USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 K(o=0,f=-1!) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -50:sc= 0.0907 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot -162:sc= 0.994 USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=-0.004) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 9.516 3.811 3.157 1.00 0.00 N ATOM 19 CA CYS A 2 8.320 3.180 2.511 1.00 0.00 C ATOM 20 C CYS A 2 7.281 2.801 3.576 1.00 0.00 C ATOM 21 O CYS A 2 7.576 2.760 4.758 1.00 0.00 O ATOM 22 CB CYS A 2 8.856 1.927 1.804 1.00 0.00 C ATOM 23 SG CYS A 2 9.262 0.654 3.030 1.00 0.00 S ATOM 0 HA CYS A 2 7.825 3.855 1.813 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.111 1.547 1.105 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.742 2.179 1.221 1.00 0.00 H new ATOM 28 N LEU A 3 6.067 2.525 3.169 1.00 0.00 N ATOM 29 CA LEU A 3 5.013 2.149 4.161 1.00 0.00 C ATOM 30 C LEU A 3 4.772 0.637 4.121 1.00 0.00 C ATOM 31 O LEU A 3 4.370 0.089 3.111 1.00 0.00 O ATOM 32 CB LEU A 3 3.752 2.913 3.735 1.00 0.00 C ATOM 33 CG LEU A 3 4.036 4.422 3.687 1.00 0.00 C ATOM 34 CD1 LEU A 3 2.728 5.178 3.439 1.00 0.00 C ATOM 35 CD2 LEU A 3 4.641 4.881 5.019 1.00 0.00 C ATOM 0 H LEU A 3 5.761 2.544 2.196 1.00 0.00 H new ATOM 0 HA LEU A 3 5.302 2.400 5.181 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.422 2.567 2.756 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.941 2.710 4.435 1.00 0.00 H new ATOM 0 HG LEU A 3 4.740 4.629 2.881 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.928 6.249 3.405 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.297 4.859 2.490 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.026 4.965 4.246 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.840 5.952 4.978 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.941 4.673 5.828 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.573 4.345 5.199 1.00 0.00 H new ATOM 47 N GLY A 4 5.023 -0.040 5.215 1.00 0.00 N ATOM 48 CA GLY A 4 4.821 -1.520 5.255 1.00 0.00 C ATOM 49 C GLY A 4 3.331 -1.843 5.431 1.00 0.00 C ATOM 50 O GLY A 4 2.476 -1.209 4.843 1.00 0.00 O ATOM 0 H GLY A 4 5.360 0.372 6.085 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.193 -1.971 4.335 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.394 -1.951 6.076 1.00 0.00 H new ATOM 54 N PHE A 5 3.017 -2.830 6.234 1.00 0.00 N ATOM 55 CA PHE A 5 1.583 -3.204 6.447 1.00 0.00 C ATOM 56 C PHE A 5 0.988 -2.421 7.624 1.00 0.00 C ATOM 57 O PHE A 5 1.507 -2.450 8.724 1.00 0.00 O ATOM 58 CB PHE A 5 1.603 -4.704 6.761 1.00 0.00 C ATOM 59 CG PHE A 5 0.626 -5.424 5.862 1.00 0.00 C ATOM 60 CD1 PHE A 5 -0.749 -5.206 6.005 1.00 0.00 C ATOM 61 CD2 PHE A 5 1.097 -6.307 4.882 1.00 0.00 C ATOM 62 CE1 PHE A 5 -1.654 -5.872 5.170 1.00 0.00 C ATOM 63 CE2 PHE A 5 0.191 -6.972 4.047 1.00 0.00 C ATOM 64 CZ PHE A 5 -1.183 -6.753 4.191 1.00 0.00 C ATOM 0 H PHE A 5 3.692 -3.393 6.752 1.00 0.00 H new ATOM 0 HA PHE A 5 0.971 -2.975 5.575 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.607 -5.103 6.616 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.341 -4.870 7.806 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.112 -4.524 6.760 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.158 -6.475 4.771 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.715 -5.706 5.282 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.553 -7.654 3.292 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.881 -7.265 3.545 1.00 0.00 H new ATOM 74 N GLY A 6 -0.103 -1.731 7.398 1.00 0.00 N ATOM 75 CA GLY A 6 -0.747 -0.952 8.499 1.00 0.00 C ATOM 76 C GLY A 6 -0.332 0.520 8.414 1.00 0.00 C ATOM 77 O GLY A 6 0.141 1.093 9.377 1.00 0.00 O ATOM 0 H GLY A 6 -0.576 -1.674 6.496 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.831 -1.037 8.429 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.457 -1.365 9.465 1.00 0.00 H new ATOM 81 N LYS A 7 -0.516 1.136 7.272 1.00 0.00 N ATOM 82 CA LYS A 7 -0.144 2.578 7.121 1.00 0.00 C ATOM 83 C LYS A 7 -1.002 3.233 6.037 1.00 0.00 C ATOM 84 O LYS A 7 -1.191 2.683 4.968 1.00 0.00 O ATOM 85 CB LYS A 7 1.333 2.583 6.710 1.00 0.00 C ATOM 86 CG LYS A 7 2.184 3.183 7.837 1.00 0.00 C ATOM 87 CD LYS A 7 1.703 4.603 8.168 1.00 0.00 C ATOM 88 CE LYS A 7 1.750 5.479 6.910 1.00 0.00 C ATOM 89 NZ LYS A 7 2.035 6.857 7.404 1.00 0.00 N ATOM 0 H LYS A 7 -0.908 0.702 6.436 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.306 3.138 8.042 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.663 1.567 6.494 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.464 3.162 5.796 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.120 2.554 8.725 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.232 3.207 7.538 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.686 4.569 8.560 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.331 5.036 8.947 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.524 5.139 6.222 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.804 5.442 6.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.082 7.512 6.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.278 7.157 8.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.944 6.864 7.909 1.00 0.00 H new ATOM 103 N GLY A 8 -1.521 4.405 6.306 1.00 0.00 N ATOM 104 CA GLY A 8 -2.372 5.108 5.299 1.00 0.00 C ATOM 105 C GLY A 8 -1.585 5.318 4.000 1.00 0.00 C ATOM 106 O GLY A 8 -0.394 5.568 4.018 1.00 0.00 O ATOM 0 H GLY A 8 -1.391 4.907 7.184 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.270 4.524 5.099 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.699 6.069 5.695 1.00 0.00 H new ATOM 110 N CYS A 9 -2.246 5.211 2.876 1.00 0.00 N ATOM 111 CA CYS A 9 -1.553 5.396 1.566 1.00 0.00 C ATOM 112 C CYS A 9 -2.524 5.988 0.535 1.00 0.00 C ATOM 113 O CYS A 9 -3.727 5.827 0.641 1.00 0.00 O ATOM 114 CB CYS A 9 -1.110 3.984 1.161 1.00 0.00 C ATOM 115 SG CYS A 9 -0.953 3.870 -0.640 1.00 0.00 S ATOM 0 H CYS A 9 -3.242 5.002 2.809 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.709 6.084 1.627 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.157 3.745 1.632 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.834 3.252 1.517 1.00 0.00 H new ATOM 120 N ASN A 10 -2.010 6.668 -0.460 1.00 0.00 N ATOM 121 CA ASN A 10 -2.900 7.268 -1.502 1.00 0.00 C ATOM 122 C ASN A 10 -2.852 6.432 -2.787 1.00 0.00 C ATOM 123 O ASN A 10 -1.830 5.856 -3.111 1.00 0.00 O ATOM 124 CB ASN A 10 -2.327 8.665 -1.760 1.00 0.00 C ATOM 125 CG ASN A 10 -2.925 9.660 -0.763 1.00 0.00 C ATOM 126 OD1 ASN A 10 -2.777 9.504 0.434 1.00 0.00 O ATOM 127 ND2 ASN A 10 -3.599 10.687 -1.207 1.00 0.00 N ATOM 0 H ASN A 10 -1.013 6.834 -0.596 1.00 0.00 H new ATOM 0 HA ASN A 10 -3.941 7.304 -1.180 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.241 8.647 -1.664 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.551 8.978 -2.780 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -4.000 11.356 -0.550 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -3.724 10.820 -2.211 1.00 0.00 H new ATOM 134 N PRO A 11 -3.963 6.400 -3.486 1.00 0.00 N ATOM 135 CA PRO A 11 -4.041 5.634 -4.758 1.00 0.00 C ATOM 136 C PRO A 11 -3.207 6.328 -5.846 1.00 0.00 C ATOM 137 O PRO A 11 -2.495 5.685 -6.594 1.00 0.00 O ATOM 138 CB PRO A 11 -5.530 5.655 -5.098 1.00 0.00 C ATOM 139 CG PRO A 11 -6.068 6.867 -4.405 1.00 0.00 C ATOM 140 CD PRO A 11 -5.233 7.068 -3.167 1.00 0.00 C ATOM 0 HA PRO A 11 -3.649 4.620 -4.680 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.688 5.713 -6.175 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.027 4.749 -4.751 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.012 7.740 -5.055 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.118 6.730 -4.145 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.085 8.126 -2.952 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.707 6.628 -2.290 1.00 0.00 H new ATOM 148 N SER A 12 -3.275 7.638 -5.925 1.00 0.00 N ATOM 149 CA SER A 12 -2.472 8.375 -6.947 1.00 0.00 C ATOM 150 C SER A 12 -1.011 8.460 -6.489 1.00 0.00 C ATOM 151 O SER A 12 -0.096 8.323 -7.278 1.00 0.00 O ATOM 152 CB SER A 12 -3.096 9.771 -7.024 1.00 0.00 C ATOM 153 OG SER A 12 -2.632 10.427 -8.197 1.00 0.00 O ATOM 0 H SER A 12 -3.853 8.226 -5.324 1.00 0.00 H new ATOM 0 HA SER A 12 -2.480 7.881 -7.919 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.183 9.696 -7.041 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.830 10.350 -6.140 1.00 0.00 H new ATOM 0 HG SER A 12 -3.030 11.321 -8.251 1.00 0.00 H new ATOM 159 N ASN A 13 -0.793 8.672 -5.213 1.00 0.00 N ATOM 160 CA ASN A 13 0.600 8.751 -4.685 1.00 0.00 C ATOM 161 C ASN A 13 0.902 7.492 -3.861 1.00 0.00 C ATOM 162 O ASN A 13 1.074 7.548 -2.656 1.00 0.00 O ATOM 163 CB ASN A 13 0.625 10.010 -3.809 1.00 0.00 C ATOM 164 CG ASN A 13 2.068 10.503 -3.650 1.00 0.00 C ATOM 165 OD1 ASN A 13 2.860 9.888 -2.962 1.00 0.00 O ATOM 166 ND2 ASN A 13 2.447 11.597 -4.261 1.00 0.00 N ATOM 0 H ASN A 13 -1.526 8.794 -4.514 1.00 0.00 H new ATOM 0 HA ASN A 13 1.352 8.806 -5.472 1.00 0.00 H new ATOM 0 HB2 ASN A 13 0.012 10.790 -4.260 1.00 0.00 H new ATOM 0 HB3 ASN A 13 0.195 9.792 -2.831 1.00 0.00 H new ATOM 0 HD21 ASN A 13 3.405 11.932 -4.160 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.784 12.114 -4.839 1.00 0.00 H new ATOM 173 N ASP A 14 0.958 6.354 -4.511 1.00 0.00 N ATOM 174 CA ASP A 14 1.241 5.075 -3.786 1.00 0.00 C ATOM 175 C ASP A 14 2.595 5.152 -3.073 1.00 0.00 C ATOM 176 O ASP A 14 3.621 5.355 -3.696 1.00 0.00 O ATOM 177 CB ASP A 14 1.271 3.994 -4.871 1.00 0.00 C ATOM 178 CG ASP A 14 0.063 3.070 -4.709 1.00 0.00 C ATOM 179 OD1 ASP A 14 -1.014 3.452 -5.140 1.00 0.00 O ATOM 180 OD2 ASP A 14 0.236 1.997 -4.154 1.00 0.00 O ATOM 0 H ASP A 14 0.819 6.256 -5.517 1.00 0.00 H new ATOM 0 HA ASP A 14 0.491 4.866 -3.023 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.259 4.455 -5.858 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.194 3.418 -4.800 1.00 0.00 H new ATOM 185 N GLN A 15 2.604 4.991 -1.773 1.00 0.00 N ATOM 186 CA GLN A 15 3.891 5.054 -1.014 1.00 0.00 C ATOM 187 C GLN A 15 4.125 3.751 -0.233 1.00 0.00 C ATOM 188 O GLN A 15 4.795 3.742 0.782 1.00 0.00 O ATOM 189 CB GLN A 15 3.723 6.237 -0.056 1.00 0.00 C ATOM 190 CG GLN A 15 4.033 7.544 -0.791 1.00 0.00 C ATOM 191 CD GLN A 15 4.660 8.545 0.182 1.00 0.00 C ATOM 192 OE1 GLN A 15 4.006 9.468 0.625 1.00 0.00 O ATOM 193 NE2 GLN A 15 5.910 8.404 0.534 1.00 0.00 N ATOM 0 H GLN A 15 1.775 4.819 -1.204 1.00 0.00 H new ATOM 0 HA GLN A 15 4.751 5.177 -1.672 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.705 6.260 0.334 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.389 6.122 0.799 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.713 7.353 -1.621 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.119 7.959 -1.217 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.460 7.629 0.163 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.336 9.068 1.180 1.00 0.00 H new ATOM 202 N CYS A 16 3.584 2.650 -0.701 1.00 0.00 N ATOM 203 CA CYS A 16 3.780 1.351 0.016 1.00 0.00 C ATOM 204 C CYS A 16 5.186 0.803 -0.249 1.00 0.00 C ATOM 205 O CYS A 16 5.856 1.208 -1.182 1.00 0.00 O ATOM 206 CB CYS A 16 2.721 0.406 -0.559 1.00 0.00 C ATOM 207 SG CYS A 16 1.068 0.965 -0.069 1.00 0.00 S ATOM 0 H CYS A 16 3.017 2.596 -1.547 1.00 0.00 H new ATOM 0 HA CYS A 16 3.680 1.463 1.096 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.798 0.377 -1.646 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.893 -0.609 -0.200 1.00 0.00 H new ATOM 212 N CYS A 17 5.637 -0.118 0.567 1.00 0.00 N ATOM 213 CA CYS A 17 6.999 -0.697 0.365 1.00 0.00 C ATOM 214 C CYS A 17 6.961 -1.763 -0.734 1.00 0.00 C ATOM 215 O CYS A 17 6.226 -2.730 -0.650 1.00 0.00 O ATOM 216 CB CYS A 17 7.379 -1.318 1.711 1.00 0.00 C ATOM 217 SG CYS A 17 9.150 -1.083 2.005 1.00 0.00 S ATOM 0 H CYS A 17 5.121 -0.493 1.363 1.00 0.00 H new ATOM 0 HA CYS A 17 7.724 0.055 0.052 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.802 -0.857 2.512 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.137 -2.381 1.715 1.00 0.00 H new ATOM 222 N LYS A 18 7.750 -1.588 -1.766 1.00 0.00 N ATOM 223 CA LYS A 18 7.772 -2.584 -2.883 1.00 0.00 C ATOM 224 C LYS A 18 8.525 -3.859 -2.467 1.00 0.00 C ATOM 225 O LYS A 18 8.355 -4.905 -3.066 1.00 0.00 O ATOM 226 CB LYS A 18 8.500 -1.880 -4.030 1.00 0.00 C ATOM 227 CG LYS A 18 8.221 -2.618 -5.342 1.00 0.00 C ATOM 228 CD LYS A 18 8.595 -1.721 -6.525 1.00 0.00 C ATOM 229 CE LYS A 18 7.878 -2.210 -7.788 1.00 0.00 C ATOM 230 NZ LYS A 18 6.579 -1.478 -7.810 1.00 0.00 N ATOM 0 H LYS A 18 8.382 -0.796 -1.883 1.00 0.00 H new ATOM 0 HA LYS A 18 6.767 -2.898 -3.165 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.167 -0.845 -4.105 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.572 -1.857 -3.834 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.795 -3.544 -5.379 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.168 -2.893 -5.400 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.317 -0.688 -6.314 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.674 -1.736 -6.679 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.465 -1.997 -8.681 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.722 -3.288 -7.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.034 -1.763 -8.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.038 -1.706 -6.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.758 -0.454 -7.845 1.00 0.00 H new ATOM 244 N SER A 19 9.352 -3.782 -1.448 1.00 0.00 N ATOM 245 CA SER A 19 10.112 -4.993 -0.995 1.00 0.00 C ATOM 246 C SER A 19 9.146 -6.123 -0.616 1.00 0.00 C ATOM 247 O SER A 19 9.401 -7.280 -0.892 1.00 0.00 O ATOM 248 CB SER A 19 10.908 -4.534 0.229 1.00 0.00 C ATOM 249 OG SER A 19 11.845 -5.544 0.587 1.00 0.00 O ATOM 0 H SER A 19 9.533 -2.934 -0.911 1.00 0.00 H new ATOM 0 HA SER A 19 10.761 -5.383 -1.779 1.00 0.00 H new ATOM 0 HB2 SER A 19 11.427 -3.601 0.010 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.234 -4.336 1.062 1.00 0.00 H new ATOM 0 HG SER A 19 12.357 -5.252 1.370 1.00 0.00 H new ATOM 255 N SER A 20 8.038 -5.796 0.009 1.00 0.00 N ATOM 256 CA SER A 20 7.054 -6.853 0.400 1.00 0.00 C ATOM 257 C SER A 20 5.826 -6.826 -0.527 1.00 0.00 C ATOM 258 O SER A 20 4.762 -7.288 -0.161 1.00 0.00 O ATOM 259 CB SER A 20 6.659 -6.510 1.838 1.00 0.00 C ATOM 260 OG SER A 20 6.066 -7.649 2.452 1.00 0.00 O ATOM 0 H SER A 20 7.775 -4.844 0.264 1.00 0.00 H new ATOM 0 HA SER A 20 7.475 -7.855 0.320 1.00 0.00 H new ATOM 0 HB2 SER A 20 7.537 -6.195 2.402 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.959 -5.674 1.845 1.00 0.00 H new ATOM 0 HG SER A 20 5.369 -8.011 1.866 1.00 0.00 H new ATOM 266 N ASN A 21 5.970 -6.297 -1.726 1.00 0.00 N ATOM 267 CA ASN A 21 4.822 -6.243 -2.690 1.00 0.00 C ATOM 268 C ASN A 21 3.562 -5.680 -2.014 1.00 0.00 C ATOM 269 O ASN A 21 2.556 -6.356 -1.888 1.00 0.00 O ATOM 270 CB ASN A 21 4.606 -7.694 -3.141 1.00 0.00 C ATOM 271 CG ASN A 21 5.372 -7.941 -4.442 1.00 0.00 C ATOM 272 OD1 ASN A 21 4.897 -7.612 -5.510 1.00 0.00 O ATOM 273 ND2 ASN A 21 6.547 -8.512 -4.400 1.00 0.00 N ATOM 0 H ASN A 21 6.841 -5.899 -2.077 1.00 0.00 H new ATOM 0 HA ASN A 21 5.031 -5.585 -3.534 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.949 -8.382 -2.368 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.543 -7.886 -3.290 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.063 -8.681 -5.263 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.948 -8.789 -3.504 1.00 0.00 H new ATOM 280 N LEU A 22 3.611 -4.445 -1.581 1.00 0.00 N ATOM 281 CA LEU A 22 2.422 -3.830 -0.917 1.00 0.00 C ATOM 282 C LEU A 22 1.712 -2.874 -1.881 1.00 0.00 C ATOM 283 O LEU A 22 2.343 -2.110 -2.589 1.00 0.00 O ATOM 284 CB LEU A 22 2.983 -3.062 0.282 1.00 0.00 C ATOM 285 CG LEU A 22 3.257 -4.030 1.435 1.00 0.00 C ATOM 286 CD1 LEU A 22 4.338 -3.443 2.345 1.00 0.00 C ATOM 287 CD2 LEU A 22 1.970 -4.243 2.240 1.00 0.00 C ATOM 0 H LEU A 22 4.425 -3.835 -1.659 1.00 0.00 H new ATOM 0 HA LEU A 22 1.690 -4.578 -0.613 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.902 -2.549 -0.001 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.275 -2.296 0.598 1.00 0.00 H new ATOM 0 HG LEU A 22 3.597 -4.986 1.036 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.535 -4.131 3.167 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.253 -3.291 1.772 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.998 -2.488 2.745 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.165 -4.933 3.061 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.629 -3.288 2.641 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.200 -4.660 1.591 1.00 0.00 H new ATOM 299 N VAL A 23 0.403 -2.913 -1.912 1.00 0.00 N ATOM 300 CA VAL A 23 -0.362 -2.009 -2.829 1.00 0.00 C ATOM 301 C VAL A 23 -1.358 -1.157 -2.028 1.00 0.00 C ATOM 302 O VAL A 23 -1.756 -1.516 -0.935 1.00 0.00 O ATOM 303 CB VAL A 23 -1.099 -2.941 -3.803 1.00 0.00 C ATOM 304 CG1 VAL A 23 -0.080 -3.727 -4.634 1.00 0.00 C ATOM 305 CG2 VAL A 23 -1.985 -3.923 -3.026 1.00 0.00 C ATOM 0 H VAL A 23 -0.171 -3.533 -1.341 1.00 0.00 H new ATOM 0 HA VAL A 23 0.291 -1.315 -3.358 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.724 -2.339 -4.462 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.605 -4.387 -5.324 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.542 -3.033 -5.199 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.549 -4.321 -3.971 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.503 -4.579 -3.726 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.366 -4.522 -2.358 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.717 -3.367 -2.440 1.00 0.00 H new ATOM 315 N CYS A 24 -1.763 -0.029 -2.562 1.00 0.00 N ATOM 316 CA CYS A 24 -2.730 0.843 -1.827 1.00 0.00 C ATOM 317 C CYS A 24 -4.151 0.281 -1.935 1.00 0.00 C ATOM 318 O CYS A 24 -4.531 -0.282 -2.945 1.00 0.00 O ATOM 319 CB CYS A 24 -2.644 2.207 -2.513 1.00 0.00 C ATOM 320 SG CYS A 24 -2.837 3.513 -1.278 1.00 0.00 S ATOM 0 H CYS A 24 -1.466 0.323 -3.472 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.494 0.904 -0.765 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.686 2.311 -3.022 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.420 2.293 -3.274 1.00 0.00 H new ATOM 325 N SER A 25 -4.939 0.439 -0.901 1.00 0.00 N ATOM 326 CA SER A 25 -6.341 -0.076 -0.935 1.00 0.00 C ATOM 327 C SER A 25 -7.327 1.081 -1.158 1.00 0.00 C ATOM 328 O SER A 25 -6.949 2.238 -1.175 1.00 0.00 O ATOM 329 CB SER A 25 -6.560 -0.735 0.432 1.00 0.00 C ATOM 330 OG SER A 25 -7.233 0.167 1.301 1.00 0.00 O ATOM 0 H SER A 25 -4.671 0.903 -0.033 1.00 0.00 H new ATOM 0 HA SER A 25 -6.504 -0.783 -1.749 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.145 -1.647 0.316 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.602 -1.024 0.864 1.00 0.00 H new ATOM 0 HG SER A 25 -7.122 -0.128 2.229 1.00 0.00 H new ATOM 336 N ARG A 26 -8.587 0.772 -1.330 1.00 0.00 N ATOM 337 CA ARG A 26 -9.604 1.845 -1.555 1.00 0.00 C ATOM 338 C ARG A 26 -10.552 1.959 -0.352 1.00 0.00 C ATOM 339 O ARG A 26 -11.056 3.026 -0.055 1.00 0.00 O ATOM 340 CB ARG A 26 -10.369 1.402 -2.806 1.00 0.00 C ATOM 341 CG ARG A 26 -10.138 2.408 -3.941 1.00 0.00 C ATOM 342 CD ARG A 26 -8.662 2.394 -4.365 1.00 0.00 C ATOM 343 NE ARG A 26 -8.389 0.994 -4.804 1.00 0.00 N ATOM 344 CZ ARG A 26 -8.877 0.554 -5.933 1.00 0.00 C ATOM 345 NH1 ARG A 26 -8.506 1.100 -7.063 1.00 0.00 N ATOM 346 NH2 ARG A 26 -9.736 -0.433 -5.932 1.00 0.00 N ATOM 0 H ARG A 26 -8.957 -0.179 -1.324 1.00 0.00 H new ATOM 0 HA ARG A 26 -9.145 2.826 -1.678 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -10.037 0.410 -3.114 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -11.434 1.328 -2.585 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -10.772 2.160 -4.792 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.421 3.409 -3.614 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.479 3.102 -5.173 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.013 2.680 -3.537 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.820 0.380 -4.221 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.836 1.869 -7.062 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.887 0.757 -7.945 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -10.024 -0.858 -5.050 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.118 -0.778 -6.813 1.00 0.00 H new ATOM 360 N ALA A 27 -10.801 0.869 0.339 1.00 0.00 N ATOM 361 CA ALA A 27 -11.719 0.915 1.520 1.00 0.00 C ATOM 362 C ALA A 27 -11.126 1.791 2.630 1.00 0.00 C ATOM 363 O ALA A 27 -11.714 2.777 3.034 1.00 0.00 O ATOM 364 CB ALA A 27 -11.843 -0.537 1.988 1.00 0.00 C ATOM 0 H ALA A 27 -10.407 -0.049 0.134 1.00 0.00 H new ATOM 0 HA ALA A 27 -12.688 1.345 1.266 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -12.503 -0.585 2.854 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.256 -1.145 1.183 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.858 -0.917 2.261 1.00 0.00 H new ATOM 370 N HIS A 28 -9.968 1.435 3.120 1.00 0.00 N ATOM 371 CA HIS A 28 -9.323 2.240 4.204 1.00 0.00 C ATOM 372 C HIS A 28 -8.185 3.108 3.647 1.00 0.00 C ATOM 373 O HIS A 28 -7.611 3.909 4.362 1.00 0.00 O ATOM 374 CB HIS A 28 -8.777 1.207 5.190 1.00 0.00 C ATOM 375 CG HIS A 28 -9.919 0.594 5.951 1.00 0.00 C ATOM 376 ND1 HIS A 28 -10.625 1.295 6.916 1.00 0.00 N ATOM 377 CD2 HIS A 28 -10.495 -0.650 5.895 1.00 0.00 C ATOM 378 CE1 HIS A 28 -11.576 0.476 7.398 1.00 0.00 C ATOM 379 NE2 HIS A 28 -11.542 -0.723 6.809 1.00 0.00 N ATOM 0 H HIS A 28 -9.438 0.618 2.816 1.00 0.00 H new ATOM 0 HA HIS A 28 -10.029 2.926 4.672 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.225 0.434 4.656 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.078 1.680 5.880 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -10.183 -1.451 5.241 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -12.281 0.753 8.167 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -12.152 -1.520 6.990 1.00 0.00 H new ATOM 387 N ARG A 29 -7.854 2.959 2.380 1.00 0.00 N ATOM 388 CA ARG A 29 -6.755 3.774 1.772 1.00 0.00 C ATOM 389 C ARG A 29 -5.453 3.586 2.563 1.00 0.00 C ATOM 390 O ARG A 29 -4.983 4.484 3.238 1.00 0.00 O ATOM 391 CB ARG A 29 -7.243 5.228 1.841 1.00 0.00 C ATOM 392 CG ARG A 29 -7.180 5.860 0.448 1.00 0.00 C ATOM 393 CD ARG A 29 -8.557 5.772 -0.219 1.00 0.00 C ATOM 394 NE ARG A 29 -8.699 7.042 -0.988 1.00 0.00 N ATOM 395 CZ ARG A 29 -9.076 8.139 -0.382 1.00 0.00 C ATOM 396 NH1 ARG A 29 -10.298 8.250 0.075 1.00 0.00 N ATOM 397 NH2 ARG A 29 -8.230 9.125 -0.235 1.00 0.00 N ATOM 0 H ARG A 29 -8.303 2.303 1.741 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.539 3.476 0.746 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.264 5.261 2.220 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.626 5.796 2.537 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.867 6.901 0.524 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.436 5.347 -0.162 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.622 4.904 -0.876 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.349 5.670 0.523 1.00 0.00 H new ATOM 0 HE ARG A 29 -8.502 7.056 -1.989 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.958 7.481 -0.041 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.590 9.106 0.547 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.279 9.038 -0.592 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.521 9.981 0.237 1.00 0.00 H new ATOM 411 N TRP A 30 -4.870 2.417 2.480 1.00 0.00 N ATOM 412 CA TRP A 30 -3.596 2.145 3.216 1.00 0.00 C ATOM 413 C TRP A 30 -2.754 1.113 2.452 1.00 0.00 C ATOM 414 O TRP A 30 -3.090 0.720 1.351 1.00 0.00 O ATOM 415 CB TRP A 30 -4.017 1.618 4.600 1.00 0.00 C ATOM 416 CG TRP A 30 -4.707 0.294 4.477 1.00 0.00 C ATOM 417 CD1 TRP A 30 -5.859 0.081 3.810 1.00 0.00 C ATOM 418 CD2 TRP A 30 -4.315 -0.993 5.037 1.00 0.00 C ATOM 419 NE1 TRP A 30 -6.198 -1.255 3.910 1.00 0.00 N ATOM 420 CE2 TRP A 30 -5.277 -1.958 4.659 1.00 0.00 C ATOM 421 CE3 TRP A 30 -3.228 -1.410 5.823 1.00 0.00 C ATOM 422 CZ2 TRP A 30 -5.164 -3.293 5.049 1.00 0.00 C ATOM 423 CZ3 TRP A 30 -3.112 -2.751 6.219 1.00 0.00 C ATOM 424 CH2 TRP A 30 -4.078 -3.691 5.832 1.00 0.00 C ATOM 0 H TRP A 30 -5.224 1.634 1.931 1.00 0.00 H new ATOM 0 HA TRP A 30 -2.978 3.038 3.313 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.139 1.518 5.239 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.681 2.336 5.081 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -6.426 0.834 3.282 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -7.026 -1.670 3.483 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -2.477 -0.694 6.124 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -5.911 -4.013 4.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.274 -3.061 6.825 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -3.982 -4.722 6.139 1.00 0.00 H new ATOM 435 N CYS A 31 -1.659 0.682 3.022 1.00 0.00 N ATOM 436 CA CYS A 31 -0.788 -0.311 2.322 1.00 0.00 C ATOM 437 C CYS A 31 -1.175 -1.743 2.710 1.00 0.00 C ATOM 438 O CYS A 31 -1.034 -2.150 3.849 1.00 0.00 O ATOM 439 CB CYS A 31 0.637 0.009 2.780 1.00 0.00 C ATOM 440 SG CYS A 31 1.255 1.457 1.883 1.00 0.00 S ATOM 0 H CYS A 31 -1.329 0.974 3.942 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.890 -0.247 1.239 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.650 0.201 3.853 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.288 -0.847 2.601 1.00 0.00 H new ATOM 445 N LYS A 32 -1.656 -2.507 1.762 1.00 0.00 N ATOM 446 CA LYS A 32 -2.054 -3.920 2.049 1.00 0.00 C ATOM 447 C LYS A 32 -1.419 -4.868 1.019 1.00 0.00 C ATOM 448 O LYS A 32 -0.590 -4.465 0.225 1.00 0.00 O ATOM 449 CB LYS A 32 -3.585 -3.936 1.937 1.00 0.00 C ATOM 450 CG LYS A 32 -4.017 -3.581 0.507 1.00 0.00 C ATOM 451 CD LYS A 32 -4.838 -4.732 -0.083 1.00 0.00 C ATOM 452 CE LYS A 32 -6.310 -4.313 -0.189 1.00 0.00 C ATOM 453 NZ LYS A 32 -6.856 -4.450 1.193 1.00 0.00 N ATOM 0 H LYS A 32 -1.791 -2.211 0.795 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.720 -4.254 3.031 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.966 -4.921 2.206 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.016 -3.225 2.642 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -4.608 -2.665 0.512 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.140 -3.392 -0.112 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -4.454 -4.999 -1.067 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -4.746 -5.617 0.546 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.403 -3.288 -0.549 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.851 -4.948 -0.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.860 -4.180 1.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -6.761 -5.437 1.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -6.327 -3.829 1.838 1.00 0.00 H new ATOM 467 N TYR A 33 -1.804 -6.121 1.026 1.00 0.00 N ATOM 468 CA TYR A 33 -1.225 -7.089 0.044 1.00 0.00 C ATOM 469 C TYR A 33 -2.242 -7.388 -1.065 1.00 0.00 C ATOM 470 O TYR A 33 -3.439 -7.348 -0.848 1.00 0.00 O ATOM 471 CB TYR A 33 -0.923 -8.354 0.854 1.00 0.00 C ATOM 472 CG TYR A 33 0.344 -8.997 0.339 1.00 0.00 C ATOM 473 CD1 TYR A 33 0.299 -9.840 -0.779 1.00 0.00 C ATOM 474 CD2 TYR A 33 1.564 -8.751 0.979 1.00 0.00 C ATOM 475 CE1 TYR A 33 1.472 -10.437 -1.254 1.00 0.00 C ATOM 476 CE2 TYR A 33 2.737 -9.348 0.504 1.00 0.00 C ATOM 477 CZ TYR A 33 2.692 -10.190 -0.612 1.00 0.00 C ATOM 478 OH TYR A 33 3.850 -10.778 -1.079 1.00 0.00 O ATOM 0 H TYR A 33 -2.492 -6.514 1.668 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.331 -6.698 -0.441 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.813 -8.104 1.909 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.755 -9.054 0.777 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.642 -10.029 -1.275 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.600 -8.100 1.840 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.437 -11.088 -2.115 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.678 -9.159 0.999 1.00 0.00 H new ATOM 0 HH TYR A 33 4.606 -10.501 -0.520 1.00 0.00 H new