1.917 -4.794 8.433 1.00 15.00 H new ATOM 0 HA3 GLY A 23 -2.139 -5.517 10.014 1.00 15.00 H new ATOM 317 N LYS A 24 0.068 -3.858 9.996 1.00 15.00 N ATOM 318 CA LYS A 24 1.417 -3.370 10.403 1.00 15.00 C ATOM 319 C LYS A 24 2.427 -3.602 9.276 1.00 15.00 C ATOM 320 O LYS A 24 3.623 -3.621 9.496 1.00 15.00 O ATOM 321 CB LYS A 24 1.784 -4.201 11.633 1.00 15.00 C ATOM 322 CG LYS A 24 1.618 -3.349 12.894 1.00 15.00 C ATOM 323 CD LYS A 24 0.554 -3.975 13.798 1.00 15.00 C ATOM 324 CE LYS A 24 -0.091 -2.885 14.656 1.00 15.00 C ATOM 325 NZ LYS A 24 0.401 -3.143 16.039 1.00 15.00 N ATOM 0 H LYS A 24 -0.689 -3.183 10.108 1.00 15.00 H new ATOM 0 HA LYS A 24 1.422 -2.301 10.617 1.00 15.00 H new ATOM 0 HB2 LYS A 24 1.147 -5.084 11.692 1.00 15.00 H new ATOM 0 HB3 LYS A 24 2.812 -4.554 11.553 1.00 15.00 H new ATOM 0 HG2 LYS A 24 2.567 -3.279 13.426 1.00 15.00 H new ATOM 0 HG3 LYS A 24 1.329 -2.333 12.624 1.00 15.00 H new ATOM 0 HD2 LYS A 24 -0.204 -4.474 13.194 1.00 15.00 H new ATOM 0 HD3 LYS A 24 1.005 -4.736 14.436 1.00 15.00 H new ATOM 0 HE2 LYS A 24 0.197 -1.891 14.314 1.00 15.00 H new ATOM 0 HE3 LYS A 24 -1.179 -2.936 14.608 1.00 15.00 H new ATOM 0 HZ1 LYS A 24 0.001 -2.435 16.687 1.00 15.00 H new ATOM 0 HZ2 LYS A 24 0.106 -4.094 16.341 1.00 15.00 H new ATOM 0 HZ3 LYS A 24 1.439 -3.081 16.055 1.00 15.00 H new ATOM 339 N SER A 25 1.957 -3.777 8.074 1.00 15.00 N ATOM 340 CA SER A 25 2.889 -4.005 6.932 1.00 15.00 C ATOM 341 C SER A 25 2.201 -3.641 5.616 1.00 15.00 C ATOM 342 O SER A 25 1.040 -3.935 5.409 1.00 15.00 O ATOM 343 CB SER A 25 3.213 -5.497 6.975 1.00 15.00 C ATOM 344 OG SER A 25 4.240 -5.727 7.932 1.00 15.00 O ATOM 0 H SER A 25 0.966 -3.772 7.831 1.00 15.00 H new ATOM 0 HA SER A 25 3.789 -3.394 7.002 1.00 15.00 H new ATOM 0 HB2 SER A 25 2.322 -6.067 7.237 1.00 15.00 H new ATOM 0 HB3 SER A 25 3.533 -5.840 5.991 1.00 15.00 H new ATOM 0 HG SER A 25 4.346 -4.932 8.495 1.00 15.00 H new ATOM 350 N ALA A 26 2.906 -3.002 4.724 1.00 15.00 N ATOM 351 CA ALA A 26 2.285 -2.620 3.425 1.00 15.00 C ATOM 352 C ALA A 26 3.335 -2.631 2.312 1.00 15.00 C ATOM 353 O ALA A 26 4.479 -2.276 2.517 1.00 15.00 O ATOM 354 CB ALA A 26 1.752 -1.204 3.646 1.00 15.00 C ATOM 0 H ALA A 26 3.882 -2.729 4.838 1.00 15.00 H new ATOM 0 HA ALA A 26 1.498 -3.311 3.123 1.00 15.00 H new ATOM 0 HB1 ALA A 26 1.277 -0.847 2.732 1.00 15.00 H new ATOM 0 HB2 ALA A 26 1.022 -1.212 4.455 1.00 15.00 H new ATOM 0 HB3 ALA A 26 2.577 -0.542 3.909 1.00 15.00 H new ATOM 360 N ALA A 27 2.952 -3.030 1.131 1.00 15.00 N ATOM 361 CA ALA A 27 3.923 -3.058 0.000 1.00 15.00 C ATOM 362 C ALA A 27 3.876 -1.737 -0.754 1.00 15.00 C ATOM 363 O ALA A 27 2.911 -1.436 -1.426 1.00 15.00 O ATOM 364 CB ALA A 27 3.450 -4.184 -0.909 1.00 15.00 C ATOM 0 H ALA A 27 2.008 -3.338 0.899 1.00 15.00 H new ATOM 0 HA ALA A 27 4.946 -3.210 0.344 1.00 15.00 H new ATOM 0 HB1 ALA A 27 4.118 -4.265 -1.766 1.00 15.00 H new ATOM 0 HB2 ALA A 27 3.454 -5.124 -0.356 1.00 15.00 H new ATOM 0 HB3 ALA A 27 2.439 -3.971 -1.256 1.00 15.00 H new ATOM 370 N CYS A 28 4.899 -0.944 -0.656 1.00 15.00 N ATOM 371 CA CYS A 28 4.877 0.352 -1.377 1.00 15.00 C ATOM 372 C CYS A 28 5.529 0.209 -2.754 1.00 15.00 C ATOM 373 O CYS A 28 6.544 -0.442 -2.906 1.00 15.00 O ATOM 374 CB CYS A 28 5.671 1.317 -0.497 1.00 15.00 C ATOM 375 SG CYS A 28 4.529 2.364 0.438 1.00 15.00 S ATOM 0 H CYS A 28 5.742 -1.134 -0.114 1.00 15.00 H new ATOM 0 HA CYS A 28 3.861 0.707 -1.548 1.00 15.00 H new ATOM 0 HB2 CYS A 28 6.311 0.759 0.186 1.00 15.00 H new ATOM 0 HB3 CYS A 28 6.324 1.934 -1.114 1.00 15.00 H new ATOM 380 N THR A 29 4.956 0.811 -3.762 1.00 15.00 N ATOM 381 CA THR A 29 5.555 0.700 -5.127 1.00 15.00 C ATOM 382 C THR A 29 6.762 1.635 -5.240 1.00 15.00 C ATOM 383 O THR A 29 6.825 2.480 -6.109 1.00 15.00 O ATOM 384 CB THR A 29 4.456 1.123 -6.120 1.00 15.00 C ATOM 385 OG1 THR A 29 4.511 2.527 -6.321 1.00 15.00 O ATOM 386 CG2 THR A 29 3.073 0.738 -5.587 1.00 15.00 C ATOM 0 H THR A 29 4.106 1.371 -3.702 1.00 15.00 H new ATOM 0 HA THR A 29 5.899 -0.314 -5.333 1.00 15.00 H new ATOM 0 HB THR A 29 4.624 0.608 -7.066 1.00 15.00 H new ATOM 0 HG1 THR A 29 3.614 2.864 -6.525 1.00 15.00 H new ATOM 0 HG21 THR A 29 2.309 1.045 -6.302 1.00 15.00 H new ATOM 0 HG22 THR A 29 3.025 -0.342 -5.446 1.00 15.00 H new ATOM 0 HG23 THR A 29 2.899 1.237 -4.634 1.00 15.00 H new ATOM 394 N LEU A 30 7.721 1.489 -4.365 1.00 15.00 N ATOM 395 CA LEU A 30 8.924 2.371 -4.420 1.00 15.00 C ATOM 396 C LEU A 30 9.401 2.525 -5.866 1.00 15.00 C ATOM 397 O LEU A 30 10.162 1.721 -6.368 1.00 15.00 O ATOM 398 CB LEU A 30 9.983 1.651 -3.583 1.00 15.00 C ATOM 399 CG LEU A 30 9.575 1.673 -2.109 1.00 15.00 C ATOM 400 CD1 LEU A 30 9.970 0.348 -1.452 1.00 15.00 C ATOM 401 CD2 LEU A 30 10.290 2.824 -1.400 1.00 15.00 C ATOM 0 H LEU A 30 7.724 0.798 -3.615 1.00 15.00 H new ATOM 0 HA LEU A 30 8.718 3.373 -4.044 1.00 15.00 H new ATOM 0 HB2 LEU A 30 10.093 0.622 -3.925 1.00 15.00 H new ATOM 0 HB3 LEU A 30 10.952 2.134 -3.710 1.00 15.00 H new ATOM 0 HG LEU A 30 8.497 1.811 -2.032 1.00 15.00 H new ATOM 0 HD11 LEU A 30 9.680 0.362 -0.401 1.00 15.00 H new ATOM 0 HD12 LEU A 30 9.463 -0.474 -1.957 1.00 15.00 H new ATOM 0 HD13 LEU A 30 11.049 0.211 -1.529 1.00 15.00 H new ATOM 0 HD21 LEU A 30 10.000 2.841 -0.349 1.00 15.00 H new ATOM 0 HD22 LEU A 30 11.368 2.685 -1.476 1.00 15.00 H new ATOM 0 HD23 LEU A 30 10.012 3.768 -1.868 1.00 15.00 H new ATOM 413 N LYS A 31 8.958 3.549 -6.543 1.00 15.00 N ATOM 414 CA LYS A 31 9.382 3.747 -7.957 1.00 15.00 C ATOM 415 C LYS A 31 9.810 5.200 -8.185 1.00 15.00 C ATOM 416 O LYS A 31 9.143 5.953 -8.866 1.00 15.00 O ATOM 417 CB LYS A 31 8.144 3.415 -8.790 1.00 15.00 C ATOM 418 CG LYS A 31 8.301 2.025 -9.413 1.00 15.00 C ATOM 419 CD LYS A 31 8.442 0.979 -8.306 1.00 15.00 C ATOM 420 CE LYS A 31 7.647 -0.275 -8.681 1.00 15.00 C ATOM 421 NZ LYS A 31 8.536 -1.033 -9.604 1.00 15.00 N ATOM 0 H LYS A 31 8.321 4.257 -6.178 1.00 15.00 H new ATOM 0 HA LYS A 31 10.234 3.122 -8.224 1.00 15.00 H new ATOM 0 HB2 LYS A 31 7.253 3.445 -8.163 1.00 15.00 H new ATOM 0 HB3 LYS A 31 8.009 4.162 -9.572 1.00 15.00 H new ATOM 0 HG2 LYS A 31 7.437 1.795 -10.036 1.00 15.00 H new ATOM 0 HG3 LYS A 31 9.177 2.003 -10.062 1.00 15.00 H new ATOM 0 HD2 LYS A 31 9.493 0.726 -8.162 1.00 15.00 H new ATOM 0 HD3 LYS A 31 8.079 1.383 -7.361 1.00 15.00 H new ATOM 0 HE2 LYS A 31 7.400 -0.864 -7.798 1.00 15.00 H new ATOM 0 HE3 LYS A 31 6.705 -0.015 -9.165 1.00 15.00 H new ATOM 0 HZ1 LYS A 31 8.060 -1.907 -9.905 1.00 15.00 H new ATOM 0 HZ2 LYS A 31 8.749 -0.450 -10.438 1.00 15.00 H new ATOM 0 HZ3 LYS A 31 9.422 -1.272 -9.114 1.00 15.00 H new ATOM 435 N ALA A 32 10.919 5.599 -7.624 1.00 15.00 N ATOM 436 CA ALA A 32 11.391 7.002 -7.812 1.00 15.00 C ATOM 437 C ALA A 32 10.411 7.986 -7.166 1.00 15.00 C ATOM 438 O ALA A 32 9.237 7.708 -7.026 1.00 15.00 O ATOM 439 CB ALA A 32 11.438 7.204 -9.327 1.00 15.00 C ATOM 0 H ALA A 32 11.520 5.014 -7.043 1.00 15.00 H new ATOM 0 HA ALA A 32 12.362 7.176 -7.347 1.00 15.00 H new ATOM 0 HB1 ALA A 32 11.777 8.216 -9.549 1.00 15.00 H new ATOM 0 HB2 ALA A 32 12.128 6.485 -9.769 1.00 15.00 H new ATOM 0 HB3 ALA A 32 10.442 7.055 -9.745 1.00 15.00 H new ATOM 445 N CYS A 33 10.886 9.136 -6.773 1.00 15.00 N ATOM 446 CA CYS A 33 9.987 10.142 -6.136 1.00 15.00 C ATOM 447 C CYS A 33 10.650 11.522 -6.159 1.00 15.00 C ATOM 448 O CYS A 33 11.474 11.833 -5.321 1.00 15.00 O ATOM 449 CB CYS A 33 9.806 9.650 -4.698 1.00 15.00 C ATOM 450 SG CYS A 33 8.854 10.868 -3.754 1.00 15.00 S ATOM 0 H CYS A 33 11.860 9.424 -6.865 1.00 15.00 H new ATOM 0 HA CYS A 33 9.033 10.240 -6.654 1.00 15.00 H new ATOM 0 HB2 CYS A 33 9.292 8.689 -4.694 1.00 15.00 H new ATOM 0 HB3 CYS A 33 10.779 9.493 -4.232 1.00 15.00 H new ATOM 455 N PRO A 34 10.271 12.304 -7.134 1.00 15.00 N ATOM 456 CA PRO A 34 10.839 13.665 -7.290 1.00 15.00 C ATOM 457 C PRO A 34 10.289 14.614 -6.219 1.00 15.00 C ATOM 458 O PRO A 34 10.844 15.665 -5.967 1.00 15.00 O ATOM 459 CB PRO A 34 10.372 14.090 -8.679 1.00 15.00 C ATOM 460 CG PRO A 34 9.139 13.282 -8.939 1.00 15.00 C ATOM 461 CD PRO A 34 9.283 11.993 -8.173 1.00 15.00 C ATOM 0 HA PRO A 34 11.923 13.686 -7.180 1.00 15.00 H new ATOM 0 HB2 PRO A 34 10.158 15.158 -8.713 1.00 15.00 H new ATOM 0 HB3 PRO A 34 11.138 13.894 -9.430 1.00 15.00 H new ATOM 0 HG2 PRO A 34 8.249 13.823 -8.618 1.00 15.00 H new ATOM 0 HG3 PRO A 34 9.025 13.086 -10.005 1.00 15.00 H new ATOM 0 HD2 PRO A 34 8.334 11.679 -7.739 1.00 15.00 H new ATOM 0 HD3 PRO A 34 9.623 11.182 -8.817 1.00 15.00 H new