USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=6 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 Set 1.1: A 13 ASN : amide:sc= -0.0873 K(o=-0.087,f=-2.2!) USER MOD Set 1.2: A 15 GLN : amide:sc= 0 X(o=-0.087,f=-0.11) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.566 K(o=-0.57,f=-1.2) USER MOD Single : A 12 SER OG : rot 180:sc= 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 180:sc= 0 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 180:sc= 0.0893 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 K(o=0,f=-0.81) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 3.055 8.850 4.968 1.00 0.00 N ATOM 19 CA CYS A 2 2.852 7.643 4.106 1.00 0.00 C ATOM 20 C CYS A 2 2.004 6.593 4.842 1.00 0.00 C ATOM 21 O CYS A 2 1.860 6.634 6.050 1.00 0.00 O ATOM 22 CB CYS A 2 4.260 7.108 3.821 1.00 0.00 C ATOM 23 SG CYS A 2 4.984 6.431 5.336 1.00 0.00 S ATOM 0 HA CYS A 2 2.320 7.882 3.185 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.216 6.336 3.053 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.890 7.908 3.433 1.00 0.00 H new ATOM 28 N LEU A 3 1.436 5.658 4.119 1.00 0.00 N ATOM 29 CA LEU A 3 0.589 4.611 4.770 1.00 0.00 C ATOM 30 C LEU A 3 1.414 3.349 5.041 1.00 0.00 C ATOM 31 O LEU A 3 2.035 2.799 4.151 1.00 0.00 O ATOM 32 CB LEU A 3 -0.533 4.316 3.770 1.00 0.00 C ATOM 33 CG LEU A 3 -1.348 5.588 3.518 1.00 0.00 C ATOM 34 CD1 LEU A 3 -2.141 5.440 2.219 1.00 0.00 C ATOM 35 CD2 LEU A 3 -2.314 5.814 4.683 1.00 0.00 C ATOM 0 H LEU A 3 1.523 5.575 3.106 1.00 0.00 H new ATOM 0 HA LEU A 3 0.197 4.945 5.731 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.112 3.951 2.833 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.180 3.529 4.157 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.673 6.440 3.435 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.720 6.346 2.041 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.453 5.281 1.389 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.816 4.588 2.300 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.894 6.719 4.504 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.988 4.962 4.767 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.749 5.922 5.609 1.00 0.00 H new ATOM 47 N GLU A 4 1.423 2.890 6.268 1.00 0.00 N ATOM 48 CA GLU A 4 2.207 1.663 6.614 1.00 0.00 C ATOM 49 C GLU A 4 1.470 0.400 6.143 1.00 0.00 C ATOM 50 O GLU A 4 0.491 0.473 5.427 1.00 0.00 O ATOM 51 CB GLU A 4 2.320 1.682 8.142 1.00 0.00 C ATOM 52 CG GLU A 4 3.794 1.616 8.546 1.00 0.00 C ATOM 53 CD GLU A 4 4.033 0.385 9.423 1.00 0.00 C ATOM 54 OE1 GLU A 4 4.176 -0.695 8.869 1.00 0.00 O ATOM 55 OE2 GLU A 4 4.070 0.542 10.634 1.00 0.00 O ATOM 0 H GLU A 4 0.920 3.313 7.048 1.00 0.00 H new ATOM 0 HA GLU A 4 3.184 1.652 6.131 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.863 2.588 8.540 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.777 0.838 8.568 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.423 1.569 7.657 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.074 2.520 9.087 1.00 0.00 H new ATOM 62 N ILE A 5 1.940 -0.757 6.542 1.00 0.00 N ATOM 63 CA ILE A 5 1.274 -2.031 6.121 1.00 0.00 C ATOM 64 C ILE A 5 -0.127 -2.137 6.751 1.00 0.00 C ATOM 65 O ILE A 5 -0.393 -1.563 7.792 1.00 0.00 O ATOM 66 CB ILE A 5 2.210 -3.149 6.615 1.00 0.00 C ATOM 67 CG1 ILE A 5 2.018 -4.405 5.744 1.00 0.00 C ATOM 68 CG2 ILE A 5 1.935 -3.470 8.092 1.00 0.00 C ATOM 69 CD1 ILE A 5 0.835 -5.242 6.244 1.00 0.00 C ATOM 0 H ILE A 5 2.757 -0.875 7.142 1.00 0.00 H new ATOM 0 HA ILE A 5 1.122 -2.090 5.043 1.00 0.00 H new ATOM 0 HB ILE A 5 3.243 -2.811 6.530 1.00 0.00 H new ATOM 0 HG12 ILE A 5 1.849 -4.112 4.708 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.927 -5.006 5.761 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.606 -4.262 8.423 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.102 -2.578 8.695 1.00 0.00 H new ATOM 0 HG23 ILE A 5 0.902 -3.798 8.207 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.720 -6.123 5.613 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.019 -5.554 7.272 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.076 -4.645 6.203 1.00 0.00 H new ATOM 81 N PHE A 6 -1.020 -2.861 6.114 1.00 0.00 N ATOM 82 CA PHE A 6 -2.418 -3.018 6.640 1.00 0.00 C ATOM 83 C PHE A 6 -3.097 -1.649 6.798 1.00 0.00 C ATOM 84 O PHE A 6 -3.817 -1.408 7.750 1.00 0.00 O ATOM 85 CB PHE A 6 -2.281 -3.723 7.999 1.00 0.00 C ATOM 86 CG PHE A 6 -2.093 -5.213 7.800 1.00 0.00 C ATOM 87 CD1 PHE A 6 -2.818 -5.896 6.813 1.00 0.00 C ATOM 88 CD2 PHE A 6 -1.190 -5.913 8.611 1.00 0.00 C ATOM 89 CE1 PHE A 6 -2.638 -7.273 6.638 1.00 0.00 C ATOM 90 CE2 PHE A 6 -1.012 -7.289 8.435 1.00 0.00 C ATOM 91 CZ PHE A 6 -1.735 -7.969 7.449 1.00 0.00 C ATOM 0 H PHE A 6 -0.838 -3.356 5.241 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.039 -3.595 5.955 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.432 -3.312 8.546 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.169 -3.539 8.603 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.516 -5.359 6.187 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.631 -5.390 9.373 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.196 -7.798 5.877 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.316 -7.827 9.061 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.596 -9.031 7.314 1.00 0.00 H new ATOM 101 N LYS A 7 -2.881 -0.758 5.863 1.00 0.00 N ATOM 102 CA LYS A 7 -3.517 0.593 5.940 1.00 0.00 C ATOM 103 C LYS A 7 -4.444 0.798 4.738 1.00 0.00 C ATOM 104 O LYS A 7 -4.042 0.621 3.604 1.00 0.00 O ATOM 105 CB LYS A 7 -2.357 1.592 5.901 1.00 0.00 C ATOM 106 CG LYS A 7 -1.777 1.760 7.309 1.00 0.00 C ATOM 107 CD LYS A 7 -1.707 3.249 7.663 1.00 0.00 C ATOM 108 CE LYS A 7 -2.987 3.665 8.396 1.00 0.00 C ATOM 109 NZ LYS A 7 -2.700 3.439 9.843 1.00 0.00 N ATOM 0 H LYS A 7 -2.289 -0.909 5.046 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.120 0.716 6.840 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.584 1.241 5.218 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.704 2.553 5.522 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.397 1.233 8.034 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.782 1.317 7.358 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.837 3.443 8.291 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.585 3.843 6.757 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.231 4.709 8.201 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.840 3.072 8.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.533 3.702 10.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.479 2.435 10.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.888 4.022 10.131 1.00 0.00 H new ATOM 123 N ALA A 8 -5.679 1.166 4.982 1.00 0.00 N ATOM 124 CA ALA A 8 -6.646 1.383 3.858 1.00 0.00 C ATOM 125 C ALA A 8 -6.042 2.327 2.811 1.00 0.00 C ATOM 126 O ALA A 8 -5.751 3.476 3.090 1.00 0.00 O ATOM 127 CB ALA A 8 -7.884 2.013 4.504 1.00 0.00 C ATOM 0 H ALA A 8 -6.061 1.326 5.914 1.00 0.00 H new ATOM 0 HA ALA A 8 -6.889 0.454 3.343 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -8.638 2.201 3.739 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.289 1.333 5.253 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.607 2.954 4.980 1.00 0.00 H new ATOM 133 N CYS A 9 -5.843 1.841 1.611 1.00 0.00 N ATOM 134 CA CYS A 9 -5.247 2.694 0.540 1.00 0.00 C ATOM 135 C CYS A 9 -6.013 2.518 -0.776 1.00 0.00 C ATOM 136 O CYS A 9 -6.713 1.541 -0.974 1.00 0.00 O ATOM 137 CB CYS A 9 -3.809 2.195 0.397 1.00 0.00 C ATOM 138 SG CYS A 9 -2.792 3.495 -0.344 1.00 0.00 S ATOM 0 H CYS A 9 -6.069 0.888 1.327 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.291 3.755 0.786 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.410 1.918 1.373 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.783 1.300 -0.224 1.00 0.00 H new ATOM 143 N ASN A 10 -5.884 3.461 -1.676 1.00 0.00 N ATOM 144 CA ASN A 10 -6.601 3.363 -2.985 1.00 0.00 C ATOM 145 C ASN A 10 -5.607 3.077 -4.120 1.00 0.00 C ATOM 146 O ASN A 10 -4.431 3.369 -4.000 1.00 0.00 O ATOM 147 CB ASN A 10 -7.253 4.737 -3.184 1.00 0.00 C ATOM 148 CG ASN A 10 -8.779 4.596 -3.195 1.00 0.00 C ATOM 149 OD1 ASN A 10 -9.331 3.754 -2.514 1.00 0.00 O ATOM 150 ND2 ASN A 10 -9.490 5.393 -3.946 1.00 0.00 N ATOM 0 H ASN A 10 -5.311 4.297 -1.560 1.00 0.00 H new ATOM 0 HA ASN A 10 -7.332 2.555 -2.992 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -6.948 5.413 -2.385 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -6.913 5.178 -4.121 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -10.506 5.308 -3.960 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -9.029 6.100 -4.518 1.00 0.00 H new ATOM 157 N PRO A 11 -6.119 2.522 -5.196 1.00 0.00 N ATOM 158 CA PRO A 11 -5.266 2.206 -6.372 1.00 0.00 C ATOM 159 C PRO A 11 -4.829 3.499 -7.077 1.00 0.00 C ATOM 160 O PRO A 11 -3.699 3.624 -7.510 1.00 0.00 O ATOM 161 CB PRO A 11 -6.181 1.370 -7.266 1.00 0.00 C ATOM 162 CG PRO A 11 -7.569 1.768 -6.877 1.00 0.00 C ATOM 163 CD PRO A 11 -7.522 2.141 -5.419 1.00 0.00 C ATOM 0 HA PRO A 11 -4.347 1.681 -6.110 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.994 1.571 -8.321 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.018 0.304 -7.111 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.914 2.608 -7.480 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.267 0.948 -7.044 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.200 2.965 -5.195 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.815 1.305 -4.783 1.00 0.00 H new ATOM 171 N SER A 12 -5.715 4.463 -7.181 1.00 0.00 N ATOM 172 CA SER A 12 -5.351 5.754 -7.843 1.00 0.00 C ATOM 173 C SER A 12 -4.456 6.584 -6.916 1.00 0.00 C ATOM 174 O SER A 12 -3.429 7.092 -7.326 1.00 0.00 O ATOM 175 CB SER A 12 -6.681 6.472 -8.085 1.00 0.00 C ATOM 176 OG SER A 12 -6.469 7.571 -8.962 1.00 0.00 O ATOM 0 H SER A 12 -6.673 4.410 -6.836 1.00 0.00 H new ATOM 0 HA SER A 12 -4.800 5.600 -8.771 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.406 5.782 -8.516 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.096 6.821 -7.140 1.00 0.00 H new ATOM 0 HG SER A 12 -7.319 8.032 -9.120 1.00 0.00 H new ATOM 182 N ASN A 13 -4.838 6.718 -5.668 1.00 0.00 N ATOM 183 CA ASN A 13 -4.012 7.508 -4.707 1.00 0.00 C ATOM 184 C ASN A 13 -3.100 6.570 -3.904 1.00 0.00 C ATOM 185 O ASN A 13 -3.327 6.312 -2.736 1.00 0.00 O ATOM 186 CB ASN A 13 -5.022 8.213 -3.792 1.00 0.00 C ATOM 187 CG ASN A 13 -4.327 9.337 -3.011 1.00 0.00 C ATOM 188 OD1 ASN A 13 -3.251 9.774 -3.371 1.00 0.00 O ATOM 189 ND2 ASN A 13 -4.904 9.829 -1.948 1.00 0.00 N ATOM 0 H ASN A 13 -5.688 6.313 -5.275 1.00 0.00 H new ATOM 0 HA ASN A 13 -3.362 8.225 -5.208 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.839 8.623 -4.386 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.461 7.495 -3.099 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.452 10.577 -1.423 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.807 9.465 -1.643 1.00 0.00 H new ATOM 196 N ASP A 14 -2.066 6.063 -4.530 1.00 0.00 N ATOM 197 CA ASP A 14 -1.126 5.147 -3.817 1.00 0.00 C ATOM 198 C ASP A 14 -0.134 5.971 -2.986 1.00 0.00 C ATOM 199 O ASP A 14 0.813 6.531 -3.507 1.00 0.00 O ATOM 200 CB ASP A 14 -0.409 4.366 -4.930 1.00 0.00 C ATOM 201 CG ASP A 14 0.804 3.621 -4.360 1.00 0.00 C ATOM 202 OD1 ASP A 14 0.608 2.580 -3.758 1.00 0.00 O ATOM 203 OD2 ASP A 14 1.909 4.103 -4.541 1.00 0.00 O ATOM 0 H ASP A 14 -1.833 6.245 -5.506 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.633 4.474 -3.126 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.098 3.656 -5.388 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.088 5.050 -5.715 1.00 0.00 H new ATOM 208 N GLN A 15 -0.351 6.051 -1.697 1.00 0.00 N ATOM 209 CA GLN A 15 0.571 6.837 -0.822 1.00 0.00 C ATOM 210 C GLN A 15 1.127 5.938 0.289 1.00 0.00 C ATOM 211 O GLN A 15 1.073 6.268 1.459 1.00 0.00 O ATOM 212 CB GLN A 15 -0.291 7.961 -0.237 1.00 0.00 C ATOM 213 CG GLN A 15 -0.343 9.134 -1.221 1.00 0.00 C ATOM 214 CD GLN A 15 -0.334 10.455 -0.447 1.00 0.00 C ATOM 215 OE1 GLN A 15 0.648 10.797 0.183 1.00 0.00 O ATOM 216 NE2 GLN A 15 -1.393 11.220 -0.467 1.00 0.00 N ATOM 0 H GLN A 15 -1.129 5.604 -1.212 1.00 0.00 H new ATOM 0 HA GLN A 15 1.427 7.234 -1.368 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.298 7.595 -0.039 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.122 8.291 0.716 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.510 9.092 -1.898 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.241 9.067 -1.835 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.218 10.935 -0.995 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.395 12.102 0.045 1.00 0.00 H new ATOM 225 N CYS A 16 1.661 4.800 -0.077 1.00 0.00 N ATOM 226 CA CYS A 16 2.227 3.863 0.941 1.00 0.00 C ATOM 227 C CYS A 16 3.653 4.283 1.322 1.00 0.00 C ATOM 228 O CYS A 16 4.284 5.066 0.634 1.00 0.00 O ATOM 229 CB CYS A 16 2.234 2.494 0.256 1.00 0.00 C ATOM 230 SG CYS A 16 1.962 1.202 1.492 1.00 0.00 S ATOM 0 H CYS A 16 1.730 4.478 -1.042 1.00 0.00 H new ATOM 0 HA CYS A 16 1.646 3.856 1.863 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.456 2.453 -0.506 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.186 2.333 -0.251 1.00 0.00 H new ATOM 235 N CYS A 17 4.163 3.768 2.415 1.00 0.00 N ATOM 236 CA CYS A 17 5.549 4.134 2.846 1.00 0.00 C ATOM 237 C CYS A 17 6.581 3.416 1.968 1.00 0.00 C ATOM 238 O CYS A 17 6.608 2.202 1.893 1.00 0.00 O ATOM 239 CB CYS A 17 5.668 3.665 4.301 1.00 0.00 C ATOM 240 SG CYS A 17 4.422 4.491 5.323 1.00 0.00 S ATOM 0 H CYS A 17 3.680 3.110 3.027 1.00 0.00 H new ATOM 0 HA CYS A 17 5.733 5.204 2.753 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.536 2.584 4.355 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.666 3.884 4.682 1.00 0.00 H new ATOM 245 N LYS A 18 7.428 4.163 1.304 1.00 0.00 N ATOM 246 CA LYS A 18 8.466 3.533 0.426 1.00 0.00 C ATOM 247 C LYS A 18 9.658 3.028 1.258 1.00 0.00 C ATOM 248 O LYS A 18 10.466 2.255 0.779 1.00 0.00 O ATOM 249 CB LYS A 18 8.917 4.644 -0.527 1.00 0.00 C ATOM 250 CG LYS A 18 8.255 4.453 -1.895 1.00 0.00 C ATOM 251 CD LYS A 18 7.703 5.793 -2.389 1.00 0.00 C ATOM 252 CE LYS A 18 6.192 5.674 -2.617 1.00 0.00 C ATOM 253 NZ LYS A 18 5.695 7.078 -2.681 1.00 0.00 N ATOM 0 H LYS A 18 7.447 5.182 1.331 1.00 0.00 H new ATOM 0 HA LYS A 18 8.068 2.669 -0.107 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.651 5.618 -0.117 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.002 4.628 -0.632 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.979 4.061 -2.609 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.450 3.721 -1.822 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.910 6.575 -1.658 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.199 6.083 -3.315 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.974 5.137 -3.540 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.714 5.123 -1.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.667 7.075 -2.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.909 7.563 -1.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.162 7.576 -3.466 1.00 0.00 H new ATOM 267 N SER A 19 9.776 3.459 2.494 1.00 0.00 N ATOM 268 CA SER A 19 10.919 3.004 3.348 1.00 0.00 C ATOM 269 C SER A 19 10.764 1.521 3.719 1.00 0.00 C ATOM 270 O SER A 19 11.734 0.791 3.790 1.00 0.00 O ATOM 271 CB SER A 19 10.855 3.877 4.604 1.00 0.00 C ATOM 272 OG SER A 19 12.174 4.227 5.001 1.00 0.00 O ATOM 0 H SER A 19 9.130 4.106 2.946 1.00 0.00 H new ATOM 0 HA SER A 19 11.873 3.100 2.830 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.272 4.776 4.406 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.351 3.341 5.408 1.00 0.00 H new ATOM 0 HG SER A 19 12.136 4.787 5.804 1.00 0.00 H new ATOM 278 N SER A 20 9.553 1.075 3.958 1.00 0.00 N ATOM 279 CA SER A 20 9.338 -0.359 4.330 1.00 0.00 C ATOM 280 C SER A 20 8.897 -1.190 3.112 1.00 0.00 C ATOM 281 O SER A 20 8.396 -2.290 3.261 1.00 0.00 O ATOM 282 CB SER A 20 8.235 -0.330 5.390 1.00 0.00 C ATOM 283 OG SER A 20 8.772 -0.752 6.637 1.00 0.00 O ATOM 0 H SER A 20 8.706 1.641 3.911 1.00 0.00 H new ATOM 0 HA SER A 20 10.254 -0.822 4.698 1.00 0.00 H new ATOM 0 HB2 SER A 20 7.826 0.677 5.479 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.414 -0.983 5.095 1.00 0.00 H new ATOM 0 HG SER A 20 8.069 -0.733 7.319 1.00 0.00 H new ATOM 289 N LYS A 21 9.087 -0.680 1.912 1.00 0.00 N ATOM 290 CA LYS A 21 8.689 -1.440 0.685 1.00 0.00 C ATOM 291 C LYS A 21 7.219 -1.878 0.772 1.00 0.00 C ATOM 292 O LYS A 21 6.913 -3.050 0.881 1.00 0.00 O ATOM 293 CB LYS A 21 9.626 -2.654 0.647 1.00 0.00 C ATOM 294 CG LYS A 21 10.128 -2.870 -0.782 1.00 0.00 C ATOM 295 CD LYS A 21 11.377 -2.017 -1.016 1.00 0.00 C ATOM 296 CE LYS A 21 12.006 -2.385 -2.362 1.00 0.00 C ATOM 297 NZ LYS A 21 13.178 -1.475 -2.506 1.00 0.00 N ATOM 0 H LYS A 21 9.503 0.234 1.734 1.00 0.00 H new ATOM 0 HA LYS A 21 8.774 -0.836 -0.219 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.469 -2.497 1.320 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.101 -3.543 0.997 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.358 -3.923 -0.943 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.351 -2.600 -1.497 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.115 -0.959 -1.003 1.00 0.00 H new ATOM 0 HD3 LYS A 21 12.095 -2.177 -0.212 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.314 -3.430 -2.380 1.00 0.00 H new ATOM 0 HE3 LYS A 21 11.298 -2.247 -3.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 13.660 -1.669 -3.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 12.854 -0.487 -2.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 13.839 -1.633 -1.719 1.00 0.00 H new ATOM 311 N LEU A 22 6.311 -0.937 0.726 1.00 0.00 N ATOM 312 CA LEU A 22 4.860 -1.285 0.805 1.00 0.00 C ATOM 313 C LEU A 22 4.117 -0.722 -0.415 1.00 0.00 C ATOM 314 O LEU A 22 4.501 0.291 -0.970 1.00 0.00 O ATOM 315 CB LEU A 22 4.359 -0.623 2.092 1.00 0.00 C ATOM 316 CG LEU A 22 4.971 -1.317 3.313 1.00 0.00 C ATOM 317 CD1 LEU A 22 4.924 -0.369 4.514 1.00 0.00 C ATOM 318 CD2 LEU A 22 4.175 -2.584 3.636 1.00 0.00 C ATOM 0 H LEU A 22 6.512 0.059 0.637 1.00 0.00 H new ATOM 0 HA LEU A 22 4.693 -2.362 0.812 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.625 0.434 2.094 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.271 -0.679 2.139 1.00 0.00 H new ATOM 0 HG LEU A 22 6.006 -1.583 3.097 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.359 -0.862 5.384 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.491 0.534 4.287 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.889 -0.104 4.728 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.612 -3.076 4.505 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.140 -2.318 3.851 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.206 -3.261 2.782 1.00 0.00 H new ATOM 330 N VAL A 23 3.059 -1.372 -0.834 1.00 0.00 N ATOM 331 CA VAL A 23 2.290 -0.878 -2.021 1.00 0.00 C ATOM 332 C VAL A 23 0.780 -0.944 -1.750 1.00 0.00 C ATOM 333 O VAL A 23 0.303 -1.824 -1.057 1.00 0.00 O ATOM 334 CB VAL A 23 2.669 -1.812 -3.182 1.00 0.00 C ATOM 335 CG1 VAL A 23 4.163 -1.678 -3.490 1.00 0.00 C ATOM 336 CG2 VAL A 23 2.356 -3.270 -2.812 1.00 0.00 C ATOM 0 H VAL A 23 2.694 -2.223 -0.406 1.00 0.00 H new ATOM 0 HA VAL A 23 2.527 0.161 -2.248 1.00 0.00 H new ATOM 0 HB VAL A 23 2.088 -1.531 -4.061 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.426 -2.342 -4.313 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.386 -0.648 -3.769 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.742 -1.948 -2.607 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.628 -3.922 -3.642 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.926 -3.551 -1.927 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.291 -3.372 -2.605 1.00 0.00 H new ATOM 346 N CYS A 24 0.027 -0.022 -2.297 1.00 0.00 N ATOM 347 CA CYS A 24 -1.454 -0.031 -2.080 1.00 0.00 C ATOM 348 C CYS A 24 -2.124 -0.992 -3.069 1.00 0.00 C ATOM 349 O CYS A 24 -2.258 -0.692 -4.241 1.00 0.00 O ATOM 350 CB CYS A 24 -1.911 1.407 -2.338 1.00 0.00 C ATOM 351 SG CYS A 24 -1.198 2.506 -1.090 1.00 0.00 S ATOM 0 H CYS A 24 0.373 0.737 -2.884 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.720 -0.364 -1.077 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.603 1.724 -3.334 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.999 1.464 -2.308 1.00 0.00 H new ATOM 356 N SER A 25 -2.541 -2.145 -2.608 1.00 0.00 N ATOM 357 CA SER A 25 -3.200 -3.128 -3.525 1.00 0.00 C ATOM 358 C SER A 25 -4.719 -3.127 -3.311 1.00 0.00 C ATOM 359 O SER A 25 -5.195 -3.213 -2.195 1.00 0.00 O ATOM 360 CB SER A 25 -2.608 -4.490 -3.150 1.00 0.00 C ATOM 361 OG SER A 25 -1.714 -4.911 -4.172 1.00 0.00 O ATOM 0 H SER A 25 -2.454 -2.449 -1.638 1.00 0.00 H new ATOM 0 HA SER A 25 -3.028 -2.884 -4.573 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.083 -4.421 -2.197 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.405 -5.223 -3.023 1.00 0.00 H new ATOM 0 HG SER A 25 -1.332 -5.782 -3.934 1.00 0.00 H new ATOM 367 N ARG A 26 -5.481 -3.038 -4.377 1.00 0.00 N ATOM 368 CA ARG A 26 -6.974 -3.041 -4.238 1.00 0.00 C ATOM 369 C ARG A 26 -7.478 -4.447 -3.869 1.00 0.00 C ATOM 370 O ARG A 26 -8.538 -4.596 -3.289 1.00 0.00 O ATOM 371 CB ARG A 26 -7.525 -2.590 -5.601 1.00 0.00 C ATOM 372 CG ARG A 26 -7.184 -3.616 -6.688 1.00 0.00 C ATOM 373 CD ARG A 26 -8.004 -3.315 -7.947 1.00 0.00 C ATOM 374 NE ARG A 26 -7.002 -3.156 -9.038 1.00 0.00 N ATOM 375 CZ ARG A 26 -6.866 -4.090 -9.941 1.00 0.00 C ATOM 376 NH1 ARG A 26 -6.179 -5.169 -9.666 1.00 0.00 N ATOM 377 NH2 ARG A 26 -7.417 -3.946 -11.118 1.00 0.00 N ATOM 0 H ARG A 26 -5.135 -2.964 -5.334 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.308 -2.375 -3.442 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.606 -2.464 -5.539 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.106 -1.619 -5.865 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.119 -3.579 -6.917 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.399 -4.624 -6.333 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.700 -4.125 -8.167 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.598 -2.409 -7.823 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.422 -2.318 -9.080 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.750 -5.280 -8.747 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.072 -5.899 -10.370 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.953 -3.105 -11.331 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -7.311 -4.675 -11.823 1.00 0.00 H new ATOM 391 N LYS A 27 -6.719 -5.474 -4.184 1.00 0.00 N ATOM 392 CA LYS A 27 -7.145 -6.867 -3.835 1.00 0.00 C ATOM 393 C LYS A 27 -7.215 -7.016 -2.309 1.00 0.00 C ATOM 394 O LYS A 27 -8.204 -7.473 -1.768 1.00 0.00 O ATOM 395 CB LYS A 27 -6.058 -7.778 -4.420 1.00 0.00 C ATOM 396 CG LYS A 27 -6.342 -9.237 -4.048 1.00 0.00 C ATOM 397 CD LYS A 27 -7.434 -9.799 -4.960 1.00 0.00 C ATOM 398 CE LYS A 27 -7.497 -11.320 -4.802 1.00 0.00 C ATOM 399 NZ LYS A 27 -8.354 -11.794 -5.927 1.00 0.00 N ATOM 0 H LYS A 27 -5.824 -5.405 -4.668 1.00 0.00 H new ATOM 0 HA LYS A 27 -8.130 -7.116 -4.230 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.026 -7.670 -5.504 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.080 -7.481 -4.041 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.433 -9.831 -4.145 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.656 -9.302 -3.006 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.397 -9.356 -4.707 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.226 -9.539 -5.998 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.502 -11.763 -4.851 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.923 -11.599 -3.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.443 -12.829 -5.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.297 -11.362 -5.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.921 -11.521 -6.832 1.00 0.00 H new ATOM 413 N THR A 28 -6.175 -6.617 -1.618 1.00 0.00 N ATOM 414 CA THR A 28 -6.178 -6.714 -0.124 1.00 0.00 C ATOM 415 C THR A 28 -6.910 -5.511 0.492 1.00 0.00 C ATOM 416 O THR A 28 -7.245 -5.523 1.659 1.00 0.00 O ATOM 417 CB THR A 28 -4.702 -6.709 0.295 1.00 0.00 C ATOM 418 OG1 THR A 28 -3.974 -5.787 -0.506 1.00 0.00 O ATOM 419 CG2 THR A 28 -4.115 -8.109 0.124 1.00 0.00 C ATOM 0 H THR A 28 -5.324 -6.228 -2.024 1.00 0.00 H new ATOM 0 HA THR A 28 -6.693 -7.612 0.218 1.00 0.00 H new ATOM 0 HB THR A 28 -4.630 -6.410 1.341 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.033 -5.788 -0.232 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.067 -8.103 0.422 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.666 -8.813 0.748 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.193 -8.411 -0.920 1.00 0.00 H new ATOM 427 N ARG A 29 -7.153 -4.475 -0.289 1.00 0.00 N ATOM 428 CA ARG A 29 -7.860 -3.253 0.225 1.00 0.00 C ATOM 429 C ARG A 29 -6.963 -2.444 1.178 1.00 0.00 C ATOM 430 O ARG A 29 -7.426 -1.534 1.842 1.00 0.00 O ATOM 431 CB ARG A 29 -9.109 -3.764 0.955 1.00 0.00 C ATOM 432 CG ARG A 29 -10.284 -2.818 0.690 1.00 0.00 C ATOM 433 CD ARG A 29 -11.603 -3.557 0.937 1.00 0.00 C ATOM 434 NE ARG A 29 -12.478 -3.175 -0.207 1.00 0.00 N ATOM 435 CZ ARG A 29 -13.011 -4.100 -0.961 1.00 0.00 C ATOM 436 NH1 ARG A 29 -12.321 -4.620 -1.943 1.00 0.00 N ATOM 437 NH2 ARG A 29 -14.233 -4.503 -0.734 1.00 0.00 N ATOM 0 H ARG A 29 -6.887 -4.427 -1.272 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.120 -2.580 -0.592 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.355 -4.770 0.615 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.916 -3.828 2.026 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.216 -1.946 1.341 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -10.246 -2.453 -0.336 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -11.450 -4.636 0.974 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -12.047 -3.265 1.889 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.661 -2.191 -0.402 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -11.368 -4.304 -2.120 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.736 -5.342 -2.532 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -14.770 -4.096 0.031 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -14.649 -5.225 -1.322 1.00 0.00 H new ATOM 451 N TRP A 30 -5.685 -2.748 1.243 1.00 0.00 N ATOM 452 CA TRP A 30 -4.773 -1.973 2.143 1.00 0.00 C ATOM 453 C TRP A 30 -3.321 -2.058 1.651 1.00 0.00 C ATOM 454 O TRP A 30 -3.024 -2.702 0.661 1.00 0.00 O ATOM 455 CB TRP A 30 -4.917 -2.596 3.546 1.00 0.00 C ATOM 456 CG TRP A 30 -4.595 -4.063 3.529 1.00 0.00 C ATOM 457 CD1 TRP A 30 -3.431 -4.611 3.104 1.00 0.00 C ATOM 458 CD2 TRP A 30 -5.429 -5.175 3.971 1.00 0.00 C ATOM 459 NE1 TRP A 30 -3.504 -5.984 3.243 1.00 0.00 N ATOM 460 CE2 TRP A 30 -4.717 -6.381 3.773 1.00 0.00 C ATOM 461 CE3 TRP A 30 -6.725 -5.252 4.510 1.00 0.00 C ATOM 462 CZ2 TRP A 30 -5.268 -7.619 4.103 1.00 0.00 C ATOM 463 CZ3 TRP A 30 -7.283 -6.496 4.845 1.00 0.00 C ATOM 464 CH2 TRP A 30 -6.557 -7.677 4.640 1.00 0.00 C ATOM 0 H TRP A 30 -5.238 -3.496 0.713 1.00 0.00 H new ATOM 0 HA TRP A 30 -5.036 -0.915 2.155 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.253 -2.084 4.243 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -5.934 -2.449 3.908 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -2.583 -4.063 2.719 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -2.754 -6.626 2.986 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -7.295 -4.348 4.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.703 -8.526 3.945 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -8.278 -6.543 5.263 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -6.993 -8.631 4.897 1.00 0.00 H new ATOM 475 N CYS A 31 -2.420 -1.406 2.342 1.00 0.00 N ATOM 476 CA CYS A 31 -0.981 -1.433 1.938 1.00 0.00 C ATOM 477 C CYS A 31 -0.354 -2.788 2.277 1.00 0.00 C ATOM 478 O CYS A 31 -0.429 -3.254 3.398 1.00 0.00 O ATOM 479 CB CYS A 31 -0.316 -0.323 2.753 1.00 0.00 C ATOM 480 SG CYS A 31 -0.044 1.122 1.700 1.00 0.00 S ATOM 0 H CYS A 31 -2.621 -0.852 3.175 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.857 -1.285 0.865 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.945 -0.054 3.602 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.633 -0.674 3.158 1.00 0.00 H new ATOM 485 N LYS A 32 0.267 -3.421 1.315 1.00 0.00 N ATOM 486 CA LYS A 32 0.905 -4.746 1.574 1.00 0.00 C ATOM 487 C LYS A 32 2.392 -4.699 1.215 1.00 0.00 C ATOM 488 O LYS A 32 2.793 -4.031 0.280 1.00 0.00 O ATOM 489 CB LYS A 32 0.165 -5.727 0.663 1.00 0.00 C ATOM 490 CG LYS A 32 0.533 -7.160 1.050 1.00 0.00 C ATOM 491 CD LYS A 32 -0.167 -8.140 0.108 1.00 0.00 C ATOM 492 CE LYS A 32 -0.152 -9.542 0.725 1.00 0.00 C ATOM 493 NZ LYS A 32 -0.361 -10.474 -0.421 1.00 0.00 N ATOM 0 H LYS A 32 0.360 -3.076 0.359 1.00 0.00 H new ATOM 0 HA LYS A 32 0.842 -5.035 2.623 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.911 -5.580 0.751 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.428 -5.541 -0.378 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.613 -7.296 0.996 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.238 -7.357 2.081 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.194 -7.820 -0.069 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.334 -8.152 -0.860 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.795 -9.741 1.227 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.939 -9.653 1.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.363 -11.455 -0.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.273 -10.266 -0.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.406 -10.352 -1.112 1.00 0.00 H new ATOM 507 N TYR A 33 3.210 -5.408 1.953 1.00 0.00 N ATOM 508 CA TYR A 33 4.680 -5.417 1.662 1.00 0.00 C ATOM 509 C TYR A 33 4.937 -5.892 0.223 1.00 0.00 C ATOM 510 O TYR A 33 4.194 -6.690 -0.320 1.00 0.00 O ATOM 511 CB TYR A 33 5.301 -6.394 2.677 1.00 0.00 C ATOM 512 CG TYR A 33 4.775 -7.798 2.449 1.00 0.00 C ATOM 513 CD1 TYR A 33 5.387 -8.631 1.503 1.00 0.00 C ATOM 514 CD2 TYR A 33 3.675 -8.262 3.181 1.00 0.00 C ATOM 515 CE1 TYR A 33 4.897 -9.924 1.288 1.00 0.00 C ATOM 516 CE2 TYR A 33 3.186 -9.555 2.966 1.00 0.00 C ATOM 517 CZ TYR A 33 3.798 -10.386 2.020 1.00 0.00 C ATOM 518 OH TYR A 33 3.315 -11.660 1.809 1.00 0.00 O ATOM 0 H TYR A 33 2.924 -5.982 2.746 1.00 0.00 H new ATOM 0 HA TYR A 33 5.116 -4.422 1.750 1.00 0.00 H new ATOM 0 HB2 TYR A 33 6.387 -6.386 2.582 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.067 -6.072 3.692 1.00 0.00 H new ATOM 0 HD1 TYR A 33 6.237 -8.275 0.940 1.00 0.00 H new ATOM 0 HD2 TYR A 33 3.204 -7.621 3.912 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.367 -10.565 0.557 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.337 -9.912 3.530 1.00 0.00 H new ATOM 0 HH TYR A 33 2.550 -11.822 2.400 1.00 0.00 H new ATOM 528 N GLN A 34 5.983 -5.405 -0.393 1.00 0.00 N ATOM 529 CA GLN A 34 6.293 -5.824 -1.793 1.00 0.00 C ATOM 530 C GLN A 34 6.983 -7.192 -1.798 1.00 0.00 C ATOM 531 O GLN A 34 7.829 -7.474 -0.968 1.00 0.00 O ATOM 532 CB GLN A 34 7.236 -4.748 -2.336 1.00 0.00 C ATOM 533 CG GLN A 34 7.562 -5.045 -3.804 1.00 0.00 C ATOM 534 CD GLN A 34 9.060 -5.328 -3.951 1.00 0.00 C ATOM 535 OE1 GLN A 34 9.523 -6.399 -3.612 1.00 0.00 O ATOM 536 NE2 GLN A 34 9.841 -4.409 -4.450 1.00 0.00 N ATOM 0 H GLN A 34 6.636 -4.735 0.013 1.00 0.00 H new ATOM 0 HA GLN A 34 5.393 -5.919 -2.400 1.00 0.00 H new ATOM 0 HB2 GLN A 34 6.773 -3.765 -2.247 1.00 0.00 H new ATOM 0 HB3 GLN A 34 8.153 -4.722 -1.747 1.00 0.00 H new ATOM 0 HG2 GLN A 34 6.984 -5.902 -4.149 1.00 0.00 H new ATOM 0 HG3 GLN A 34 7.279 -4.198 -4.428 1.00 0.00 H new ATOM 0 HE21 GLN A 34 9.453 -3.510 -4.735 1.00 0.00 H new ATOM 0 HE22 GLN A 34 10.839 -4.590 -4.555 1.00 0.00 H new