USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 262 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+ 164:sc= 0.236 (180deg=0.164) USER MOD Single : A 10 ASN : amide:sc= 0 K(o=0,f=-1.7) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc=-0.00763 X(o=-0.0076,f=0) USER MOD Single : A 15 GLN : amide:sc=-0.000884 X(o=-0.00088,f=-0.095) USER MOD Single : A 18 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0178) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -49:sc= 0.0753 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 120:sc= -0.712 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 Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 5.079 7.628 4.662 1.00 0.00 N ATOM 19 CA CYS A 2 4.616 6.545 3.741 1.00 0.00 C ATOM 20 C CYS A 2 3.785 5.505 4.505 1.00 0.00 C ATOM 21 O CYS A 2 3.660 5.561 5.715 1.00 0.00 O ATOM 22 CB CYS A 2 5.897 5.914 3.184 1.00 0.00 C ATOM 23 SG CYS A 2 6.709 4.925 4.467 1.00 0.00 S ATOM 0 HA CYS A 2 3.977 6.931 2.947 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.659 5.286 2.325 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.573 6.693 2.832 1.00 0.00 H new ATOM 28 N LEU A 3 3.216 4.557 3.803 1.00 0.00 N ATOM 29 CA LEU A 3 2.391 3.509 4.475 1.00 0.00 C ATOM 30 C LEU A 3 3.083 2.148 4.369 1.00 0.00 C ATOM 31 O LEU A 3 3.342 1.656 3.286 1.00 0.00 O ATOM 32 CB LEU A 3 1.058 3.500 3.720 1.00 0.00 C ATOM 33 CG LEU A 3 0.258 4.759 4.070 1.00 0.00 C ATOM 34 CD1 LEU A 3 -0.790 5.019 2.985 1.00 0.00 C ATOM 35 CD2 LEU A 3 -0.441 4.564 5.419 1.00 0.00 C ATOM 0 H LEU A 3 3.288 4.464 2.790 1.00 0.00 H new ATOM 0 HA LEU A 3 2.250 3.712 5.537 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.238 3.459 2.646 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.486 2.610 3.982 1.00 0.00 H new ATOM 0 HG LEU A 3 0.935 5.611 4.132 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.358 5.915 3.235 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.293 5.161 2.025 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.466 4.167 2.921 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.010 5.460 5.667 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.116 3.711 5.359 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.305 4.382 6.193 1.00 0.00 H new ATOM 47 N GLU A 4 3.386 1.540 5.488 1.00 0.00 N ATOM 48 CA GLU A 4 4.067 0.208 5.465 1.00 0.00 C ATOM 49 C GLU A 4 3.076 -0.894 5.061 1.00 0.00 C ATOM 50 O GLU A 4 1.964 -0.619 4.653 1.00 0.00 O ATOM 51 CB GLU A 4 4.566 -0.009 6.897 1.00 0.00 C ATOM 52 CG GLU A 4 5.927 0.672 7.071 1.00 0.00 C ATOM 53 CD GLU A 4 7.015 -0.176 6.406 1.00 0.00 C ATOM 54 OE1 GLU A 4 7.315 -1.238 6.927 1.00 0.00 O ATOM 55 OE2 GLU A 4 7.529 0.251 5.385 1.00 0.00 O ATOM 0 H GLU A 4 3.191 1.909 6.419 1.00 0.00 H new ATOM 0 HA GLU A 4 4.882 0.175 4.742 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.849 0.399 7.609 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.651 -1.075 7.106 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.906 1.668 6.628 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.148 0.800 8.131 1.00 0.00 H new ATOM 62 N ILE A 5 3.472 -2.138 5.169 1.00 0.00 N ATOM 63 CA ILE A 5 2.551 -3.255 4.787 1.00 0.00 C ATOM 64 C ILE A 5 1.366 -3.325 5.767 1.00 0.00 C ATOM 65 O ILE A 5 1.469 -2.910 6.908 1.00 0.00 O ATOM 66 CB ILE A 5 3.416 -4.529 4.839 1.00 0.00 C ATOM 67 CG1 ILE A 5 2.967 -5.501 3.732 1.00 0.00 C ATOM 68 CG2 ILE A 5 3.308 -5.206 6.215 1.00 0.00 C ATOM 69 CD1 ILE A 5 1.667 -6.212 4.128 1.00 0.00 C ATOM 0 H ILE A 5 4.390 -2.429 5.504 1.00 0.00 H new ATOM 0 HA ILE A 5 2.116 -3.120 3.797 1.00 0.00 H new ATOM 0 HB ILE A 5 4.458 -4.253 4.678 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.819 -4.955 2.800 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.749 -6.238 3.549 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.927 -6.103 6.229 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.650 -4.517 6.987 1.00 0.00 H new ATOM 0 HG23 ILE A 5 2.270 -5.478 6.406 1.00 0.00 H new ATOM 0 HD11 ILE A 5 1.368 -6.894 3.332 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.826 -6.775 5.047 1.00 0.00 H new ATOM 0 HD13 ILE A 5 0.882 -5.473 4.287 1.00 0.00 H new ATOM 81 N PHE A 6 0.243 -3.839 5.316 1.00 0.00 N ATOM 82 CA PHE A 6 -0.971 -3.943 6.191 1.00 0.00 C ATOM 83 C PHE A 6 -1.386 -2.556 6.706 1.00 0.00 C ATOM 84 O PHE A 6 -1.811 -2.407 7.836 1.00 0.00 O ATOM 85 CB PHE A 6 -0.571 -4.860 7.357 1.00 0.00 C ATOM 86 CG PHE A 6 -0.621 -6.307 6.918 1.00 0.00 C ATOM 87 CD1 PHE A 6 -1.776 -6.819 6.311 1.00 0.00 C ATOM 88 CD2 PHE A 6 0.488 -7.138 7.119 1.00 0.00 C ATOM 89 CE1 PHE A 6 -1.820 -8.158 5.907 1.00 0.00 C ATOM 90 CE2 PHE A 6 0.443 -8.478 6.714 1.00 0.00 C ATOM 91 CZ PHE A 6 -0.711 -8.987 6.108 1.00 0.00 C ATOM 0 H PHE A 6 0.115 -4.194 4.368 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.825 -4.344 5.645 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.433 -4.610 7.699 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.243 -4.704 8.201 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.632 -6.180 6.155 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.379 -6.745 7.587 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.711 -8.552 5.440 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.299 -9.118 6.869 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.746 -10.020 5.795 1.00 0.00 H new ATOM 101 N LYS A 7 -1.271 -1.541 5.882 1.00 0.00 N ATOM 102 CA LYS A 7 -1.665 -0.167 6.320 1.00 0.00 C ATOM 103 C LYS A 7 -2.840 0.332 5.476 1.00 0.00 C ATOM 104 O LYS A 7 -2.777 0.348 4.262 1.00 0.00 O ATOM 105 CB LYS A 7 -0.424 0.702 6.091 1.00 0.00 C ATOM 106 CG LYS A 7 0.607 0.425 7.189 1.00 0.00 C ATOM 107 CD LYS A 7 0.162 1.092 8.494 1.00 0.00 C ATOM 108 CE LYS A 7 0.714 0.306 9.688 1.00 0.00 C ATOM 109 NZ LYS A 7 -0.333 -0.707 10.008 1.00 0.00 N ATOM 0 H LYS A 7 -0.921 -1.606 4.926 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.985 -0.140 7.362 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.006 0.489 5.112 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.700 1.756 6.095 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.715 -0.649 7.337 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.583 0.806 6.889 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.518 2.122 8.528 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.926 1.129 8.542 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.662 -0.172 9.440 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.900 0.962 10.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.073 -1.444 10.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.124 -0.245 10.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.679 -1.139 9.127 1.00 0.00 H new ATOM 123 N ALA A 8 -3.915 0.729 6.116 1.00 0.00 N ATOM 124 CA ALA A 8 -5.115 1.221 5.366 1.00 0.00 C ATOM 125 C ALA A 8 -4.718 2.290 4.338 1.00 0.00 C ATOM 126 O ALA A 8 -4.328 3.389 4.688 1.00 0.00 O ATOM 127 CB ALA A 8 -6.037 1.819 6.434 1.00 0.00 C ATOM 0 H ALA A 8 -4.013 0.733 7.131 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.599 0.420 4.808 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.941 2.202 5.961 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.304 1.048 7.157 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.522 2.633 6.945 1.00 0.00 H new ATOM 133 N CYS A 9 -4.818 1.969 3.070 1.00 0.00 N ATOM 134 CA CYS A 9 -4.454 2.954 2.006 1.00 0.00 C ATOM 135 C CYS A 9 -5.617 3.116 1.018 1.00 0.00 C ATOM 136 O CYS A 9 -6.455 2.242 0.883 1.00 0.00 O ATOM 137 CB CYS A 9 -3.221 2.363 1.310 1.00 0.00 C ATOM 138 SG CYS A 9 -3.701 0.932 0.307 1.00 0.00 S ATOM 0 H CYS A 9 -5.137 1.063 2.726 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.246 3.944 2.413 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.752 3.118 0.679 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.482 2.065 2.053 1.00 0.00 H new ATOM 143 N ASN A 10 -5.674 4.229 0.332 1.00 0.00 N ATOM 144 CA ASN A 10 -6.783 4.457 -0.644 1.00 0.00 C ATOM 145 C ASN A 10 -6.244 4.443 -2.081 1.00 0.00 C ATOM 146 O ASN A 10 -5.077 4.704 -2.306 1.00 0.00 O ATOM 147 CB ASN A 10 -7.339 5.842 -0.297 1.00 0.00 C ATOM 148 CG ASN A 10 -8.376 5.718 0.824 1.00 0.00 C ATOM 149 OD1 ASN A 10 -8.161 5.017 1.794 1.00 0.00 O ATOM 150 ND2 ASN A 10 -9.499 6.377 0.734 1.00 0.00 N ATOM 0 H ASN A 10 -5.000 4.991 0.406 1.00 0.00 H new ATOM 0 HA ASN A 10 -7.546 3.681 -0.585 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -6.529 6.501 0.015 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -7.795 6.292 -1.179 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -10.194 6.303 1.477 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -9.681 6.966 -0.079 1.00 0.00 H new ATOM 157 N PRO A 11 -7.121 4.143 -3.011 1.00 0.00 N ATOM 158 CA PRO A 11 -6.730 4.103 -4.446 1.00 0.00 C ATOM 159 C PRO A 11 -6.452 5.522 -4.963 1.00 0.00 C ATOM 160 O PRO A 11 -5.538 5.739 -5.737 1.00 0.00 O ATOM 161 CB PRO A 11 -7.950 3.491 -5.134 1.00 0.00 C ATOM 162 CG PRO A 11 -9.096 3.794 -4.223 1.00 0.00 C ATOM 163 CD PRO A 11 -8.544 3.819 -2.822 1.00 0.00 C ATOM 0 HA PRO A 11 -5.819 3.533 -4.630 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.105 3.924 -6.122 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.828 2.417 -5.272 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -9.549 4.752 -4.477 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -9.875 3.038 -4.318 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -9.046 4.566 -2.207 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -8.673 2.858 -2.324 1.00 0.00 H new ATOM 171 N SER A 12 -7.228 6.488 -4.530 1.00 0.00 N ATOM 172 CA SER A 12 -7.008 7.896 -4.983 1.00 0.00 C ATOM 173 C SER A 12 -5.759 8.477 -4.302 1.00 0.00 C ATOM 174 O SER A 12 -5.013 9.229 -4.901 1.00 0.00 O ATOM 175 CB SER A 12 -8.279 8.654 -4.566 1.00 0.00 C ATOM 176 OG SER A 12 -7.949 9.724 -3.685 1.00 0.00 O ATOM 0 H SER A 12 -8.005 6.360 -3.882 1.00 0.00 H new ATOM 0 HA SER A 12 -6.838 7.970 -6.057 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.785 9.044 -5.449 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.974 7.972 -4.076 1.00 0.00 H new ATOM 0 HG SER A 12 -8.766 10.200 -3.428 1.00 0.00 H new ATOM 182 N ASN A 13 -5.529 8.130 -3.058 1.00 0.00 N ATOM 183 CA ASN A 13 -4.332 8.658 -2.337 1.00 0.00 C ATOM 184 C ASN A 13 -3.318 7.531 -2.098 1.00 0.00 C ATOM 185 O ASN A 13 -3.218 6.992 -1.010 1.00 0.00 O ATOM 186 CB ASN A 13 -4.874 9.199 -1.009 1.00 0.00 C ATOM 187 CG ASN A 13 -4.023 10.387 -0.553 1.00 0.00 C ATOM 188 OD1 ASN A 13 -4.462 11.519 -0.608 1.00 0.00 O ATOM 189 ND2 ASN A 13 -2.816 10.177 -0.102 1.00 0.00 N ATOM 0 H ASN A 13 -6.120 7.503 -2.512 1.00 0.00 H new ATOM 0 HA ASN A 13 -3.813 9.431 -2.904 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.913 9.507 -1.127 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.858 8.415 -0.252 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -2.242 10.963 0.204 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.447 9.227 -0.056 1.00 0.00 H new ATOM 196 N ASP A 14 -2.563 7.175 -3.108 1.00 0.00 N ATOM 197 CA ASP A 14 -1.548 6.090 -2.944 1.00 0.00 C ATOM 198 C ASP A 14 -0.332 6.629 -2.183 1.00 0.00 C ATOM 199 O ASP A 14 0.436 7.418 -2.703 1.00 0.00 O ATOM 200 CB ASP A 14 -1.159 5.681 -4.370 1.00 0.00 C ATOM 201 CG ASP A 14 -0.166 4.516 -4.321 1.00 0.00 C ATOM 202 OD1 ASP A 14 1.020 4.776 -4.190 1.00 0.00 O ATOM 203 OD2 ASP A 14 -0.606 3.382 -4.418 1.00 0.00 O ATOM 0 H ASP A 14 -2.606 7.589 -4.039 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.933 5.243 -2.377 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.048 5.390 -4.930 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.715 6.528 -4.893 1.00 0.00 H new ATOM 208 N GLN A 15 -0.156 6.212 -0.955 1.00 0.00 N ATOM 209 CA GLN A 15 1.006 6.703 -0.156 1.00 0.00 C ATOM 210 C GLN A 15 1.794 5.526 0.433 1.00 0.00 C ATOM 211 O GLN A 15 2.227 5.570 1.568 1.00 0.00 O ATOM 212 CB GLN A 15 0.386 7.552 0.959 1.00 0.00 C ATOM 213 CG GLN A 15 0.366 9.023 0.533 1.00 0.00 C ATOM 214 CD GLN A 15 1.700 9.681 0.899 1.00 0.00 C ATOM 215 OE1 GLN A 15 2.077 9.716 2.053 1.00 0.00 O ATOM 216 NE2 GLN A 15 2.434 10.211 -0.042 1.00 0.00 N ATOM 0 H GLN A 15 -0.767 5.553 -0.472 1.00 0.00 H new ATOM 0 HA GLN A 15 1.710 7.273 -0.762 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.627 7.210 1.170 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.959 7.437 1.879 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.194 9.099 -0.541 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.455 9.544 1.025 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.119 10.182 -1.012 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.323 10.654 0.193 1.00 0.00 H new ATOM 225 N CYS A 16 1.990 4.477 -0.330 1.00 0.00 N ATOM 226 CA CYS A 16 2.758 3.302 0.188 1.00 0.00 C ATOM 227 C CYS A 16 4.251 3.643 0.277 1.00 0.00 C ATOM 228 O CYS A 16 4.728 4.554 -0.375 1.00 0.00 O ATOM 229 CB CYS A 16 2.520 2.183 -0.830 1.00 0.00 C ATOM 230 SG CYS A 16 2.192 0.633 0.043 1.00 0.00 S ATOM 0 H CYS A 16 1.652 4.384 -1.288 1.00 0.00 H new ATOM 0 HA CYS A 16 2.438 3.011 1.189 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.677 2.436 -1.474 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.392 2.072 -1.475 1.00 0.00 H new ATOM 235 N CYS A 17 4.992 2.924 1.086 1.00 0.00 N ATOM 236 CA CYS A 17 6.454 3.215 1.223 1.00 0.00 C ATOM 237 C CYS A 17 7.243 2.598 0.063 1.00 0.00 C ATOM 238 O CYS A 17 7.087 1.435 -0.262 1.00 0.00 O ATOM 239 CB CYS A 17 6.870 2.581 2.554 1.00 0.00 C ATOM 240 SG CYS A 17 7.965 3.716 3.445 1.00 0.00 S ATOM 0 H CYS A 17 4.649 2.151 1.656 1.00 0.00 H new ATOM 0 HA CYS A 17 6.656 4.286 1.201 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.988 2.361 3.156 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.378 1.633 2.375 1.00 0.00 H new ATOM 245 N LYS A 18 8.095 3.376 -0.558 1.00 0.00 N ATOM 246 CA LYS A 18 8.912 2.853 -1.696 1.00 0.00 C ATOM 247 C LYS A 18 10.214 2.227 -1.177 1.00 0.00 C ATOM 248 O LYS A 18 10.761 1.329 -1.787 1.00 0.00 O ATOM 249 CB LYS A 18 9.218 4.074 -2.567 1.00 0.00 C ATOM 250 CG LYS A 18 9.898 3.619 -3.861 1.00 0.00 C ATOM 251 CD LYS A 18 10.199 4.837 -4.738 1.00 0.00 C ATOM 252 CE LYS A 18 9.232 4.869 -5.928 1.00 0.00 C ATOM 253 NZ LYS A 18 8.133 5.789 -5.515 1.00 0.00 N ATOM 0 H LYS A 18 8.260 4.355 -0.324 1.00 0.00 H new ATOM 0 HA LYS A 18 8.386 2.077 -2.252 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.297 4.611 -2.796 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.864 4.766 -2.028 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.821 3.087 -3.631 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.253 2.922 -4.397 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.101 5.751 -4.153 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.228 4.795 -5.094 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.729 5.229 -6.829 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.849 3.873 -6.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.469 5.913 -6.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.630 5.385 -4.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.533 6.712 -5.251 1.00 0.00 H new ATOM 267 N SER A 19 10.711 2.694 -0.055 1.00 0.00 N ATOM 268 CA SER A 19 11.978 2.124 0.507 1.00 0.00 C ATOM 269 C SER A 19 11.789 0.640 0.858 1.00 0.00 C ATOM 270 O SER A 19 12.701 -0.154 0.728 1.00 0.00 O ATOM 271 CB SER A 19 12.265 2.949 1.764 1.00 0.00 C ATOM 272 OG SER A 19 11.186 2.809 2.682 1.00 0.00 O ATOM 0 H SER A 19 10.294 3.445 0.495 1.00 0.00 H new ATOM 0 HA SER A 19 12.802 2.173 -0.205 1.00 0.00 H new ATOM 0 HB2 SER A 19 13.194 2.616 2.226 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.398 3.998 1.500 1.00 0.00 H new ATOM 0 HG SER A 19 11.371 3.336 3.487 1.00 0.00 H new ATOM 278 N SER A 20 10.609 0.262 1.293 1.00 0.00 N ATOM 279 CA SER A 20 10.353 -1.170 1.641 1.00 0.00 C ATOM 280 C SER A 20 9.625 -1.887 0.489 1.00 0.00 C ATOM 281 O SER A 20 9.141 -2.991 0.654 1.00 0.00 O ATOM 282 CB SER A 20 9.468 -1.120 2.889 1.00 0.00 C ATOM 283 OG SER A 20 9.511 -2.379 3.548 1.00 0.00 O ATOM 0 H SER A 20 9.812 0.886 1.422 1.00 0.00 H new ATOM 0 HA SER A 20 11.277 -1.721 1.815 1.00 0.00 H new ATOM 0 HB2 SER A 20 9.812 -0.333 3.561 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.442 -0.877 2.612 1.00 0.00 H new ATOM 0 HG SER A 20 9.360 -3.095 2.896 1.00 0.00 H new ATOM 289 N LYS A 21 9.550 -1.269 -0.674 1.00 0.00 N ATOM 290 CA LYS A 21 8.861 -1.904 -1.844 1.00 0.00 C ATOM 291 C LYS A 21 7.420 -2.289 -1.475 1.00 0.00 C ATOM 292 O LYS A 21 7.105 -3.449 -1.277 1.00 0.00 O ATOM 293 CB LYS A 21 9.701 -3.145 -2.177 1.00 0.00 C ATOM 294 CG LYS A 21 9.832 -3.286 -3.697 1.00 0.00 C ATOM 295 CD LYS A 21 11.088 -2.553 -4.177 1.00 0.00 C ATOM 296 CE LYS A 21 12.191 -3.571 -4.494 1.00 0.00 C ATOM 297 NZ LYS A 21 12.589 -3.293 -5.904 1.00 0.00 N ATOM 0 H LYS A 21 9.941 -0.345 -0.860 1.00 0.00 H new ATOM 0 HA LYS A 21 8.788 -1.230 -2.697 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.688 -3.060 -1.723 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.233 -4.036 -1.758 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.887 -4.340 -3.971 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.950 -2.875 -4.187 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.859 -1.962 -5.064 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.431 -1.858 -3.410 1.00 0.00 H new ATOM 0 HE2 LYS A 21 13.037 -3.458 -3.817 1.00 0.00 H new ATOM 0 HE3 LYS A 21 11.828 -4.593 -4.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 13.341 -3.953 -6.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 11.766 -3.416 -6.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 12.938 -2.316 -5.980 1.00 0.00 H new ATOM 311 N LEU A 22 6.545 -1.317 -1.378 1.00 0.00 N ATOM 312 CA LEU A 22 5.124 -1.614 -1.018 1.00 0.00 C ATOM 313 C LEU A 22 4.170 -1.017 -2.060 1.00 0.00 C ATOM 314 O LEU A 22 4.498 -0.062 -2.740 1.00 0.00 O ATOM 315 CB LEU A 22 4.903 -0.948 0.346 1.00 0.00 C ATOM 316 CG LEU A 22 5.865 -1.535 1.386 1.00 0.00 C ATOM 317 CD1 LEU A 22 5.781 -0.720 2.678 1.00 0.00 C ATOM 318 CD2 LEU A 22 5.481 -2.986 1.683 1.00 0.00 C ATOM 0 H LEU A 22 6.754 -0.331 -1.533 1.00 0.00 H new ATOM 0 HA LEU A 22 4.931 -2.686 -0.986 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.059 0.128 0.263 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.873 -1.097 0.669 1.00 0.00 H new ATOM 0 HG LEU A 22 6.881 -1.499 0.993 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.465 -1.138 3.417 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.055 0.315 2.474 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.763 -0.756 3.065 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.167 -3.400 2.422 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.463 -3.021 2.072 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.539 -3.573 0.766 1.00 0.00 H new ATOM 330 N VAL A 23 2.987 -1.571 -2.180 1.00 0.00 N ATOM 331 CA VAL A 23 1.994 -1.041 -3.168 1.00 0.00 C ATOM 332 C VAL A 23 0.582 -1.096 -2.573 1.00 0.00 C ATOM 333 O VAL A 23 0.146 -2.120 -2.079 1.00 0.00 O ATOM 334 CB VAL A 23 2.097 -1.951 -4.405 1.00 0.00 C ATOM 335 CG1 VAL A 23 3.372 -1.619 -5.185 1.00 0.00 C ATOM 336 CG2 VAL A 23 2.131 -3.427 -3.983 1.00 0.00 C ATOM 0 H VAL A 23 2.665 -2.370 -1.634 1.00 0.00 H new ATOM 0 HA VAL A 23 2.196 -0.002 -3.427 1.00 0.00 H new ATOM 0 HB VAL A 23 1.224 -1.781 -5.035 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.442 -2.265 -6.060 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.342 -0.577 -5.504 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.241 -1.778 -4.546 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.204 -4.057 -4.869 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.994 -3.602 -3.341 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.219 -3.671 -3.439 1.00 0.00 H new ATOM 346 N CYS A 24 -0.134 0.001 -2.615 1.00 0.00 N ATOM 347 CA CYS A 24 -1.521 0.021 -2.051 1.00 0.00 C ATOM 348 C CYS A 24 -2.449 -0.856 -2.900 1.00 0.00 C ATOM 349 O CYS A 24 -2.641 -0.615 -4.077 1.00 0.00 O ATOM 350 CB CYS A 24 -1.959 1.487 -2.109 1.00 0.00 C ATOM 351 SG CYS A 24 -3.688 1.627 -1.590 1.00 0.00 S ATOM 0 H CYS A 24 0.182 0.884 -3.016 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.558 -0.370 -1.034 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.325 2.092 -1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.841 1.872 -3.122 1.00 0.00 H new ATOM 356 N SER A 25 -3.020 -1.875 -2.306 1.00 0.00 N ATOM 357 CA SER A 25 -3.934 -2.780 -3.068 1.00 0.00 C ATOM 358 C SER A 25 -5.373 -2.641 -2.556 1.00 0.00 C ATOM 359 O SER A 25 -5.633 -2.749 -1.371 1.00 0.00 O ATOM 360 CB SER A 25 -3.403 -4.191 -2.804 1.00 0.00 C ATOM 361 OG SER A 25 -2.273 -4.432 -3.631 1.00 0.00 O ATOM 0 H SER A 25 -2.892 -2.119 -1.324 1.00 0.00 H new ATOM 0 HA SER A 25 -3.955 -2.543 -4.132 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.129 -4.298 -1.754 1.00 0.00 H new ATOM 0 HB3 SER A 25 -4.180 -4.928 -3.007 1.00 0.00 H new ATOM 0 HG SER A 25 -1.931 -5.335 -3.462 1.00 0.00 H new ATOM 367 N ARG A 26 -6.307 -2.406 -3.446 1.00 0.00 N ATOM 368 CA ARG A 26 -7.737 -2.263 -3.025 1.00 0.00 C ATOM 369 C ARG A 26 -8.300 -3.622 -2.586 1.00 0.00 C ATOM 370 O ARG A 26 -9.086 -3.703 -1.660 1.00 0.00 O ATOM 371 CB ARG A 26 -8.472 -1.753 -4.269 1.00 0.00 C ATOM 372 CG ARG A 26 -9.840 -1.194 -3.867 1.00 0.00 C ATOM 373 CD ARG A 26 -10.856 -1.461 -4.985 1.00 0.00 C ATOM 374 NE ARG A 26 -10.727 -0.302 -5.917 1.00 0.00 N ATOM 375 CZ ARG A 26 -11.042 -0.438 -7.179 1.00 0.00 C ATOM 376 NH1 ARG A 26 -10.206 -1.016 -8.003 1.00 0.00 N ATOM 377 NH2 ARG A 26 -12.192 0.005 -7.617 1.00 0.00 N ATOM 0 H ARG A 26 -6.141 -2.307 -4.447 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.851 -1.584 -2.180 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.882 -0.979 -4.760 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.596 -2.563 -4.988 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -10.175 -1.658 -2.939 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.765 -0.123 -3.679 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.643 -2.401 -5.494 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.868 -1.536 -4.588 1.00 0.00 H new ATOM 0 HE ARG A 26 -10.393 0.597 -5.569 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.309 -1.360 -7.661 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -10.451 -1.122 -8.987 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -12.843 0.456 -6.974 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -12.438 -0.101 -8.601 1.00 0.00 H new ATOM 391 N LYS A 27 -7.900 -4.688 -3.243 1.00 0.00 N ATOM 392 CA LYS A 27 -8.407 -6.048 -2.867 1.00 0.00 C ATOM 393 C LYS A 27 -8.108 -6.338 -1.389 1.00 0.00 C ATOM 394 O LYS A 27 -8.961 -6.806 -0.659 1.00 0.00 O ATOM 395 CB LYS A 27 -7.653 -7.028 -3.773 1.00 0.00 C ATOM 396 CG LYS A 27 -8.657 -7.835 -4.605 1.00 0.00 C ATOM 397 CD LYS A 27 -8.386 -7.613 -6.097 1.00 0.00 C ATOM 398 CE LYS A 27 -9.512 -6.771 -6.708 1.00 0.00 C ATOM 399 NZ LYS A 27 -8.835 -5.866 -7.681 1.00 0.00 N ATOM 0 H LYS A 27 -7.244 -4.674 -4.024 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.486 -6.131 -2.994 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.975 -6.483 -4.430 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.042 -7.700 -3.170 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.575 -8.895 -4.364 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.675 -7.530 -4.361 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.429 -7.110 -6.231 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.317 -8.572 -6.610 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.251 -7.401 -7.203 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.040 -6.203 -5.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.543 -5.258 -8.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.142 -5.274 -7.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.347 -6.434 -8.402 1.00 0.00 H new ATOM 413 N THR A 28 -6.908 -6.051 -0.944 1.00 0.00 N ATOM 414 CA THR A 28 -6.555 -6.297 0.492 1.00 0.00 C ATOM 415 C THR A 28 -6.984 -5.106 1.369 1.00 0.00 C ATOM 416 O THR A 28 -6.993 -5.200 2.580 1.00 0.00 O ATOM 417 CB THR A 28 -5.032 -6.462 0.518 1.00 0.00 C ATOM 418 OG1 THR A 28 -4.423 -5.442 -0.265 1.00 0.00 O ATOM 419 CG2 THR A 28 -4.658 -7.838 -0.042 1.00 0.00 C ATOM 0 H THR A 28 -6.158 -5.657 -1.512 1.00 0.00 H new ATOM 0 HA THR A 28 -7.064 -7.177 0.886 1.00 0.00 H new ATOM 0 HB THR A 28 -4.677 -6.381 1.546 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.827 -4.907 0.300 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.575 -7.956 -0.024 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.118 -8.616 0.567 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.015 -7.922 -1.068 1.00 0.00 H new ATOM 427 N ARG A 29 -7.340 -3.994 0.759 1.00 0.00 N ATOM 428 CA ARG A 29 -7.780 -2.778 1.526 1.00 0.00 C ATOM 429 C ARG A 29 -6.609 -2.116 2.276 1.00 0.00 C ATOM 430 O ARG A 29 -6.815 -1.241 3.096 1.00 0.00 O ATOM 431 CB ARG A 29 -8.858 -3.256 2.511 1.00 0.00 C ATOM 432 CG ARG A 29 -10.168 -2.508 2.240 1.00 0.00 C ATOM 433 CD ARG A 29 -10.050 -1.061 2.736 1.00 0.00 C ATOM 434 NE ARG A 29 -9.868 -0.239 1.504 1.00 0.00 N ATOM 435 CZ ARG A 29 -10.842 0.517 1.069 1.00 0.00 C ATOM 436 NH1 ARG A 29 -11.973 -0.024 0.695 1.00 0.00 N ATOM 437 NH2 ARG A 29 -10.682 1.813 1.003 1.00 0.00 N ATOM 0 H ARG A 29 -7.344 -3.877 -0.254 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.167 -2.019 0.846 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.012 -4.330 2.405 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.532 -3.080 3.536 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.391 -2.520 1.173 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -10.995 -3.009 2.744 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.943 -0.758 3.283 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.205 -0.945 3.415 1.00 0.00 H new ATOM 0 HE ARG A 29 -8.982 -0.267 1.000 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -12.095 -1.036 0.743 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.733 0.566 0.356 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -9.798 2.233 1.291 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -11.441 2.404 0.664 1.00 0.00 H new ATOM 451 N TRP A 30 -5.386 -2.500 1.992 1.00 0.00 N ATOM 452 CA TRP A 30 -4.221 -1.859 2.682 1.00 0.00 C ATOM 453 C TRP A 30 -2.953 -1.978 1.824 1.00 0.00 C ATOM 454 O TRP A 30 -2.960 -2.580 0.766 1.00 0.00 O ATOM 455 CB TRP A 30 -4.052 -2.590 4.027 1.00 0.00 C ATOM 456 CG TRP A 30 -3.898 -4.069 3.830 1.00 0.00 C ATOM 457 CD1 TRP A 30 -2.936 -4.669 3.091 1.00 0.00 C ATOM 458 CD2 TRP A 30 -4.709 -5.140 4.390 1.00 0.00 C ATOM 459 NE1 TRP A 30 -3.111 -6.040 3.157 1.00 0.00 N ATOM 460 CE2 TRP A 30 -4.193 -6.379 3.945 1.00 0.00 C ATOM 461 CE3 TRP A 30 -5.837 -5.154 5.231 1.00 0.00 C ATOM 462 CZ2 TRP A 30 -4.773 -7.591 4.322 1.00 0.00 C ATOM 463 CZ3 TRP A 30 -6.424 -6.371 5.611 1.00 0.00 C ATOM 464 CH2 TRP A 30 -5.893 -7.587 5.158 1.00 0.00 C ATOM 0 H TRP A 30 -5.145 -3.225 1.316 1.00 0.00 H new ATOM 0 HA TRP A 30 -4.392 -0.794 2.841 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.179 -2.198 4.549 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.917 -2.394 4.661 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -2.159 -4.161 2.540 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -2.514 -6.717 2.682 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -6.254 -4.223 5.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.360 -8.525 3.970 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -7.290 -6.371 6.256 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -6.349 -8.520 5.455 1.00 0.00 H new ATOM 475 N CYS A 31 -1.867 -1.400 2.275 1.00 0.00 N ATOM 476 CA CYS A 31 -0.594 -1.467 1.495 1.00 0.00 C ATOM 477 C CYS A 31 -0.001 -2.877 1.563 1.00 0.00 C ATOM 478 O CYS A 31 0.056 -3.484 2.615 1.00 0.00 O ATOM 479 CB CYS A 31 0.344 -0.459 2.164 1.00 0.00 C ATOM 480 SG CYS A 31 0.516 0.998 1.107 1.00 0.00 S ATOM 0 H CYS A 31 -1.808 -0.883 3.152 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.750 -1.238 0.441 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.050 -0.170 3.138 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.320 -0.913 2.337 1.00 0.00 H new ATOM 485 N LYS A 32 0.439 -3.401 0.449 1.00 0.00 N ATOM 486 CA LYS A 32 1.029 -4.772 0.442 1.00 0.00 C ATOM 487 C LYS A 32 2.465 -4.726 -0.086 1.00 0.00 C ATOM 488 O LYS A 32 2.933 -3.703 -0.545 1.00 0.00 O ATOM 489 CB LYS A 32 0.137 -5.582 -0.503 1.00 0.00 C ATOM 490 CG LYS A 32 -0.832 -6.440 0.315 1.00 0.00 C ATOM 491 CD LYS A 32 -0.881 -7.858 -0.263 1.00 0.00 C ATOM 492 CE LYS A 32 -1.459 -7.820 -1.683 1.00 0.00 C ATOM 493 NZ LYS A 32 -1.457 -9.239 -2.141 1.00 0.00 N ATOM 0 H LYS A 32 0.415 -2.937 -0.459 1.00 0.00 H new ATOM 0 HA LYS A 32 1.070 -5.209 1.440 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.419 -4.912 -1.158 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.750 -6.217 -1.143 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.513 -6.473 1.357 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.827 -5.996 0.300 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.120 -8.289 -0.279 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.493 -8.498 0.372 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.467 -7.406 -1.687 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.854 -7.193 -2.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.840 -9.293 -3.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.484 -9.605 -2.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.047 -9.811 -1.503 1.00 0.00 H new ATOM 507 N TYR A 33 3.166 -5.829 -0.028 1.00 0.00 N ATOM 508 CA TYR A 33 4.573 -5.851 -0.533 1.00 0.00 C ATOM 509 C TYR A 33 4.586 -5.854 -2.067 1.00 0.00 C ATOM 510 O TYR A 33 3.594 -6.160 -2.704 1.00 0.00 O ATOM 511 CB TYR A 33 5.194 -7.140 0.033 1.00 0.00 C ATOM 512 CG TYR A 33 4.620 -8.359 -0.663 1.00 0.00 C ATOM 513 CD1 TYR A 33 3.455 -8.965 -0.175 1.00 0.00 C ATOM 514 CD2 TYR A 33 5.260 -8.885 -1.792 1.00 0.00 C ATOM 515 CE1 TYR A 33 2.929 -10.093 -0.817 1.00 0.00 C ATOM 516 CE2 TYR A 33 4.735 -10.013 -2.433 1.00 0.00 C ATOM 517 CZ TYR A 33 3.569 -10.616 -1.946 1.00 0.00 C ATOM 518 OH TYR A 33 3.052 -11.729 -2.578 1.00 0.00 O ATOM 0 H TYR A 33 2.826 -6.715 0.347 1.00 0.00 H new ATOM 0 HA TYR A 33 5.137 -4.972 -0.219 1.00 0.00 H new ATOM 0 HB2 TYR A 33 6.276 -7.116 -0.097 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.003 -7.202 1.104 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.962 -8.562 0.697 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.159 -8.420 -2.168 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.030 -10.559 -0.441 1.00 0.00 H new ATOM 0 HE2 TYR A 33 5.229 -10.418 -3.303 1.00 0.00 H new ATOM 0 HH TYR A 33 3.616 -11.961 -3.345 1.00 0.00 H new ATOM 528 N GLN A 34 5.701 -5.510 -2.663 1.00 0.00 N ATOM 529 CA GLN A 34 5.782 -5.488 -4.155 1.00 0.00 C ATOM 530 C GLN A 34 5.534 -6.892 -4.718 1.00 0.00 C ATOM 531 O GLN A 34 6.355 -7.781 -4.584 1.00 0.00 O ATOM 532 CB GLN A 34 7.202 -5.014 -4.480 1.00 0.00 C ATOM 533 CG GLN A 34 7.209 -4.328 -5.849 1.00 0.00 C ATOM 534 CD GLN A 34 7.909 -5.227 -6.871 1.00 0.00 C ATOM 535 OE1 GLN A 34 7.271 -6.016 -7.539 1.00 0.00 O ATOM 536 NE2 GLN A 34 9.204 -5.142 -7.022 1.00 0.00 N ATOM 0 H GLN A 34 6.559 -5.243 -2.180 1.00 0.00 H new ATOM 0 HA GLN A 34 5.032 -4.832 -4.597 1.00 0.00 H new ATOM 0 HB2 GLN A 34 7.551 -4.323 -3.713 1.00 0.00 H new ATOM 0 HB3 GLN A 34 7.888 -5.861 -4.482 1.00 0.00 H new ATOM 0 HG2 GLN A 34 6.188 -4.123 -6.169 1.00 0.00 H new ATOM 0 HG3 GLN A 34 7.721 -3.368 -5.783 1.00 0.00 H new ATOM 0 HE21 GLN A 34 9.740 -4.480 -6.462 1.00 0.00 H new ATOM 0 HE22 GLN A 34 9.679 -5.738 -7.700 1.00 0.00 H new