USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 419 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 22 GLN : amide:sc= 0.307 X(o=0.26,f=0.34) USER MOD Set 1.2: A 26 TYR OH : rot -177:sc= -0.043 USER MOD Single : A 1 THR N :NH3+ -115:sc= 0.348 (180deg=0.0159) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.194 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0595 USER MOD Single : A 6 MET CE :methyl 173:sc= -0.0011 (180deg=-0.104) USER MOD Single : A 9 ASN : amide:sc= 0.469 K(o=0.47,f=-9.7!) USER MOD Single : A 13 GLN : amide:sc= -0.0704 X(o=-0.07,f=-0.21) USER MOD Single : A 16 LYS NZ :NH3+ -130:sc= 1.79 (180deg=-2.07!) USER MOD Single : A 24 THR OG1 : rot 72:sc= 0.618 USER MOD Single : A 25 SER OG : rot 42:sc= 0.485 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 173:sc= 1.17 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0895 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc=0.000108 USER MOD Single : A 44 THR OG1 : rot 144:sc= 1.37 USER MOD Single : A 47 TYR OH : rot 34:sc= 0.179 USER MOD Single : A 51 LYS NZ :NH3+ 146:sc= 1.14 (180deg=-4.46!) USER MOD Single : A 52 LYS NZ :NH3+ -123:sc= 0.229 (180deg=-2.03!) USER MOD Single : A 53 TYR OH : rot 180:sc= 1.01 USER MOD Single : A 59 THR OG1 : rot 44:sc= 0.824 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 5.788 9.288 10.972 1.00 0.00 N ATOM 2 CA THR A 1 6.016 10.444 10.117 1.00 0.00 C ATOM 3 C THR A 1 5.736 9.888 8.726 1.00 0.00 C ATOM 4 O THR A 1 5.125 8.828 8.657 1.00 0.00 O ATOM 5 CB THR A 1 7.413 11.090 10.285 1.00 0.00 C ATOM 6 OG1 THR A 1 7.545 12.232 9.451 1.00 0.00 O ATOM 7 CG2 THR A 1 8.561 10.133 9.930 1.00 0.00 C ATOM 0 H1 THR A 1 4.971 9.469 11.590 1.00 0.00 H new ATOM 0 H2 THR A 1 5.598 8.452 10.383 1.00 0.00 H new ATOM 0 H3 THR A 1 6.632 9.116 11.555 1.00 0.00 H new ATOM 0 HA THR A 1 5.375 11.290 10.364 1.00 0.00 H new ATOM 0 HB THR A 1 7.484 11.359 11.339 1.00 0.00 H new ATOM 0 HG1 THR A 1 8.434 12.626 9.574 1.00 0.00 H new ATOM 0 HG21 THR A 1 9.515 10.642 10.067 1.00 0.00 H new ATOM 0 HG22 THR A 1 8.520 9.259 10.579 1.00 0.00 H new ATOM 0 HG23 THR A 1 8.464 9.818 8.891 1.00 0.00 H new ATOM 17 N ALA A 2 6.186 10.600 7.680 1.00 0.00 N ATOM 18 CA ALA A 2 5.987 10.116 6.321 1.00 0.00 C ATOM 19 C ALA A 2 6.878 8.886 6.089 1.00 0.00 C ATOM 20 O ALA A 2 8.043 8.873 6.466 1.00 0.00 O ATOM 21 CB ALA A 2 6.370 11.224 5.333 1.00 0.00 C ATOM 0 H ALA A 2 6.678 11.491 7.753 1.00 0.00 H new ATOM 0 HA ALA A 2 4.943 9.841 6.172 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.224 10.869 4.313 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.743 12.099 5.506 1.00 0.00 H new ATOM 0 HB3 ALA A 2 7.416 11.494 5.476 1.00 0.00 H new ATOM 27 N LEU A 3 6.271 7.873 5.443 1.00 0.00 N ATOM 28 CA LEU A 3 6.996 6.650 5.125 1.00 0.00 C ATOM 29 C LEU A 3 7.222 6.625 3.602 1.00 0.00 C ATOM 30 O LEU A 3 6.389 6.166 2.829 1.00 0.00 O ATOM 31 CB LEU A 3 6.219 5.413 5.620 1.00 0.00 C ATOM 32 CG LEU A 3 7.192 4.247 5.883 1.00 0.00 C ATOM 33 CD1 LEU A 3 6.663 3.364 7.018 1.00 0.00 C ATOM 34 CD2 LEU A 3 7.478 3.450 4.597 1.00 0.00 C ATOM 0 H LEU A 3 5.297 7.885 5.140 1.00 0.00 H new ATOM 0 HA LEU A 3 7.960 6.626 5.633 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.676 5.657 6.533 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.478 5.118 4.877 1.00 0.00 H new ATOM 0 HG LEU A 3 8.150 4.656 6.204 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.358 2.544 7.195 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.565 3.959 7.926 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.689 2.961 6.741 1.00 0.00 H new ATOM 0 HD21 LEU A 3 8.168 2.636 4.819 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.546 3.040 4.208 1.00 0.00 H new ATOM 0 HD23 LEU A 3 7.923 4.109 3.852 1.00 0.00 H new ATOM 46 N PHE A 4 8.399 7.181 3.253 1.00 0.00 N ATOM 47 CA PHE A 4 8.882 7.330 1.878 1.00 0.00 C ATOM 48 C PHE A 4 8.839 5.980 1.130 1.00 0.00 C ATOM 49 O PHE A 4 8.922 4.921 1.737 1.00 0.00 O ATOM 50 CB PHE A 4 10.320 7.891 1.951 1.00 0.00 C ATOM 51 CG PHE A 4 10.377 9.126 2.815 1.00 0.00 C ATOM 52 CD1 PHE A 4 9.853 10.330 2.354 1.00 0.00 C ATOM 53 CD2 PHE A 4 10.937 9.076 4.089 1.00 0.00 C ATOM 54 CE1 PHE A 4 9.880 11.464 3.156 1.00 0.00 C ATOM 55 CE2 PHE A 4 10.962 10.208 4.893 1.00 0.00 C ATOM 56 CZ PHE A 4 10.433 11.403 4.427 1.00 0.00 C ATOM 0 H PHE A 4 9.054 7.547 3.944 1.00 0.00 H new ATOM 0 HA PHE A 4 8.243 8.014 1.319 1.00 0.00 H new ATOM 0 HB2 PHE A 4 10.990 7.131 2.353 1.00 0.00 H new ATOM 0 HB3 PHE A 4 10.672 8.129 0.947 1.00 0.00 H new ATOM 0 HD1 PHE A 4 9.422 10.383 1.365 1.00 0.00 H new ATOM 0 HD2 PHE A 4 11.355 8.150 4.455 1.00 0.00 H new ATOM 0 HE1 PHE A 4 9.470 12.394 2.790 1.00 0.00 H new ATOM 0 HE2 PHE A 4 11.394 10.158 5.882 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.452 12.284 5.052 1.00 0.00 H new ATOM 66 N THR A 5 8.698 6.077 -0.208 1.00 0.00 N ATOM 67 CA THR A 5 8.553 4.877 -1.024 1.00 0.00 C ATOM 68 C THR A 5 9.907 4.527 -1.664 1.00 0.00 C ATOM 69 O THR A 5 10.918 5.176 -1.434 1.00 0.00 O ATOM 70 CB THR A 5 7.475 5.147 -2.106 1.00 0.00 C ATOM 71 OG1 THR A 5 7.946 5.923 -3.195 1.00 0.00 O ATOM 72 CG2 THR A 5 6.284 5.949 -1.572 1.00 0.00 C ATOM 0 H THR A 5 8.683 6.955 -0.726 1.00 0.00 H new ATOM 0 HA THR A 5 8.239 4.030 -0.414 1.00 0.00 H new ATOM 0 HB THR A 5 7.195 4.141 -2.418 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.221 6.055 -3.840 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.563 6.107 -2.374 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.809 5.398 -0.760 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.632 6.913 -1.201 1.00 0.00 H new ATOM 80 N MET A 6 9.842 3.471 -2.501 1.00 0.00 N ATOM 81 CA MET A 6 11.016 3.006 -3.234 1.00 0.00 C ATOM 82 C MET A 6 10.557 2.422 -4.582 1.00 0.00 C ATOM 83 O MET A 6 10.549 3.109 -5.591 1.00 0.00 O ATOM 84 CB MET A 6 11.911 2.091 -2.362 1.00 0.00 C ATOM 85 CG MET A 6 11.207 1.054 -1.459 1.00 0.00 C ATOM 86 SD MET A 6 11.116 -0.596 -2.182 1.00 0.00 S ATOM 87 CE MET A 6 10.745 -1.529 -0.686 1.00 0.00 C ATOM 0 H MET A 6 8.993 2.935 -2.679 1.00 0.00 H new ATOM 0 HA MET A 6 11.682 3.834 -3.474 1.00 0.00 H new ATOM 0 HB2 MET A 6 12.589 1.554 -3.025 1.00 0.00 H new ATOM 0 HB3 MET A 6 12.525 2.729 -1.726 1.00 0.00 H new ATOM 0 HG2 MET A 6 11.736 0.995 -0.508 1.00 0.00 H new ATOM 0 HG3 MET A 6 10.197 1.402 -1.241 1.00 0.00 H new ATOM 0 HE1 MET A 6 10.528 -2.565 -0.948 1.00 0.00 H new ATOM 0 HE2 MET A 6 11.603 -1.497 -0.015 1.00 0.00 H new ATOM 0 HE3 MET A 6 9.879 -1.091 -0.189 1.00 0.00 H new ATOM 97 N GLY A 7 10.145 1.142 -4.544 1.00 0.00 N ATOM 98 CA GLY A 7 9.660 0.484 -5.761 1.00 0.00 C ATOM 99 C GLY A 7 8.252 0.965 -6.168 1.00 0.00 C ATOM 100 O GLY A 7 7.852 0.901 -7.322 1.00 0.00 O ATOM 0 H GLY A 7 10.139 0.560 -3.707 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.357 0.676 -6.577 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.642 -0.595 -5.605 1.00 0.00 H new ATOM 104 N GLY A 8 7.548 1.436 -5.118 1.00 0.00 N ATOM 105 CA GLY A 8 6.188 1.973 -5.150 1.00 0.00 C ATOM 106 C GLY A 8 5.888 2.869 -6.364 1.00 0.00 C ATOM 107 O GLY A 8 6.781 3.447 -6.966 1.00 0.00 O ATOM 0 H GLY A 8 7.942 1.449 -4.177 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.482 1.143 -5.143 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.015 2.546 -4.239 1.00 0.00 H new ATOM 111 N ASN A 9 4.576 2.947 -6.687 1.00 0.00 N ATOM 112 CA ASN A 9 4.153 3.706 -7.873 1.00 0.00 C ATOM 113 C ASN A 9 3.351 4.959 -7.494 1.00 0.00 C ATOM 114 O ASN A 9 2.785 5.629 -8.345 1.00 0.00 O ATOM 115 CB ASN A 9 3.367 2.801 -8.854 1.00 0.00 C ATOM 116 CG ASN A 9 1.978 2.363 -8.347 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.488 2.834 -7.333 1.00 0.00 O ATOM 118 ND2 ASN A 9 1.360 1.441 -9.102 1.00 0.00 N ATOM 0 H ASN A 9 3.820 2.509 -6.160 1.00 0.00 H new ATOM 0 HA ASN A 9 5.053 4.051 -8.382 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.244 3.331 -9.799 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.961 1.911 -9.063 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.436 1.101 -8.837 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.815 1.080 -9.941 1.00 0.00 H new ATOM 125 N ALA A 10 3.355 5.256 -6.182 1.00 0.00 N ATOM 126 CA ALA A 10 2.622 6.399 -5.647 1.00 0.00 C ATOM 127 C ALA A 10 3.336 7.759 -5.835 1.00 0.00 C ATOM 128 O ALA A 10 3.109 8.682 -5.066 1.00 0.00 O ATOM 129 CB ALA A 10 2.422 6.134 -4.154 1.00 0.00 C ATOM 0 H ALA A 10 3.860 4.716 -5.480 1.00 0.00 H new ATOM 0 HA ALA A 10 1.685 6.486 -6.196 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.876 6.965 -3.707 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.854 5.213 -4.021 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.393 6.035 -3.669 1.00 0.00 H new ATOM 135 N GLU A 11 4.234 7.836 -6.837 1.00 0.00 N ATOM 136 CA GLU A 11 4.994 9.059 -7.111 1.00 0.00 C ATOM 137 C GLU A 11 5.713 9.639 -5.865 1.00 0.00 C ATOM 138 O GLU A 11 5.841 10.846 -5.707 1.00 0.00 O ATOM 139 CB GLU A 11 4.120 10.136 -7.783 1.00 0.00 C ATOM 140 CG GLU A 11 3.508 9.701 -9.130 1.00 0.00 C ATOM 141 CD GLU A 11 2.054 9.212 -9.047 1.00 0.00 C ATOM 142 OE1 GLU A 11 1.545 8.908 -7.969 1.00 0.00 O ATOM 143 OE2 GLU A 11 1.389 9.127 -10.078 1.00 0.00 O ATOM 0 H GLU A 11 4.447 7.062 -7.467 1.00 0.00 H new ATOM 0 HA GLU A 11 5.776 8.759 -7.808 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.314 10.411 -7.102 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.723 11.030 -7.942 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.555 10.541 -9.823 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.121 8.905 -9.552 1.00 0.00 H new ATOM 150 N GLY A 12 6.184 8.718 -4.999 1.00 0.00 N ATOM 151 CA GLY A 12 6.915 9.145 -3.795 1.00 0.00 C ATOM 152 C GLY A 12 5.976 9.429 -2.607 1.00 0.00 C ATOM 153 O GLY A 12 6.438 9.638 -1.492 1.00 0.00 O ATOM 0 H GLY A 12 6.076 7.709 -5.106 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.629 8.371 -3.513 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.491 10.042 -4.022 1.00 0.00 H new ATOM 157 N GLN A 13 4.650 9.423 -2.872 1.00 0.00 N ATOM 158 CA GLN A 13 3.695 9.650 -1.791 1.00 0.00 C ATOM 159 C GLN A 13 3.805 8.475 -0.794 1.00 0.00 C ATOM 160 O GLN A 13 3.771 7.317 -1.193 1.00 0.00 O ATOM 161 CB GLN A 13 2.245 9.751 -2.305 1.00 0.00 C ATOM 162 CG GLN A 13 1.949 11.013 -3.137 1.00 0.00 C ATOM 163 CD GLN A 13 1.936 12.258 -2.241 1.00 0.00 C ATOM 164 OE1 GLN A 13 2.951 12.890 -1.994 1.00 0.00 O ATOM 165 NE2 GLN A 13 0.728 12.563 -1.753 1.00 0.00 N ATOM 0 H GLN A 13 4.239 9.269 -3.793 1.00 0.00 H new ATOM 0 HA GLN A 13 3.935 10.600 -1.313 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.026 8.872 -2.911 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.568 9.727 -1.451 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.703 11.127 -3.916 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.986 10.908 -3.637 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.081 11.992 -2.000 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.616 13.366 -1.134 1.00 0.00 H new ATOM 174 N PRO A 14 3.962 8.808 0.512 1.00 0.00 N ATOM 175 CA PRO A 14 4.298 7.812 1.522 1.00 0.00 C ATOM 176 C PRO A 14 3.176 6.792 1.764 1.00 0.00 C ATOM 177 O PRO A 14 2.004 7.100 1.578 1.00 0.00 O ATOM 178 CB PRO A 14 4.546 8.645 2.788 1.00 0.00 C ATOM 179 CG PRO A 14 3.771 9.949 2.574 1.00 0.00 C ATOM 180 CD PRO A 14 3.829 10.158 1.062 1.00 0.00 C ATOM 0 HA PRO A 14 5.153 7.211 1.213 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.196 8.121 3.678 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.609 8.838 2.929 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.743 9.867 2.928 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.228 10.780 3.111 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.929 10.650 0.694 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.673 10.787 0.780 1.00 0.00 H new ATOM 188 N CYS A 15 3.595 5.580 2.207 1.00 0.00 N ATOM 189 CA CYS A 15 2.614 4.540 2.553 1.00 0.00 C ATOM 190 C CYS A 15 1.568 5.128 3.515 1.00 0.00 C ATOM 191 O CYS A 15 1.884 5.934 4.384 1.00 0.00 O ATOM 192 CB CYS A 15 3.249 3.372 3.323 1.00 0.00 C ATOM 193 SG CYS A 15 4.106 2.121 2.338 1.00 0.00 S ATOM 0 H CYS A 15 4.572 5.311 2.328 1.00 0.00 H new ATOM 0 HA CYS A 15 2.191 4.192 1.611 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.958 3.783 4.042 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.466 2.876 3.896 1.00 0.00 H new ATOM 198 N LYS A 16 0.317 4.688 3.286 1.00 0.00 N ATOM 199 CA LYS A 16 -0.807 5.190 4.055 1.00 0.00 C ATOM 200 C LYS A 16 -1.439 4.044 4.833 1.00 0.00 C ATOM 201 O LYS A 16 -1.710 2.965 4.322 1.00 0.00 O ATOM 202 CB LYS A 16 -1.838 5.783 3.087 1.00 0.00 C ATOM 203 CG LYS A 16 -2.927 6.677 3.732 1.00 0.00 C ATOM 204 CD LYS A 16 -2.301 7.921 4.386 1.00 0.00 C ATOM 205 CE LYS A 16 -2.158 7.853 5.913 1.00 0.00 C ATOM 206 NZ LYS A 16 -3.446 7.614 6.563 1.00 0.00 N ATOM 0 H LYS A 16 0.073 3.993 2.580 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.470 5.956 4.754 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.309 6.370 2.337 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.330 4.964 2.562 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.647 6.984 2.974 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.476 6.105 4.480 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.315 8.083 3.951 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.908 8.790 4.132 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.462 7.057 6.179 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.731 8.786 6.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.585 8.309 7.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.210 7.709 5.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.460 6.654 6.963 1.00 0.00 H new ATOM 220 N PHE A 17 -1.645 4.374 6.111 1.00 0.00 N ATOM 221 CA PHE A 17 -2.262 3.468 7.058 1.00 0.00 C ATOM 222 C PHE A 17 -3.341 4.307 7.762 1.00 0.00 C ATOM 223 O PHE A 17 -3.123 5.501 7.977 1.00 0.00 O ATOM 224 CB PHE A 17 -1.182 2.987 8.048 1.00 0.00 C ATOM 225 CG PHE A 17 -0.006 2.348 7.351 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.136 1.103 6.750 1.00 0.00 C ATOM 227 CD2 PHE A 17 1.233 2.980 7.301 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.951 0.492 6.147 1.00 0.00 C ATOM 229 CE2 PHE A 17 2.323 2.371 6.696 1.00 0.00 C ATOM 230 CZ PHE A 17 2.188 1.106 6.133 1.00 0.00 C ATOM 0 H PHE A 17 -1.386 5.277 6.508 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.700 2.582 6.598 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.834 3.833 8.641 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.622 2.271 8.742 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.095 0.606 6.753 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.348 3.960 7.740 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.830 -0.475 5.683 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.276 2.879 6.662 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.040 0.610 5.691 1.00 0.00 H new ATOM 240 N PRO A 18 -4.506 3.695 8.093 1.00 0.00 N ATOM 241 CA PRO A 18 -4.970 2.400 7.593 1.00 0.00 C ATOM 242 C PRO A 18 -5.488 2.571 6.148 1.00 0.00 C ATOM 243 O PRO A 18 -6.166 3.545 5.849 1.00 0.00 O ATOM 244 CB PRO A 18 -6.138 2.051 8.524 1.00 0.00 C ATOM 245 CG PRO A 18 -6.688 3.406 8.979 1.00 0.00 C ATOM 246 CD PRO A 18 -5.473 4.341 8.979 1.00 0.00 C ATOM 0 HA PRO A 18 -4.193 1.635 7.580 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.899 1.469 8.004 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.804 1.454 9.372 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.464 3.765 8.303 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.135 3.339 9.971 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.738 5.335 8.618 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.069 4.464 9.984 1.00 0.00 H new ATOM 254 N PHE A 19 -5.136 1.604 5.280 1.00 0.00 N ATOM 255 CA PHE A 19 -5.620 1.627 3.901 1.00 0.00 C ATOM 256 C PHE A 19 -6.650 0.497 3.773 1.00 0.00 C ATOM 257 O PHE A 19 -6.427 -0.616 4.234 1.00 0.00 O ATOM 258 CB PHE A 19 -4.508 1.495 2.839 1.00 0.00 C ATOM 259 CG PHE A 19 -3.704 0.193 2.914 1.00 0.00 C ATOM 260 CD1 PHE A 19 -2.748 -0.097 3.909 1.00 0.00 C ATOM 261 CD2 PHE A 19 -3.924 -0.766 1.915 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.006 -1.268 3.857 1.00 0.00 C ATOM 263 CE2 PHE A 19 -3.174 -1.962 1.879 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.207 -2.190 2.842 1.00 0.00 C ATOM 0 H PHE A 19 -4.531 0.816 5.509 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.063 2.603 3.701 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.958 1.572 1.849 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.823 2.336 2.943 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.592 0.599 4.720 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.678 -0.587 1.162 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.263 -1.463 4.616 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.354 -2.694 1.105 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.608 -3.088 2.803 1.00 0.00 H new ATOM 274 N ARG A 20 -7.797 0.840 3.155 1.00 0.00 N ATOM 275 CA ARG A 20 -8.858 -0.146 2.981 1.00 0.00 C ATOM 276 C ARG A 20 -8.737 -0.705 1.548 1.00 0.00 C ATOM 277 O ARG A 20 -8.644 0.043 0.584 1.00 0.00 O ATOM 278 CB ARG A 20 -10.249 0.489 3.242 1.00 0.00 C ATOM 279 CG ARG A 20 -10.586 0.766 4.734 1.00 0.00 C ATOM 280 CD ARG A 20 -12.001 1.411 4.963 1.00 0.00 C ATOM 281 NE ARG A 20 -13.065 0.780 4.138 1.00 0.00 N ATOM 282 CZ ARG A 20 -13.509 -0.472 4.388 1.00 0.00 C ATOM 283 NH1 ARG A 20 -12.968 -1.218 5.343 1.00 0.00 N ATOM 284 NH2 ARG A 20 -14.492 -0.993 3.663 1.00 0.00 N ATOM 0 H ARG A 20 -8.001 1.767 2.781 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.756 -0.958 3.701 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.309 1.429 2.693 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.013 -0.170 2.831 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.532 -0.171 5.288 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.826 1.427 5.151 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.267 1.326 6.017 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.952 2.475 4.731 1.00 0.00 H new ATOM 0 HE ARG A 20 -13.470 1.305 3.363 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.201 -0.849 5.906 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.319 -2.160 5.514 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -14.916 -0.448 2.913 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.823 -1.938 3.857 1.00 0.00 H new ATOM 298 N PHE A 21 -8.720 -2.048 1.477 1.00 0.00 N ATOM 299 CA PHE A 21 -8.598 -2.787 0.223 1.00 0.00 C ATOM 300 C PHE A 21 -9.482 -4.023 0.415 1.00 0.00 C ATOM 301 O PHE A 21 -9.586 -4.546 1.513 1.00 0.00 O ATOM 302 CB PHE A 21 -7.125 -3.171 0.023 1.00 0.00 C ATOM 303 CG PHE A 21 -6.930 -4.264 -0.992 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.419 -4.123 -2.280 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.247 -5.422 -0.656 1.00 0.00 C ATOM 306 CE1 PHE A 21 -7.164 -5.083 -3.251 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.991 -6.392 -1.616 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.434 -6.217 -2.920 1.00 0.00 C ATOM 0 H PHE A 21 -8.791 -2.649 2.298 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.905 -2.220 -0.656 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.566 -2.289 -0.290 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.707 -3.491 0.977 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.007 -3.254 -2.533 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.911 -5.571 0.360 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.531 -4.948 -4.258 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.446 -7.285 -1.348 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.212 -6.959 -3.673 1.00 0.00 H new ATOM 318 N GLN A 22 -10.162 -4.438 -0.664 1.00 0.00 N ATOM 319 CA GLN A 22 -11.128 -5.528 -0.585 1.00 0.00 C ATOM 320 C GLN A 22 -12.157 -5.226 0.545 1.00 0.00 C ATOM 321 O GLN A 22 -12.617 -6.119 1.249 1.00 0.00 O ATOM 322 CB GLN A 22 -10.476 -6.926 -0.361 1.00 0.00 C ATOM 323 CG GLN A 22 -9.450 -7.379 -1.432 1.00 0.00 C ATOM 324 CD GLN A 22 -8.612 -8.600 -1.005 1.00 0.00 C ATOM 325 OE1 GLN A 22 -8.451 -9.534 -1.778 1.00 0.00 O ATOM 326 NE2 GLN A 22 -8.100 -8.586 0.230 1.00 0.00 N ATOM 0 H GLN A 22 -10.057 -4.033 -1.594 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.627 -5.581 -1.553 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.980 -6.922 0.610 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.270 -7.671 -0.310 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.981 -7.617 -2.354 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.780 -6.549 -1.655 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.261 -7.784 0.840 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.549 -9.377 0.562 1.00 0.00 H new ATOM 335 N GLY A 23 -12.452 -3.912 0.724 1.00 0.00 N ATOM 336 CA GLY A 23 -13.397 -3.496 1.758 1.00 0.00 C ATOM 337 C GLY A 23 -12.916 -3.739 3.207 1.00 0.00 C ATOM 338 O GLY A 23 -13.652 -3.488 4.159 1.00 0.00 O ATOM 0 H GLY A 23 -12.054 -3.151 0.174 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.608 -2.434 1.633 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.337 -4.027 1.607 1.00 0.00 H new ATOM 342 N THR A 24 -11.667 -4.218 3.322 1.00 0.00 N ATOM 343 CA THR A 24 -11.039 -4.600 4.574 1.00 0.00 C ATOM 344 C THR A 24 -9.920 -3.597 4.901 1.00 0.00 C ATOM 345 O THR A 24 -9.186 -3.164 4.027 1.00 0.00 O ATOM 346 CB THR A 24 -10.475 -6.012 4.326 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.494 -6.845 3.792 1.00 0.00 O ATOM 348 CG2 THR A 24 -9.961 -6.670 5.610 1.00 0.00 C ATOM 0 H THR A 24 -11.057 -4.350 2.515 1.00 0.00 H new ATOM 0 HA THR A 24 -11.728 -4.599 5.419 1.00 0.00 H new ATOM 0 HB THR A 24 -9.642 -5.901 3.632 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.677 -6.584 2.865 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.574 -7.663 5.380 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.165 -6.061 6.038 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.777 -6.756 6.327 1.00 0.00 H new ATOM 356 N SER A 25 -9.855 -3.224 6.190 1.00 0.00 N ATOM 357 CA SER A 25 -8.874 -2.255 6.661 1.00 0.00 C ATOM 358 C SER A 25 -7.550 -2.952 7.004 1.00 0.00 C ATOM 359 O SER A 25 -7.531 -3.880 7.806 1.00 0.00 O ATOM 360 CB SER A 25 -9.456 -1.683 7.957 1.00 0.00 C ATOM 361 OG SER A 25 -9.966 -2.750 8.740 1.00 0.00 O ATOM 0 H SER A 25 -10.473 -3.583 6.917 1.00 0.00 H new ATOM 0 HA SER A 25 -8.680 -1.497 5.902 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.687 -1.143 8.510 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.248 -0.968 7.732 1.00 0.00 H new ATOM 0 HG SER A 25 -9.343 -3.506 8.709 1.00 0.00 H new ATOM 367 N TYR A 26 -6.473 -2.428 6.393 1.00 0.00 N ATOM 368 CA TYR A 26 -5.116 -2.908 6.611 1.00 0.00 C ATOM 369 C TYR A 26 -4.299 -1.759 7.215 1.00 0.00 C ATOM 370 O TYR A 26 -4.444 -0.612 6.812 1.00 0.00 O ATOM 371 CB TYR A 26 -4.469 -3.249 5.265 1.00 0.00 C ATOM 372 CG TYR A 26 -5.153 -4.367 4.534 1.00 0.00 C ATOM 373 CD1 TYR A 26 -6.183 -4.111 3.638 1.00 0.00 C ATOM 374 CD2 TYR A 26 -4.744 -5.679 4.723 1.00 0.00 C ATOM 375 CE1 TYR A 26 -6.776 -5.153 2.943 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.348 -6.713 4.026 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.372 -6.457 3.132 1.00 0.00 C ATOM 378 OH TYR A 26 -7.001 -7.458 2.416 1.00 0.00 O ATOM 0 H TYR A 26 -6.531 -1.654 5.731 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.139 -3.783 7.260 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.471 -2.360 4.635 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.426 -3.519 5.431 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.522 -3.098 3.483 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -3.948 -5.896 5.420 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.569 -4.939 2.241 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -5.016 -7.729 4.182 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.643 -8.329 2.688 1.00 0.00 H new ATOM 388 N ASP A 27 -3.433 -2.130 8.178 1.00 0.00 N ATOM 389 CA ASP A 27 -2.564 -1.151 8.838 1.00 0.00 C ATOM 390 C ASP A 27 -1.087 -1.590 8.713 1.00 0.00 C ATOM 391 O ASP A 27 -0.222 -1.223 9.495 1.00 0.00 O ATOM 392 CB ASP A 27 -3.033 -0.995 10.298 1.00 0.00 C ATOM 393 CG ASP A 27 -2.763 0.419 10.840 1.00 0.00 C ATOM 394 OD1 ASP A 27 -3.299 1.372 10.272 1.00 0.00 O ATOM 395 OD2 ASP A 27 -2.042 0.555 11.825 1.00 0.00 O ATOM 0 H ASP A 27 -3.321 -3.088 8.509 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.631 -0.174 8.360 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.100 -1.210 10.361 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.522 -1.727 10.923 1.00 0.00 H new ATOM 400 N SER A 28 -0.851 -2.412 7.672 1.00 0.00 N ATOM 401 CA SER A 28 0.480 -2.939 7.415 1.00 0.00 C ATOM 402 C SER A 28 0.452 -3.562 6.010 1.00 0.00 C ATOM 403 O SER A 28 -0.614 -3.829 5.466 1.00 0.00 O ATOM 404 CB SER A 28 0.832 -3.987 8.498 1.00 0.00 C ATOM 405 OG SER A 28 -0.197 -4.968 8.527 1.00 0.00 O ATOM 0 H SER A 28 -1.564 -2.716 7.009 1.00 0.00 H new ATOM 0 HA SER A 28 1.243 -2.161 7.456 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.793 -4.452 8.277 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.926 -3.508 9.472 1.00 0.00 H new ATOM 0 HG SER A 28 0.012 -5.641 9.208 1.00 0.00 H new ATOM 411 N CYS A 29 1.667 -3.765 5.455 1.00 0.00 N ATOM 412 CA CYS A 29 1.760 -4.338 4.106 1.00 0.00 C ATOM 413 C CYS A 29 1.048 -5.717 3.957 1.00 0.00 C ATOM 414 O CYS A 29 1.205 -6.584 4.818 1.00 0.00 O ATOM 415 CB CYS A 29 3.233 -4.611 3.764 1.00 0.00 C ATOM 416 SG CYS A 29 4.483 -3.948 4.852 1.00 0.00 S ATOM 0 H CYS A 29 2.558 -3.550 5.902 1.00 0.00 H new ATOM 0 HA CYS A 29 1.283 -3.607 3.453 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.370 -5.691 3.717 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.421 -4.222 2.763 1.00 0.00 H new ATOM 421 N THR A 30 0.373 -5.914 2.805 1.00 0.00 N ATOM 422 CA THR A 30 -0.185 -7.228 2.471 1.00 0.00 C ATOM 423 C THR A 30 0.412 -7.658 1.124 1.00 0.00 C ATOM 424 O THR A 30 0.946 -6.844 0.387 1.00 0.00 O ATOM 425 CB THR A 30 -1.725 -7.215 2.431 1.00 0.00 C ATOM 426 OG1 THR A 30 -2.130 -8.548 2.153 1.00 0.00 O ATOM 427 CG2 THR A 30 -2.305 -6.257 1.365 1.00 0.00 C ATOM 0 H THR A 30 0.207 -5.190 2.106 1.00 0.00 H new ATOM 0 HA THR A 30 0.079 -7.946 3.248 1.00 0.00 H new ATOM 0 HB THR A 30 -2.103 -6.851 3.387 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.104 -8.618 2.234 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.394 -6.298 1.392 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.975 -5.239 1.573 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.955 -6.557 0.377 1.00 0.00 H new ATOM 435 N THR A 31 0.283 -8.966 0.848 1.00 0.00 N ATOM 436 CA THR A 31 0.716 -9.553 -0.415 1.00 0.00 C ATOM 437 C THR A 31 -0.498 -9.752 -1.347 1.00 0.00 C ATOM 438 O THR A 31 -0.352 -10.014 -2.536 1.00 0.00 O ATOM 439 CB THR A 31 1.356 -10.916 -0.107 1.00 0.00 C ATOM 440 OG1 THR A 31 0.572 -11.514 0.916 1.00 0.00 O ATOM 441 CG2 THR A 31 2.810 -10.773 0.363 1.00 0.00 C ATOM 0 H THR A 31 -0.124 -9.639 1.498 1.00 0.00 H new ATOM 0 HA THR A 31 1.431 -8.896 -0.911 1.00 0.00 H new ATOM 0 HB THR A 31 1.379 -11.527 -1.009 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.945 -12.391 1.144 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.224 -11.760 0.570 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.398 -10.289 -0.416 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.842 -10.169 1.270 1.00 0.00 H new ATOM 449 N GLU A 32 -1.707 -9.632 -0.754 1.00 0.00 N ATOM 450 CA GLU A 32 -2.926 -9.856 -1.525 1.00 0.00 C ATOM 451 C GLU A 32 -2.968 -8.917 -2.743 1.00 0.00 C ATOM 452 O GLU A 32 -2.806 -7.712 -2.619 1.00 0.00 O ATOM 453 CB GLU A 32 -4.140 -9.589 -0.628 1.00 0.00 C ATOM 454 CG GLU A 32 -4.317 -10.630 0.489 1.00 0.00 C ATOM 455 CD GLU A 32 -5.251 -10.062 1.560 1.00 0.00 C ATOM 456 OE1 GLU A 32 -4.818 -9.192 2.307 1.00 0.00 O ATOM 457 OE2 GLU A 32 -6.408 -10.457 1.634 1.00 0.00 O ATOM 0 H GLU A 32 -1.852 -9.389 0.226 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.943 -10.887 -1.879 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.040 -8.600 -0.180 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.040 -9.571 -1.243 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.730 -11.553 0.081 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.351 -10.880 0.927 1.00 0.00 H new ATOM 464 N GLY A 33 -3.177 -9.545 -3.913 1.00 0.00 N ATOM 465 CA GLY A 33 -3.233 -8.790 -5.161 1.00 0.00 C ATOM 466 C GLY A 33 -1.965 -8.969 -6.005 1.00 0.00 C ATOM 467 O GLY A 33 -1.966 -8.667 -7.191 1.00 0.00 O ATOM 0 H GLY A 33 -3.307 -10.552 -4.013 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.100 -9.111 -5.739 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.372 -7.732 -4.938 1.00 0.00 H new ATOM 471 N ARG A 34 -0.897 -9.484 -5.362 1.00 0.00 N ATOM 472 CA ARG A 34 0.343 -9.703 -6.133 1.00 0.00 C ATOM 473 C ARG A 34 0.604 -11.213 -6.209 1.00 0.00 C ATOM 474 O ARG A 34 0.300 -11.962 -5.291 1.00 0.00 O ATOM 475 CB ARG A 34 1.528 -9.035 -5.426 1.00 0.00 C ATOM 476 CG ARG A 34 1.394 -7.509 -5.326 1.00 0.00 C ATOM 477 CD ARG A 34 2.764 -6.846 -5.075 1.00 0.00 C ATOM 478 NE ARG A 34 3.538 -6.831 -6.329 1.00 0.00 N ATOM 479 CZ ARG A 34 3.508 -5.799 -7.198 1.00 0.00 C ATOM 480 NH1 ARG A 34 2.790 -4.717 -6.930 1.00 0.00 N ATOM 481 NH2 ARG A 34 4.197 -5.878 -8.329 1.00 0.00 N ATOM 0 H ARG A 34 -0.863 -9.742 -4.376 1.00 0.00 H new ATOM 0 HA ARG A 34 0.233 -9.276 -7.130 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.625 -9.451 -4.423 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.446 -9.278 -5.962 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.961 -7.118 -6.246 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.709 -7.253 -4.517 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.626 -5.829 -4.708 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.309 -7.392 -4.305 1.00 0.00 H new ATOM 0 HE ARG A 34 4.123 -7.637 -6.550 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.256 -4.661 -6.063 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.772 -3.940 -7.591 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.744 -6.714 -8.536 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.180 -5.103 -8.992 1.00 0.00 H new ATOM 495 N THR A 35 1.184 -11.601 -7.364 1.00 0.00 N ATOM 496 CA THR A 35 1.514 -13.003 -7.625 1.00 0.00 C ATOM 497 C THR A 35 3.035 -13.170 -7.848 1.00 0.00 C ATOM 498 O THR A 35 3.503 -14.199 -8.314 1.00 0.00 O ATOM 499 CB THR A 35 0.696 -13.457 -8.853 1.00 0.00 C ATOM 500 OG1 THR A 35 -0.642 -13.000 -8.753 1.00 0.00 O ATOM 501 CG2 THR A 35 0.611 -14.980 -8.987 1.00 0.00 C ATOM 0 H THR A 35 1.429 -10.963 -8.121 1.00 0.00 H new ATOM 0 HA THR A 35 1.257 -13.628 -6.769 1.00 0.00 H new ATOM 0 HB THR A 35 1.216 -13.038 -9.715 1.00 0.00 H new ATOM 0 HG1 THR A 35 -1.148 -13.294 -9.539 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.023 -15.235 -9.869 1.00 0.00 H new ATOM 0 HG22 THR A 35 1.615 -15.393 -9.088 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.134 -15.397 -8.100 1.00 0.00 H new ATOM 509 N ASP A 36 3.772 -12.101 -7.487 1.00 0.00 N ATOM 510 CA ASP A 36 5.222 -12.047 -7.666 1.00 0.00 C ATOM 511 C ASP A 36 5.994 -12.155 -6.329 1.00 0.00 C ATOM 512 O ASP A 36 7.220 -12.196 -6.321 1.00 0.00 O ATOM 513 CB ASP A 36 5.568 -10.743 -8.408 1.00 0.00 C ATOM 514 CG ASP A 36 5.084 -9.468 -7.694 1.00 0.00 C ATOM 515 OD1 ASP A 36 4.721 -9.520 -6.521 1.00 0.00 O ATOM 516 OD2 ASP A 36 5.062 -8.412 -8.319 1.00 0.00 O ATOM 0 H ASP A 36 3.375 -11.261 -7.067 1.00 0.00 H new ATOM 0 HA ASP A 36 5.535 -12.910 -8.254 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.649 -10.687 -8.537 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.129 -10.777 -9.405 1.00 0.00 H new ATOM 521 N GLY A 37 5.231 -12.239 -5.213 1.00 0.00 N ATOM 522 CA GLY A 37 5.843 -12.431 -3.901 1.00 0.00 C ATOM 523 C GLY A 37 6.003 -11.155 -3.070 1.00 0.00 C ATOM 524 O GLY A 37 6.387 -11.228 -1.909 1.00 0.00 O ATOM 0 H GLY A 37 4.213 -12.177 -5.205 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.240 -13.142 -3.336 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.825 -12.884 -4.037 1.00 0.00 H new ATOM 528 N TYR A 38 5.743 -9.989 -3.692 1.00 0.00 N ATOM 529 CA TYR A 38 6.028 -8.743 -2.972 1.00 0.00 C ATOM 530 C TYR A 38 4.838 -8.276 -2.116 1.00 0.00 C ATOM 531 O TYR A 38 3.681 -8.618 -2.323 1.00 0.00 O ATOM 532 CB TYR A 38 6.615 -7.699 -3.949 1.00 0.00 C ATOM 533 CG TYR A 38 7.663 -8.364 -4.810 1.00 0.00 C ATOM 534 CD1 TYR A 38 8.642 -9.185 -4.262 1.00 0.00 C ATOM 535 CD2 TYR A 38 7.633 -8.247 -6.187 1.00 0.00 C ATOM 536 CE1 TYR A 38 9.487 -9.923 -5.058 1.00 0.00 C ATOM 537 CE2 TYR A 38 8.482 -8.979 -6.986 1.00 0.00 C ATOM 538 CZ TYR A 38 9.403 -9.843 -6.432 1.00 0.00 C ATOM 539 OH TYR A 38 10.198 -10.632 -7.231 1.00 0.00 O ATOM 0 H TYR A 38 5.360 -9.887 -4.632 1.00 0.00 H new ATOM 0 HA TYR A 38 6.803 -8.914 -2.225 1.00 0.00 H new ATOM 0 HB2 TYR A 38 5.825 -7.282 -4.573 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.054 -6.870 -3.394 1.00 0.00 H new ATOM 0 HD1 TYR A 38 8.741 -9.245 -3.188 1.00 0.00 H new ATOM 0 HD2 TYR A 38 6.929 -7.568 -6.645 1.00 0.00 H new ATOM 0 HE1 TYR A 38 10.222 -10.570 -4.603 1.00 0.00 H new ATOM 0 HE2 TYR A 38 8.426 -8.875 -8.060 1.00 0.00 H new ATOM 0 HH TYR A 38 10.004 -10.444 -8.173 1.00 0.00 H new ATOM 549 N ARG A 39 5.261 -7.499 -1.110 1.00 0.00 N ATOM 550 CA ARG A 39 4.355 -6.911 -0.101 1.00 0.00 C ATOM 551 C ARG A 39 4.097 -5.466 -0.548 1.00 0.00 C ATOM 552 O ARG A 39 4.957 -4.864 -1.177 1.00 0.00 O ATOM 553 CB ARG A 39 5.115 -6.994 1.254 1.00 0.00 C ATOM 554 CG ARG A 39 4.961 -8.401 1.860 1.00 0.00 C ATOM 555 CD ARG A 39 5.855 -8.695 3.088 1.00 0.00 C ATOM 556 NE ARG A 39 5.669 -7.819 4.241 1.00 0.00 N ATOM 557 CZ ARG A 39 4.551 -7.651 4.978 1.00 0.00 C ATOM 558 NH1 ARG A 39 3.381 -8.146 4.585 1.00 0.00 N ATOM 559 NH2 ARG A 39 4.630 -6.960 6.108 1.00 0.00 N ATOM 0 H ARG A 39 6.242 -7.257 -0.968 1.00 0.00 H new ATOM 0 HA ARG A 39 3.395 -7.416 0.005 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.171 -6.768 1.103 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.725 -6.247 1.945 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.919 -8.542 2.148 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.181 -9.137 1.087 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.676 -9.722 3.405 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.898 -8.635 2.776 1.00 0.00 H new ATOM 0 HE ARG A 39 6.480 -7.269 4.523 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.315 -8.665 3.710 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.549 -8.006 5.159 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.524 -6.568 6.404 1.00 0.00 H new ATOM 0 HH22 ARG A 39 3.797 -6.821 6.680 1.00 0.00 H new ATOM 573 N TRP A 40 2.877 -4.952 -0.237 1.00 0.00 N ATOM 574 CA TRP A 40 2.561 -3.572 -0.568 1.00 0.00 C ATOM 575 C TRP A 40 1.619 -2.926 0.465 1.00 0.00 C ATOM 576 O TRP A 40 0.937 -3.610 1.221 1.00 0.00 O ATOM 577 CB TRP A 40 2.029 -3.485 -2.007 1.00 0.00 C ATOM 578 CG TRP A 40 0.709 -4.227 -2.106 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.546 -5.595 -2.336 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.620 -3.684 -1.940 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.772 -5.901 -2.322 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.519 -4.763 -2.079 1.00 0.00 C ATOM 583 CE3 TRP A 40 -1.101 -2.429 -1.678 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.862 -4.560 -1.952 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.477 -2.213 -1.543 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.357 -3.289 -1.681 1.00 0.00 C ATOM 0 H TRP A 40 2.130 -5.468 0.228 1.00 0.00 H new ATOM 0 HA TRP A 40 3.479 -2.986 -0.521 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.894 -2.442 -2.293 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.752 -3.915 -2.700 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.348 -6.300 -2.500 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.158 -6.834 -2.469 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.415 -1.601 -1.575 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.544 -5.390 -2.062 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.855 -1.223 -1.334 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.421 -3.134 -1.577 1.00 0.00 H new ATOM 597 N CYS A 41 1.619 -1.574 0.423 1.00 0.00 N ATOM 598 CA CYS A 41 0.775 -0.710 1.227 1.00 0.00 C ATOM 599 C CYS A 41 -0.002 0.212 0.272 1.00 0.00 C ATOM 600 O CYS A 41 0.528 0.636 -0.747 1.00 0.00 O ATOM 601 CB CYS A 41 1.646 0.189 2.112 1.00 0.00 C ATOM 602 SG CYS A 41 2.672 1.329 1.119 1.00 0.00 S ATOM 0 H CYS A 41 2.235 -1.052 -0.200 1.00 0.00 H new ATOM 0 HA CYS A 41 0.111 -1.318 1.842 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.009 0.765 2.784 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.290 -0.430 2.736 1.00 0.00 H new ATOM 607 N GLY A 42 -1.253 0.525 0.643 1.00 0.00 N ATOM 608 CA GLY A 42 -1.994 1.497 -0.156 1.00 0.00 C ATOM 609 C GLY A 42 -1.525 2.893 0.275 1.00 0.00 C ATOM 610 O GLY A 42 -0.946 3.041 1.345 1.00 0.00 O ATOM 0 H GLY A 42 -1.747 0.140 1.448 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.810 1.341 -1.219 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.067 1.386 0.002 1.00 0.00 H new ATOM 614 N THR A 43 -1.800 3.902 -0.574 1.00 0.00 N ATOM 615 CA THR A 43 -1.392 5.267 -0.235 1.00 0.00 C ATOM 616 C THR A 43 -2.596 6.190 -0.003 1.00 0.00 C ATOM 617 O THR A 43 -2.472 7.408 -0.003 1.00 0.00 O ATOM 618 CB THR A 43 -0.462 5.799 -1.325 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.958 5.310 -2.561 1.00 0.00 O ATOM 620 CG2 THR A 43 0.968 5.326 -1.043 1.00 0.00 C ATOM 0 H THR A 43 -2.285 3.800 -1.466 1.00 0.00 H new ATOM 0 HA THR A 43 -0.850 5.246 0.711 1.00 0.00 H new ATOM 0 HB THR A 43 -0.435 6.888 -1.353 1.00 0.00 H new ATOM 0 HG1 THR A 43 -0.389 5.630 -3.292 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.635 5.703 -1.818 1.00 0.00 H new ATOM 0 HG22 THR A 43 1.291 5.702 -0.072 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.997 4.236 -1.038 1.00 0.00 H new ATOM 628 N THR A 44 -3.749 5.547 0.237 1.00 0.00 N ATOM 629 CA THR A 44 -4.963 6.280 0.542 1.00 0.00 C ATOM 630 C THR A 44 -5.778 5.395 1.485 1.00 0.00 C ATOM 631 O THR A 44 -5.599 4.182 1.535 1.00 0.00 O ATOM 632 CB THR A 44 -5.751 6.565 -0.750 1.00 0.00 C ATOM 633 OG1 THR A 44 -6.007 5.323 -1.384 1.00 0.00 O ATOM 634 CG2 THR A 44 -4.983 7.502 -1.696 1.00 0.00 C ATOM 0 H THR A 44 -3.855 4.533 0.224 1.00 0.00 H new ATOM 0 HA THR A 44 -4.741 7.242 1.004 1.00 0.00 H new ATOM 0 HB THR A 44 -6.683 7.072 -0.499 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.892 5.347 -1.805 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.575 7.677 -2.595 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.796 8.452 -1.195 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.033 7.043 -1.971 1.00 0.00 H new ATOM 642 N GLU A 45 -6.710 6.063 2.190 1.00 0.00 N ATOM 643 CA GLU A 45 -7.620 5.356 3.084 1.00 0.00 C ATOM 644 C GLU A 45 -8.508 4.362 2.291 1.00 0.00 C ATOM 645 O GLU A 45 -9.007 3.392 2.844 1.00 0.00 O ATOM 646 CB GLU A 45 -8.458 6.316 3.964 1.00 0.00 C ATOM 647 CG GLU A 45 -7.618 7.027 5.047 1.00 0.00 C ATOM 648 CD GLU A 45 -6.495 7.935 4.518 1.00 0.00 C ATOM 649 OE1 GLU A 45 -6.659 8.558 3.469 1.00 0.00 O ATOM 650 OE2 GLU A 45 -5.451 8.000 5.165 1.00 0.00 O ATOM 0 H GLU A 45 -6.845 7.073 2.154 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.009 4.778 3.777 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -8.930 7.065 3.328 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.260 5.754 4.444 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.286 7.626 5.666 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.176 6.270 5.695 1.00 0.00 H new ATOM 657 N ASP A 46 -8.657 4.652 0.977 1.00 0.00 N ATOM 658 CA ASP A 46 -9.410 3.795 0.056 1.00 0.00 C ATOM 659 C ASP A 46 -8.460 3.420 -1.085 1.00 0.00 C ATOM 660 O ASP A 46 -8.287 4.150 -2.054 1.00 0.00 O ATOM 661 CB ASP A 46 -10.694 4.473 -0.489 1.00 0.00 C ATOM 662 CG ASP A 46 -11.539 3.530 -1.372 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.060 2.462 -1.755 1.00 0.00 O ATOM 664 OD2 ASP A 46 -12.674 3.885 -1.678 1.00 0.00 O ATOM 0 H ASP A 46 -8.259 5.482 0.537 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.758 2.911 0.589 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.300 4.819 0.348 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.417 5.354 -1.068 1.00 0.00 H new ATOM 669 N TYR A 47 -7.843 2.241 -0.909 1.00 0.00 N ATOM 670 CA TYR A 47 -6.921 1.785 -1.947 1.00 0.00 C ATOM 671 C TYR A 47 -7.705 1.389 -3.198 1.00 0.00 C ATOM 672 O TYR A 47 -7.244 1.567 -4.317 1.00 0.00 O ATOM 673 CB TYR A 47 -6.122 0.561 -1.465 1.00 0.00 C ATOM 674 CG TYR A 47 -5.289 -0.001 -2.586 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.165 0.666 -3.042 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.651 -1.190 -3.206 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.411 0.138 -4.073 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.884 -1.729 -4.225 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.753 -1.063 -4.663 1.00 0.00 C ATOM 680 OH TYR A 47 -2.965 -1.565 -5.677 1.00 0.00 O ATOM 0 H TYR A 47 -7.958 1.622 -0.107 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.234 2.601 -2.172 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.478 0.845 -0.633 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.805 -0.203 -1.093 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.876 1.603 -2.590 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.546 -1.703 -2.888 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.541 0.673 -4.423 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.168 -2.668 -4.677 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.029 -1.328 -5.511 1.00 0.00 H new ATOM 690 N ASP A 48 -8.892 0.804 -2.959 1.00 0.00 N ATOM 691 CA ASP A 48 -9.633 0.318 -4.113 1.00 0.00 C ATOM 692 C ASP A 48 -9.977 1.409 -5.123 1.00 0.00 C ATOM 693 O ASP A 48 -9.996 1.142 -6.320 1.00 0.00 O ATOM 694 CB ASP A 48 -10.911 -0.473 -3.770 1.00 0.00 C ATOM 695 CG ASP A 48 -10.535 -1.906 -3.395 1.00 0.00 C ATOM 696 OD1 ASP A 48 -9.920 -2.570 -4.235 1.00 0.00 O ATOM 697 OD2 ASP A 48 -10.853 -2.341 -2.295 1.00 0.00 O ATOM 0 H ASP A 48 -9.326 0.667 -2.046 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.928 -0.375 -4.571 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.437 0.005 -2.944 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.591 -0.475 -4.622 1.00 0.00 H new ATOM 702 N ARG A 49 -10.260 2.606 -4.602 1.00 0.00 N ATOM 703 CA ARG A 49 -10.555 3.715 -5.496 1.00 0.00 C ATOM 704 C ARG A 49 -9.310 4.101 -6.342 1.00 0.00 C ATOM 705 O ARG A 49 -9.402 4.312 -7.544 1.00 0.00 O ATOM 706 CB ARG A 49 -11.091 4.875 -4.620 1.00 0.00 C ATOM 707 CG ARG A 49 -11.346 6.231 -5.306 1.00 0.00 C ATOM 708 CD ARG A 49 -11.258 7.421 -4.274 1.00 0.00 C ATOM 709 NE ARG A 49 -9.857 7.780 -4.068 1.00 0.00 N ATOM 710 CZ ARG A 49 -9.459 8.844 -3.339 1.00 0.00 C ATOM 711 NH1 ARG A 49 -10.353 9.642 -2.761 1.00 0.00 N ATOM 712 NH2 ARG A 49 -8.161 9.076 -3.208 1.00 0.00 N ATOM 0 H ARG A 49 -10.290 2.823 -3.606 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.314 3.444 -6.229 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.026 4.548 -4.166 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.382 5.038 -3.808 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.616 6.382 -6.101 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.330 6.225 -5.774 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -11.815 8.281 -4.645 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -11.714 7.131 -3.327 1.00 0.00 H new ATOM 0 HE ARG A 49 -9.141 7.195 -4.498 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -11.350 9.452 -2.867 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -10.042 10.443 -2.212 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -7.485 8.456 -3.654 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -7.838 9.874 -2.662 1.00 0.00 H new ATOM 726 N ASP A 50 -8.171 4.228 -5.637 1.00 0.00 N ATOM 727 CA ASP A 50 -6.941 4.740 -6.255 1.00 0.00 C ATOM 728 C ASP A 50 -6.081 3.746 -7.083 1.00 0.00 C ATOM 729 O ASP A 50 -5.590 4.105 -8.145 1.00 0.00 O ATOM 730 CB ASP A 50 -6.077 5.365 -5.145 1.00 0.00 C ATOM 731 CG ASP A 50 -6.818 6.555 -4.528 1.00 0.00 C ATOM 732 OD1 ASP A 50 -6.799 7.646 -5.087 1.00 0.00 O ATOM 733 OD2 ASP A 50 -7.436 6.412 -3.482 1.00 0.00 O ATOM 0 H ASP A 50 -8.080 3.985 -4.650 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.282 5.456 -7.003 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -5.859 4.622 -4.378 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.121 5.691 -5.554 1.00 0.00 H new ATOM 738 N LYS A 51 -5.827 2.537 -6.536 1.00 0.00 N ATOM 739 CA LYS A 51 -4.908 1.578 -7.161 1.00 0.00 C ATOM 740 C LYS A 51 -3.485 2.159 -7.382 1.00 0.00 C ATOM 741 O LYS A 51 -2.833 1.933 -8.395 1.00 0.00 O ATOM 742 CB LYS A 51 -5.474 0.913 -8.437 1.00 0.00 C ATOM 743 CG LYS A 51 -6.350 -0.351 -8.160 1.00 0.00 C ATOM 744 CD LYS A 51 -7.652 -0.171 -7.368 1.00 0.00 C ATOM 745 CE LYS A 51 -8.495 -1.465 -7.409 1.00 0.00 C ATOM 746 NZ LYS A 51 -9.750 -1.415 -6.660 1.00 0.00 N ATOM 0 H LYS A 51 -6.247 2.209 -5.666 1.00 0.00 H new ATOM 0 HA LYS A 51 -4.806 0.774 -6.432 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -6.072 1.644 -8.981 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.645 0.633 -9.086 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.604 -0.797 -9.121 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.733 -1.074 -7.626 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.423 0.088 -6.334 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.226 0.657 -7.784 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.721 -1.700 -8.449 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -7.891 -2.285 -7.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.469 -1.986 -7.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.599 -1.794 -5.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.076 -0.430 -6.594 1.00 0.00 H new ATOM 760 N LYS A 52 -3.025 2.870 -6.337 1.00 0.00 N ATOM 761 CA LYS A 52 -1.651 3.360 -6.293 1.00 0.00 C ATOM 762 C LYS A 52 -1.132 2.912 -4.922 1.00 0.00 C ATOM 763 O LYS A 52 -1.885 2.898 -3.954 1.00 0.00 O ATOM 764 CB LYS A 52 -1.581 4.883 -6.531 1.00 0.00 C ATOM 765 CG LYS A 52 -2.071 5.317 -7.935 1.00 0.00 C ATOM 766 CD LYS A 52 -1.004 5.290 -9.051 1.00 0.00 C ATOM 767 CE LYS A 52 0.011 6.433 -8.943 1.00 0.00 C ATOM 768 NZ LYS A 52 -0.569 7.760 -9.098 1.00 0.00 N ATOM 0 H LYS A 52 -3.586 3.113 -5.521 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.025 2.957 -7.090 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.181 5.388 -5.774 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.552 5.216 -6.396 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.895 4.668 -8.229 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.471 6.328 -7.864 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.475 4.338 -9.016 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.500 5.343 -10.020 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.505 6.375 -7.973 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.781 6.294 -9.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.095 8.257 -9.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.584 7.673 -9.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.442 8.299 -8.218 1.00 0.00 H new ATOM 782 N TYR A 53 0.139 2.464 -4.907 1.00 0.00 N ATOM 783 CA TYR A 53 0.685 1.841 -3.712 1.00 0.00 C ATOM 784 C TYR A 53 2.208 2.044 -3.608 1.00 0.00 C ATOM 785 O TYR A 53 2.885 2.580 -4.480 1.00 0.00 O ATOM 786 CB TYR A 53 0.365 0.324 -3.793 1.00 0.00 C ATOM 787 CG TYR A 53 0.992 -0.368 -4.976 1.00 0.00 C ATOM 788 CD1 TYR A 53 2.288 -0.870 -4.908 1.00 0.00 C ATOM 789 CD2 TYR A 53 0.274 -0.534 -6.151 1.00 0.00 C ATOM 790 CE1 TYR A 53 2.843 -1.536 -5.988 1.00 0.00 C ATOM 791 CE2 TYR A 53 0.822 -1.205 -7.234 1.00 0.00 C ATOM 792 CZ TYR A 53 2.110 -1.712 -7.151 1.00 0.00 C ATOM 793 OH TYR A 53 2.669 -2.416 -8.203 1.00 0.00 O ATOM 0 H TYR A 53 0.784 2.525 -5.695 1.00 0.00 H new ATOM 0 HA TYR A 53 0.239 2.298 -2.829 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.707 -0.159 -2.878 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.716 0.192 -3.838 1.00 0.00 H new ATOM 0 HD1 TYR A 53 2.866 -0.739 -4.005 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.727 -0.135 -6.224 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.851 -1.920 -5.924 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.247 -1.332 -8.139 1.00 0.00 H new ATOM 0 HH TYR A 53 2.031 -2.455 -8.946 1.00 0.00 H new ATOM 803 N GLY A 54 2.669 1.496 -2.474 1.00 0.00 N ATOM 804 CA GLY A 54 4.074 1.391 -2.081 1.00 0.00 C ATOM 805 C GLY A 54 4.352 -0.066 -1.658 1.00 0.00 C ATOM 806 O GLY A 54 3.430 -0.868 -1.677 1.00 0.00 O ATOM 0 H GLY A 54 2.040 1.097 -1.777 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.722 1.676 -2.910 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.290 2.073 -1.258 1.00 0.00 H new ATOM 810 N PHE A 55 5.622 -0.410 -1.302 1.00 0.00 N ATOM 811 CA PHE A 55 5.919 -1.844 -1.057 1.00 0.00 C ATOM 812 C PHE A 55 5.877 -2.275 0.438 1.00 0.00 C ATOM 813 O PHE A 55 6.000 -3.450 0.746 1.00 0.00 O ATOM 814 CB PHE A 55 7.251 -2.301 -1.695 1.00 0.00 C ATOM 815 CG PHE A 55 7.088 -2.540 -3.179 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.785 -1.495 -4.038 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.211 -3.820 -3.715 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.595 -1.712 -5.395 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.032 -4.041 -5.074 1.00 0.00 C ATOM 820 CZ PHE A 55 6.722 -2.987 -5.919 1.00 0.00 C ATOM 0 H PHE A 55 6.403 0.235 -1.185 1.00 0.00 H new ATOM 0 HA PHE A 55 5.095 -2.355 -1.554 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.017 -1.544 -1.527 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.595 -3.215 -1.212 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.695 -0.494 -3.644 1.00 0.00 H new ATOM 0 HD2 PHE A 55 7.448 -4.650 -3.066 1.00 0.00 H new ATOM 0 HE1 PHE A 55 6.348 -0.885 -6.044 1.00 0.00 H new ATOM 0 HE2 PHE A 55 7.135 -5.039 -5.474 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.581 -3.159 -6.976 1.00 0.00 H new ATOM 830 N CYS A 56 5.697 -1.304 1.345 1.00 0.00 N ATOM 831 CA CYS A 56 5.673 -1.625 2.819 1.00 0.00 C ATOM 832 C CYS A 56 5.966 -0.312 3.583 1.00 0.00 C ATOM 833 O CYS A 56 6.458 0.639 2.990 1.00 0.00 O ATOM 834 CB CYS A 56 6.782 -2.649 3.236 1.00 0.00 C ATOM 835 SG CYS A 56 6.182 -4.282 3.773 1.00 0.00 S ATOM 0 H CYS A 56 5.568 -0.318 1.118 1.00 0.00 H new ATOM 0 HA CYS A 56 4.700 -2.059 3.050 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.458 -2.789 2.392 1.00 0.00 H new ATOM 0 HB3 CYS A 56 7.368 -2.213 4.045 1.00 0.00 H new ATOM 840 N PRO A 57 5.720 -0.319 4.936 1.00 0.00 N ATOM 841 CA PRO A 57 6.374 0.583 5.842 1.00 0.00 C ATOM 842 C PRO A 57 7.851 0.127 5.966 1.00 0.00 C ATOM 843 O PRO A 57 8.570 0.020 4.982 1.00 0.00 O ATOM 844 CB PRO A 57 5.534 0.493 7.137 1.00 0.00 C ATOM 845 CG PRO A 57 4.910 -0.891 7.131 1.00 0.00 C ATOM 846 CD PRO A 57 5.021 -1.338 5.674 1.00 0.00 C ATOM 0 HA PRO A 57 6.423 1.628 5.536 1.00 0.00 H new ATOM 0 HB2 PRO A 57 6.159 0.636 8.019 1.00 0.00 H new ATOM 0 HB3 PRO A 57 4.767 1.267 7.160 1.00 0.00 H new ATOM 0 HG2 PRO A 57 5.439 -1.571 7.799 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.872 -0.863 7.462 1.00 0.00 H new ATOM 0 HD2 PRO A 57 5.554 -2.286 5.608 1.00 0.00 H new ATOM 0 HD3 PRO A 57 4.030 -1.500 5.251 1.00 0.00 H new ATOM 854 N GLU A 58 8.245 -0.172 7.215 1.00 0.00 N ATOM 855 CA GLU A 58 9.590 -0.702 7.456 1.00 0.00 C ATOM 856 C GLU A 58 9.694 -2.082 6.781 1.00 0.00 C ATOM 857 O GLU A 58 8.685 -2.690 6.442 1.00 0.00 O ATOM 858 CB GLU A 58 9.884 -0.795 8.976 1.00 0.00 C ATOM 859 CG GLU A 58 11.357 -1.063 9.339 1.00 0.00 C ATOM 860 CD GLU A 58 12.304 -0.073 8.649 1.00 0.00 C ATOM 861 OE1 GLU A 58 12.731 -0.363 7.533 1.00 0.00 O ATOM 862 OE2 GLU A 58 12.590 0.973 9.227 1.00 0.00 O ATOM 0 H GLU A 58 7.668 -0.059 8.049 1.00 0.00 H new ATOM 0 HA GLU A 58 10.336 -0.031 7.030 1.00 0.00 H new ATOM 0 HB2 GLU A 58 9.573 0.137 9.449 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.270 -1.589 9.402 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.483 -0.994 10.419 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.623 -2.080 9.052 1.00 0.00 H new ATOM 869 N THR A 59 10.944 -2.545 6.605 1.00 0.00 N ATOM 870 CA THR A 59 11.157 -3.849 5.992 1.00 0.00 C ATOM 871 C THR A 59 10.785 -4.960 6.994 1.00 0.00 C ATOM 872 O THR A 59 11.645 -5.513 7.673 1.00 0.00 O ATOM 873 CB THR A 59 12.637 -3.971 5.583 1.00 0.00 C ATOM 874 OG1 THR A 59 13.489 -3.853 6.707 1.00 0.00 O ATOM 875 CG2 THR A 59 13.051 -2.888 4.581 1.00 0.00 C ATOM 0 H THR A 59 11.793 -2.047 6.872 1.00 0.00 H new ATOM 0 HA THR A 59 10.528 -3.954 5.108 1.00 0.00 H new ATOM 0 HB THR A 59 12.737 -4.954 5.124 1.00 0.00 H new ATOM 0 HG1 THR A 59 13.128 -4.383 7.448 1.00 0.00 H new ATOM 0 HG21 THR A 59 14.102 -3.014 4.322 1.00 0.00 H new ATOM 0 HG22 THR A 59 12.443 -2.974 3.681 1.00 0.00 H new ATOM 0 HG23 THR A 59 12.903 -1.904 5.027 1.00 0.00 H new ATOM 883 N ALA A 60 9.472 -5.229 7.032 1.00 0.00 N ATOM 884 CA ALA A 60 8.875 -6.230 7.897 1.00 0.00 C ATOM 885 C ALA A 60 7.488 -6.554 7.307 1.00 0.00 C ATOM 886 O ALA A 60 7.349 -6.519 6.089 1.00 0.00 O ATOM 887 CB ALA A 60 8.788 -5.685 9.331 1.00 0.00 C ATOM 888 OXT ALA A 60 6.542 -6.820 8.043 1.00 0.00 O ATOM 0 H ALA A 60 8.792 -4.743 6.448 1.00 0.00 H new ATOM 0 HA ALA A 60 9.471 -7.142 7.947 1.00 0.00 H new ATOM 0 HB1 ALA A 60 8.340 -6.437 9.980 1.00 0.00 H new ATOM 0 HB2 ALA A 60 9.789 -5.446 9.691 1.00 0.00 H new ATOM 0 HB3 ALA A 60 8.174 -4.785 9.341 1.00 0.00 H new TER 894 ALA A 60