USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 274 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0156) USER MOD Single : A 10 ASN : amide:sc= -0.414 K(o=-0.41,f=-7.3!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.108 K(o=-0.11,f=-1.7!) USER MOD Single : A 15 GLN : amide:sc= 0.533 K(o=0.53,f=-0.11) USER MOD Single : A 18 LYS NZ :NH3+ 168:sc=-0.00394 (180deg=-0.117) 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 108:sc= -0.201 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.015 -0.862 0.110 1.00 42.14 N ATOM 2 CA GLY A 1 2.038 -0.158 -1.159 1.00 12.50 C ATOM 3 C GLY A 1 1.351 -0.933 -2.265 1.00 75.22 C ATOM 4 O GLY A 1 0.179 -0.698 -2.564 1.00 3.24 O ATOM 0 H1 GLY A 1 2.497 -0.290 0.833 1.00 42.14 H new ATOM 0 H2 GLY A 1 1.029 -1.025 0.399 1.00 42.14 H new ATOM 0 H3 GLY A 1 2.502 -1.775 0.009 1.00 42.14 H new ATOM 0 HA2 GLY A 1 1.552 0.811 -1.042 1.00 12.50 H new ATOM 0 HA3 GLY A 1 3.072 0.037 -1.444 1.00 12.50 H new ATOM 8 N CYS A 2 2.080 -1.860 -2.877 1.00 30.10 N ATOM 9 CA CYS A 2 1.535 -2.672 -3.958 1.00 62.13 C ATOM 10 C CYS A 2 2.083 -4.095 -3.899 1.00 61.12 C ATOM 11 O CYS A 2 3.052 -4.370 -3.190 1.00 32.41 O ATOM 12 CB CYS A 2 1.865 -2.043 -5.313 1.00 44.41 C ATOM 13 SG CYS A 2 3.644 -1.757 -5.586 1.00 53.34 S ATOM 0 H CYS A 2 3.051 -2.068 -2.642 1.00 30.10 H new ATOM 0 HA CYS A 2 0.452 -2.713 -3.838 1.00 62.13 H new ATOM 0 HB2 CYS A 2 1.486 -2.690 -6.104 1.00 44.41 H new ATOM 0 HB3 CYS A 2 1.338 -1.093 -5.399 1.00 44.41 H new ATOM 18 N LEU A 3 1.457 -4.996 -4.649 1.00 1.51 N ATOM 19 CA LEU A 3 1.881 -6.391 -4.683 1.00 4.11 C ATOM 20 C LEU A 3 2.891 -6.626 -5.802 1.00 52.00 C ATOM 21 O LEU A 3 2.649 -6.270 -6.955 1.00 24.04 O ATOM 22 CB LEU A 3 0.672 -7.308 -4.871 1.00 55.10 C ATOM 23 CG LEU A 3 -0.502 -7.075 -3.919 1.00 2.14 C ATOM 24 CD1 LEU A 3 -1.793 -7.603 -4.524 1.00 13.25 C ATOM 25 CD2 LEU A 3 -0.234 -7.731 -2.572 1.00 31.10 C ATOM 0 H LEU A 3 0.654 -4.785 -5.242 1.00 1.51 H new ATOM 0 HA LEU A 3 2.360 -6.623 -3.732 1.00 4.11 H new ATOM 0 HB2 LEU A 3 0.312 -7.196 -5.894 1.00 55.10 H new ATOM 0 HB3 LEU A 3 1.004 -8.340 -4.761 1.00 55.10 H new ATOM 0 HG LEU A 3 -0.611 -6.002 -3.763 1.00 2.14 H new ATOM 0 HD11 LEU A 3 -2.617 -7.428 -3.832 1.00 13.25 H new ATOM 0 HD12 LEU A 3 -1.992 -7.087 -5.463 1.00 13.25 H new ATOM 0 HD13 LEU A 3 -1.697 -8.673 -4.711 1.00 13.25 H new ATOM 0 HD21 LEU A 3 -1.080 -7.555 -1.907 1.00 31.10 H new ATOM 0 HD22 LEU A 3 -0.098 -8.804 -2.710 1.00 31.10 H new ATOM 0 HD23 LEU A 3 0.668 -7.305 -2.133 1.00 31.10 H new ATOM 37 N GLY A 4 4.023 -7.230 -5.454 1.00 31.32 N ATOM 38 CA GLY A 4 5.051 -7.505 -6.440 1.00 42.34 C ATOM 39 C GLY A 4 4.561 -8.412 -7.551 1.00 64.42 C ATOM 40 O GLY A 4 3.362 -8.665 -7.672 1.00 42.52 O ATOM 0 H GLY A 4 4.246 -7.534 -4.506 1.00 31.32 H new ATOM 0 HA2 GLY A 4 5.399 -6.565 -6.869 1.00 42.34 H new ATOM 0 HA3 GLY A 4 5.907 -7.967 -5.949 1.00 42.34 H new ATOM 44 N ILE A 5 5.490 -8.903 -8.365 1.00 22.11 N ATOM 45 CA ILE A 5 5.146 -9.787 -9.471 1.00 72.14 C ATOM 46 C ILE A 5 5.000 -11.229 -8.998 1.00 34.31 C ATOM 47 O ILE A 5 5.688 -11.664 -8.074 1.00 41.43 O ATOM 48 CB ILE A 5 6.205 -9.730 -10.588 1.00 72.21 C ATOM 49 CG1 ILE A 5 5.773 -10.594 -11.775 1.00 50.21 C ATOM 50 CG2 ILE A 5 7.557 -10.185 -10.059 1.00 50.04 C ATOM 51 CD1 ILE A 5 6.694 -10.483 -12.970 1.00 10.31 C ATOM 0 H ILE A 5 6.487 -8.703 -8.279 1.00 22.11 H new ATOM 0 HA ILE A 5 4.192 -9.439 -9.867 1.00 72.14 H new ATOM 0 HB ILE A 5 6.298 -8.699 -10.928 1.00 72.21 H new ATOM 0 HG12 ILE A 5 5.727 -11.636 -11.458 1.00 50.21 H new ATOM 0 HG13 ILE A 5 4.765 -10.307 -12.075 1.00 50.21 H new ATOM 0 HG21 ILE A 5 8.295 -10.139 -10.860 1.00 50.04 H new ATOM 0 HG22 ILE A 5 7.867 -9.533 -9.242 1.00 50.04 H new ATOM 0 HG23 ILE A 5 7.479 -11.210 -9.695 1.00 50.04 H new ATOM 0 HD11 ILE A 5 6.327 -11.122 -13.773 1.00 10.31 H new ATOM 0 HD12 ILE A 5 6.722 -9.449 -13.313 1.00 10.31 H new ATOM 0 HD13 ILE A 5 7.698 -10.798 -12.686 1.00 10.31 H new ATOM 63 N PHE A 6 4.099 -11.968 -9.638 1.00 63.00 N ATOM 64 CA PHE A 6 3.863 -13.363 -9.283 1.00 51.42 C ATOM 65 C PHE A 6 3.471 -13.491 -7.814 1.00 73.01 C ATOM 66 O PHE A 6 3.927 -14.396 -7.114 1.00 55.34 O ATOM 67 CB PHE A 6 5.111 -14.201 -9.565 1.00 23.24 C ATOM 68 CG PHE A 6 5.312 -14.507 -11.021 1.00 71.34 C ATOM 69 CD1 PHE A 6 4.335 -15.172 -11.744 1.00 74.12 C ATOM 70 CD2 PHE A 6 6.478 -14.131 -11.668 1.00 2.43 C ATOM 71 CE1 PHE A 6 4.516 -15.455 -13.085 1.00 71.00 C ATOM 72 CE2 PHE A 6 6.665 -14.410 -13.008 1.00 71.32 C ATOM 73 CZ PHE A 6 5.683 -15.074 -13.717 1.00 62.44 C ATOM 0 H PHE A 6 3.521 -11.624 -10.405 1.00 63.00 H new ATOM 0 HA PHE A 6 3.040 -13.734 -9.894 1.00 51.42 H new ATOM 0 HB2 PHE A 6 5.987 -13.672 -9.189 1.00 23.24 H new ATOM 0 HB3 PHE A 6 5.043 -15.137 -9.011 1.00 23.24 H new ATOM 0 HD1 PHE A 6 3.421 -15.473 -11.254 1.00 74.12 H new ATOM 0 HD2 PHE A 6 7.250 -13.613 -11.118 1.00 2.43 H new ATOM 0 HE1 PHE A 6 3.746 -15.973 -13.637 1.00 71.00 H new ATOM 0 HE2 PHE A 6 7.578 -14.109 -13.501 1.00 71.32 H new ATOM 0 HZ PHE A 6 5.828 -15.295 -14.764 1.00 62.44 H new ATOM 83 N LYS A 7 2.622 -12.578 -7.353 1.00 23.54 N ATOM 84 CA LYS A 7 2.167 -12.588 -5.968 1.00 13.14 C ATOM 85 C LYS A 7 0.662 -12.829 -5.891 1.00 44.33 C ATOM 86 O LYS A 7 -0.121 -12.127 -6.531 1.00 31.44 O ATOM 87 CB LYS A 7 2.517 -11.264 -5.285 1.00 1.12 C ATOM 88 CG LYS A 7 3.962 -11.181 -4.824 1.00 0.01 C ATOM 89 CD LYS A 7 4.215 -12.071 -3.619 1.00 12.04 C ATOM 90 CE LYS A 7 3.873 -11.359 -2.319 1.00 32.13 C ATOM 91 NZ LYS A 7 4.924 -10.379 -1.930 1.00 2.21 N ATOM 0 H LYS A 7 2.236 -11.822 -7.918 1.00 23.54 H new ATOM 0 HA LYS A 7 2.675 -13.402 -5.451 1.00 13.14 H new ATOM 0 HB2 LYS A 7 2.317 -10.445 -5.975 1.00 1.12 H new ATOM 0 HB3 LYS A 7 1.862 -11.124 -4.425 1.00 1.12 H new ATOM 0 HG2 LYS A 7 4.622 -11.475 -5.640 1.00 0.01 H new ATOM 0 HG3 LYS A 7 4.206 -10.149 -4.573 1.00 0.01 H new ATOM 0 HD2 LYS A 7 3.619 -12.980 -3.705 1.00 12.04 H new ATOM 0 HD3 LYS A 7 5.261 -12.376 -3.604 1.00 12.04 H new ATOM 0 HE2 LYS A 7 2.919 -10.844 -2.427 1.00 32.13 H new ATOM 0 HE3 LYS A 7 3.750 -12.094 -1.524 1.00 32.13 H new ATOM 0 HZ1 LYS A 7 4.723 -10.015 -0.977 1.00 2.21 H new ATOM 0 HZ2 LYS A 7 5.853 -10.846 -1.934 1.00 2.21 H new ATOM 0 HZ3 LYS A 7 4.931 -9.590 -2.608 1.00 2.21 H new ATOM 105 N ALA A 8 0.266 -13.824 -5.104 1.00 41.34 N ATOM 106 CA ALA A 8 -1.144 -14.154 -4.942 1.00 72.11 C ATOM 107 C ALA A 8 -1.962 -12.915 -4.593 1.00 3.00 C ATOM 108 O ALA A 8 -1.478 -12.011 -3.911 1.00 45.03 O ATOM 109 CB ALA A 8 -1.317 -15.221 -3.871 1.00 65.35 C ATOM 0 H ALA A 8 0.902 -14.415 -4.569 1.00 41.34 H new ATOM 0 HA ALA A 8 -1.511 -14.544 -5.891 1.00 72.11 H new ATOM 0 HB1 ALA A 8 -2.375 -15.458 -3.761 1.00 65.35 H new ATOM 0 HB2 ALA A 8 -0.773 -16.120 -4.161 1.00 65.35 H new ATOM 0 HB3 ALA A 8 -0.927 -14.851 -2.923 1.00 65.35 H new ATOM 115 N CYS A 9 -3.203 -12.879 -5.065 1.00 13.22 N ATOM 116 CA CYS A 9 -4.088 -11.750 -4.804 1.00 34.11 C ATOM 117 C CYS A 9 -5.476 -12.000 -5.388 1.00 62.41 C ATOM 118 O CYS A 9 -5.744 -13.066 -5.942 1.00 12.41 O ATOM 119 CB CYS A 9 -3.499 -10.466 -5.392 1.00 74.52 C ATOM 120 SG CYS A 9 -2.902 -10.639 -7.105 1.00 31.05 S ATOM 0 H CYS A 9 -3.619 -13.619 -5.631 1.00 13.22 H new ATOM 0 HA CYS A 9 -4.182 -11.637 -3.724 1.00 34.11 H new ATOM 0 HB2 CYS A 9 -4.257 -9.683 -5.360 1.00 74.52 H new ATOM 0 HB3 CYS A 9 -2.673 -10.136 -4.762 1.00 74.52 H new ATOM 125 N ASN A 10 -6.353 -11.010 -5.260 1.00 32.31 N ATOM 126 CA ASN A 10 -7.713 -11.123 -5.775 1.00 11.23 C ATOM 127 C ASN A 10 -8.007 -10.014 -6.781 1.00 33.41 C ATOM 128 O ASN A 10 -7.591 -8.867 -6.618 1.00 34.14 O ATOM 129 CB ASN A 10 -8.722 -11.065 -4.626 1.00 1.12 C ATOM 130 CG ASN A 10 -8.707 -9.728 -3.910 1.00 53.24 C ATOM 131 OD1 ASN A 10 -7.731 -8.982 -3.985 1.00 41.35 O ATOM 132 ND2 ASN A 10 -9.793 -9.419 -3.211 1.00 73.13 N ATOM 0 H ASN A 10 -6.147 -10.121 -4.804 1.00 32.31 H new ATOM 0 HA ASN A 10 -7.805 -12.083 -6.282 1.00 11.23 H new ATOM 0 HB2 ASN A 10 -9.722 -11.255 -5.015 1.00 1.12 H new ATOM 0 HB3 ASN A 10 -8.502 -11.859 -3.912 1.00 1.12 H new ATOM 0 HD21 ASN A 10 -9.841 -8.533 -2.709 1.00 73.13 H new ATOM 0 HD22 ASN A 10 -10.579 -10.068 -3.177 1.00 73.13 H new ATOM 139 N PRO A 11 -8.742 -10.363 -7.847 1.00 73.23 N ATOM 140 CA PRO A 11 -9.110 -9.412 -8.901 1.00 21.23 C ATOM 141 C PRO A 11 -10.121 -8.377 -8.420 1.00 3.31 C ATOM 142 O PRO A 11 -10.137 -7.242 -8.898 1.00 24.43 O ATOM 143 CB PRO A 11 -9.729 -10.302 -9.982 1.00 2.05 C ATOM 144 CG PRO A 11 -10.228 -11.499 -9.247 1.00 44.54 C ATOM 145 CD PRO A 11 -9.272 -11.713 -8.107 1.00 3.45 C ATOM 0 HA PRO A 11 -8.253 -8.834 -9.245 1.00 21.23 H new ATOM 0 HB2 PRO A 11 -10.539 -9.790 -10.501 1.00 2.05 H new ATOM 0 HB3 PRO A 11 -8.993 -10.579 -10.736 1.00 2.05 H new ATOM 0 HG2 PRO A 11 -11.242 -11.338 -8.881 1.00 44.54 H new ATOM 0 HG3 PRO A 11 -10.260 -12.372 -9.899 1.00 44.54 H new ATOM 0 HD2 PRO A 11 -9.776 -12.122 -7.231 1.00 3.45 H new ATOM 0 HD3 PRO A 11 -8.479 -12.412 -8.374 1.00 3.45 H new ATOM 153 N SER A 12 -10.963 -8.774 -7.471 1.00 63.34 N ATOM 154 CA SER A 12 -11.979 -7.881 -6.928 1.00 73.12 C ATOM 155 C SER A 12 -11.336 -6.695 -6.216 1.00 61.10 C ATOM 156 O SER A 12 -11.896 -5.601 -6.180 1.00 13.42 O ATOM 157 CB SER A 12 -12.890 -8.639 -5.960 1.00 61.03 C ATOM 158 OG SER A 12 -13.635 -7.743 -5.154 1.00 74.21 O ATOM 0 H SER A 12 -10.961 -9.709 -7.062 1.00 63.34 H new ATOM 0 HA SER A 12 -12.576 -7.504 -7.758 1.00 73.12 H new ATOM 0 HB2 SER A 12 -13.570 -9.279 -6.522 1.00 61.03 H new ATOM 0 HB3 SER A 12 -12.290 -9.291 -5.325 1.00 61.03 H new ATOM 0 HG SER A 12 -14.210 -8.252 -4.545 1.00 74.21 H new ATOM 164 N ASN A 13 -10.155 -6.922 -5.650 1.00 62.44 N ATOM 165 CA ASN A 13 -9.434 -5.874 -4.938 1.00 50.41 C ATOM 166 C ASN A 13 -7.966 -5.844 -5.353 1.00 72.20 C ATOM 167 O ASN A 13 -7.076 -5.700 -4.515 1.00 32.04 O ATOM 168 CB ASN A 13 -9.544 -6.086 -3.427 1.00 33.21 C ATOM 169 CG ASN A 13 -9.418 -4.790 -2.650 1.00 10.00 C ATOM 170 OD1 ASN A 13 -9.738 -3.715 -3.158 1.00 21.20 O ATOM 171 ND2 ASN A 13 -8.949 -4.886 -1.411 1.00 74.12 N ATOM 0 H ASN A 13 -9.677 -7.823 -5.671 1.00 62.44 H new ATOM 0 HA ASN A 13 -9.886 -4.917 -5.198 1.00 50.41 H new ATOM 0 HB2 ASN A 13 -10.502 -6.552 -3.197 1.00 33.21 H new ATOM 0 HB3 ASN A 13 -8.767 -6.778 -3.103 1.00 33.21 H new ATOM 0 HD21 ASN A 13 -8.842 -4.048 -0.840 1.00 74.12 H new ATOM 0 HD22 ASN A 13 -8.696 -5.798 -1.031 1.00 74.12 H new ATOM 178 N ASP A 14 -7.721 -5.981 -6.652 1.00 34.15 N ATOM 179 CA ASP A 14 -6.362 -5.968 -7.179 1.00 22.52 C ATOM 180 C ASP A 14 -5.588 -4.761 -6.659 1.00 15.32 C ATOM 181 O ASP A 14 -6.124 -3.655 -6.585 1.00 5.11 O ATOM 182 CB ASP A 14 -6.385 -5.955 -8.708 1.00 52.00 C ATOM 183 CG ASP A 14 -5.084 -5.453 -9.303 1.00 31.05 C ATOM 184 OD1 ASP A 14 -4.165 -6.275 -9.499 1.00 24.55 O ATOM 185 OD2 ASP A 14 -4.985 -4.238 -9.573 1.00 34.04 O ATOM 0 H ASP A 14 -8.446 -6.102 -7.359 1.00 34.15 H new ATOM 0 HA ASP A 14 -5.859 -6.873 -6.839 1.00 22.52 H new ATOM 0 HB2 ASP A 14 -6.584 -6.962 -9.074 1.00 52.00 H new ATOM 0 HB3 ASP A 14 -7.205 -5.324 -9.051 1.00 52.00 H new ATOM 190 N GLN A 15 -4.328 -4.981 -6.299 1.00 71.53 N ATOM 191 CA GLN A 15 -3.482 -3.911 -5.784 1.00 75.05 C ATOM 192 C GLN A 15 -2.021 -4.147 -6.153 1.00 14.32 C ATOM 193 O GLN A 15 -1.116 -3.811 -5.389 1.00 64.10 O ATOM 194 CB GLN A 15 -3.627 -3.804 -4.265 1.00 61.14 C ATOM 195 CG GLN A 15 -4.870 -3.049 -3.824 1.00 74.12 C ATOM 196 CD GLN A 15 -4.811 -1.574 -4.169 1.00 64.13 C ATOM 197 OE1 GLN A 15 -4.181 -0.785 -3.464 1.00 54.32 O ATOM 198 NE2 GLN A 15 -5.467 -1.194 -5.259 1.00 41.23 N ATOM 0 H GLN A 15 -3.870 -5.891 -6.354 1.00 71.53 H new ATOM 0 HA GLN A 15 -3.805 -2.975 -6.239 1.00 75.05 H new ATOM 0 HB2 GLN A 15 -3.651 -4.807 -3.839 1.00 61.14 H new ATOM 0 HB3 GLN A 15 -2.747 -3.306 -3.859 1.00 61.14 H new ATOM 0 HG2 GLN A 15 -5.747 -3.494 -4.295 1.00 74.12 H new ATOM 0 HG3 GLN A 15 -4.996 -3.161 -2.747 1.00 74.12 H new ATOM 0 HE21 GLN A 15 -5.976 -1.882 -5.814 1.00 41.23 H new ATOM 0 HE22 GLN A 15 -5.462 -0.214 -5.542 1.00 41.23 H new ATOM 207 N CYS A 16 -1.799 -4.726 -7.328 1.00 24.24 N ATOM 208 CA CYS A 16 -0.448 -5.008 -7.798 1.00 22.01 C ATOM 209 C CYS A 16 0.313 -3.714 -8.074 1.00 22.43 C ATOM 210 O CYS A 16 -0.260 -2.625 -8.040 1.00 45.20 O ATOM 211 CB CYS A 16 -0.495 -5.865 -9.065 1.00 4.05 C ATOM 212 SG CYS A 16 -1.374 -7.447 -8.860 1.00 23.34 S ATOM 0 H CYS A 16 -2.537 -5.009 -7.972 1.00 24.24 H new ATOM 0 HA CYS A 16 0.075 -5.557 -7.015 1.00 22.01 H new ATOM 0 HB2 CYS A 16 -0.976 -5.294 -9.859 1.00 4.05 H new ATOM 0 HB3 CYS A 16 0.525 -6.068 -9.392 1.00 4.05 H new ATOM 217 N CYS A 17 1.607 -3.843 -8.347 1.00 3.53 N ATOM 218 CA CYS A 17 2.448 -2.685 -8.628 1.00 62.44 C ATOM 219 C CYS A 17 2.267 -2.219 -10.070 1.00 70.31 C ATOM 220 O CYS A 17 3.004 -2.632 -10.965 1.00 63.15 O ATOM 221 CB CYS A 17 3.918 -3.022 -8.371 1.00 22.14 C ATOM 222 SG CYS A 17 4.308 -3.363 -6.624 1.00 52.10 S ATOM 0 H CYS A 17 2.096 -4.737 -8.380 1.00 3.53 H new ATOM 0 HA CYS A 17 2.145 -1.877 -7.962 1.00 62.44 H new ATOM 0 HB2 CYS A 17 4.190 -3.891 -8.969 1.00 22.14 H new ATOM 0 HB3 CYS A 17 4.535 -2.192 -8.715 1.00 22.14 H new ATOM 227 N LYS A 18 1.280 -1.356 -10.287 1.00 65.12 N ATOM 228 CA LYS A 18 1.002 -0.831 -11.619 1.00 34.33 C ATOM 229 C LYS A 18 2.270 -0.281 -12.263 1.00 53.31 C ATOM 230 O LYS A 18 2.440 -0.352 -13.480 1.00 42.01 O ATOM 231 CB LYS A 18 -0.063 0.266 -11.544 1.00 70.54 C ATOM 232 CG LYS A 18 -1.447 -0.253 -11.192 1.00 43.33 C ATOM 233 CD LYS A 18 -2.020 -1.112 -12.306 1.00 73.33 C ATOM 234 CE LYS A 18 -3.483 -1.447 -12.055 1.00 65.41 C ATOM 235 NZ LYS A 18 -4.363 -0.260 -12.237 1.00 22.21 N ATOM 0 H LYS A 18 0.659 -1.005 -9.558 1.00 65.12 H new ATOM 0 HA LYS A 18 0.630 -1.649 -12.235 1.00 34.33 H new ATOM 0 HB2 LYS A 18 0.239 1.004 -10.801 1.00 70.54 H new ATOM 0 HB3 LYS A 18 -0.110 0.781 -12.503 1.00 70.54 H new ATOM 0 HG2 LYS A 18 -1.395 -0.836 -10.272 1.00 43.33 H new ATOM 0 HG3 LYS A 18 -2.114 0.588 -11.000 1.00 43.33 H new ATOM 0 HD2 LYS A 18 -1.923 -0.588 -13.257 1.00 73.33 H new ATOM 0 HD3 LYS A 18 -1.444 -2.033 -12.390 1.00 73.33 H new ATOM 0 HE2 LYS A 18 -3.796 -2.239 -12.735 1.00 65.41 H new ATOM 0 HE3 LYS A 18 -3.599 -1.833 -11.042 1.00 65.41 H new ATOM 0 HZ1 LYS A 18 -5.357 -0.565 -12.259 1.00 22.21 H new ATOM 0 HZ2 LYS A 18 -4.221 0.402 -11.447 1.00 22.21 H new ATOM 0 HZ3 LYS A 18 -4.126 0.214 -13.132 1.00 22.21 H new ATOM 249 N SER A 19 3.157 0.267 -11.439 1.00 1.01 N ATOM 250 CA SER A 19 4.409 0.832 -11.929 1.00 70.23 C ATOM 251 C SER A 19 5.177 -0.191 -12.762 1.00 10.45 C ATOM 252 O SER A 19 5.829 0.158 -13.745 1.00 64.25 O ATOM 253 CB SER A 19 5.272 1.305 -10.759 1.00 5.44 C ATOM 254 OG SER A 19 4.630 2.342 -10.037 1.00 54.14 O ATOM 0 H SER A 19 3.032 0.332 -10.429 1.00 1.01 H new ATOM 0 HA SER A 19 4.170 1.686 -12.563 1.00 70.23 H new ATOM 0 HB2 SER A 19 5.477 0.467 -10.093 1.00 5.44 H new ATOM 0 HB3 SER A 19 6.233 1.659 -11.132 1.00 5.44 H new ATOM 0 HG SER A 19 5.202 2.625 -9.293 1.00 54.14 H new ATOM 260 N SER A 20 5.094 -1.455 -12.359 1.00 1.54 N ATOM 261 CA SER A 20 5.784 -2.528 -13.064 1.00 31.41 C ATOM 262 C SER A 20 4.837 -3.245 -14.022 1.00 20.45 C ATOM 263 O SER A 20 5.068 -4.395 -14.398 1.00 42.41 O ATOM 264 CB SER A 20 6.371 -3.528 -12.066 1.00 20.05 C ATOM 265 OG SER A 20 7.787 -3.466 -12.055 1.00 33.14 O ATOM 0 H SER A 20 4.556 -1.761 -11.548 1.00 1.54 H new ATOM 0 HA SER A 20 6.594 -2.086 -13.644 1.00 31.41 H new ATOM 0 HB2 SER A 20 5.987 -3.318 -11.068 1.00 20.05 H new ATOM 0 HB3 SER A 20 6.050 -4.537 -12.326 1.00 20.05 H new ATOM 0 HG SER A 20 8.138 -4.113 -11.408 1.00 33.14 H new ATOM 271 N LYS A 21 3.769 -2.558 -14.412 1.00 71.32 N ATOM 272 CA LYS A 21 2.786 -3.126 -15.327 1.00 33.31 C ATOM 273 C LYS A 21 2.338 -4.506 -14.856 1.00 31.31 C ATOM 274 O LYS A 21 2.506 -5.500 -15.564 1.00 72.02 O ATOM 275 CB LYS A 21 3.368 -3.222 -16.739 1.00 51.20 C ATOM 276 CG LYS A 21 2.330 -3.067 -17.837 1.00 35.13 C ATOM 277 CD LYS A 21 1.549 -4.353 -18.051 1.00 52.11 C ATOM 278 CE LYS A 21 0.313 -4.409 -17.166 1.00 41.21 C ATOM 279 NZ LYS A 21 -0.941 -4.252 -17.954 1.00 2.52 N ATOM 0 H LYS A 21 3.562 -1.606 -14.109 1.00 71.32 H new ATOM 0 HA LYS A 21 1.918 -2.467 -15.342 1.00 33.31 H new ATOM 0 HB2 LYS A 21 4.131 -2.454 -16.861 1.00 51.20 H new ATOM 0 HB3 LYS A 21 3.865 -4.186 -16.853 1.00 51.20 H new ATOM 0 HG2 LYS A 21 1.643 -2.262 -17.578 1.00 35.13 H new ATOM 0 HG3 LYS A 21 2.822 -2.780 -18.766 1.00 35.13 H new ATOM 0 HD2 LYS A 21 1.252 -4.430 -19.097 1.00 52.11 H new ATOM 0 HD3 LYS A 21 2.190 -5.209 -17.838 1.00 52.11 H new ATOM 0 HE2 LYS A 21 0.291 -5.360 -16.633 1.00 41.21 H new ATOM 0 HE3 LYS A 21 0.370 -3.623 -16.413 1.00 41.21 H new ATOM 0 HZ1 LYS A 21 -1.760 -4.296 -17.315 1.00 2.52 H new ATOM 0 HZ2 LYS A 21 -0.931 -3.334 -18.442 1.00 2.52 H new ATOM 0 HZ3 LYS A 21 -1.008 -5.017 -18.656 1.00 2.52 H new ATOM 293 N LEU A 22 1.766 -4.561 -13.658 1.00 5.30 N ATOM 294 CA LEU A 22 1.293 -5.819 -13.093 1.00 35.41 C ATOM 295 C LEU A 22 -0.191 -5.737 -12.748 1.00 71.24 C ATOM 296 O LEU A 22 -0.668 -4.718 -12.250 1.00 1.43 O ATOM 297 CB LEU A 22 2.099 -6.176 -11.843 1.00 0.31 C ATOM 298 CG LEU A 22 3.614 -6.269 -12.026 1.00 22.52 C ATOM 299 CD1 LEU A 22 4.334 -5.750 -10.791 1.00 21.52 C ATOM 300 CD2 LEU A 22 4.028 -7.703 -12.323 1.00 72.43 C ATOM 0 H LEU A 22 1.619 -3.748 -13.059 1.00 5.30 H new ATOM 0 HA LEU A 22 1.431 -6.599 -13.842 1.00 35.41 H new ATOM 0 HB2 LEU A 22 1.891 -5.430 -11.076 1.00 0.31 H new ATOM 0 HB3 LEU A 22 1.739 -7.133 -11.464 1.00 0.31 H new ATOM 0 HG LEU A 22 3.897 -5.646 -12.875 1.00 22.52 H new ATOM 0 HD11 LEU A 22 5.411 -5.824 -10.940 1.00 21.52 H new ATOM 0 HD12 LEU A 22 4.062 -4.708 -10.622 1.00 21.52 H new ATOM 0 HD13 LEU A 22 4.046 -6.345 -9.925 1.00 21.52 H new ATOM 0 HD21 LEU A 22 5.109 -7.751 -12.450 1.00 72.43 H new ATOM 0 HD22 LEU A 22 3.732 -8.346 -11.495 1.00 72.43 H new ATOM 0 HD23 LEU A 22 3.540 -8.041 -13.237 1.00 72.43 H new ATOM 312 N VAL A 23 -0.916 -6.819 -13.016 1.00 14.41 N ATOM 313 CA VAL A 23 -2.345 -6.870 -12.731 1.00 74.53 C ATOM 314 C VAL A 23 -2.765 -8.264 -12.277 1.00 51.11 C ATOM 315 O VAL A 23 -2.339 -9.269 -12.847 1.00 31.24 O ATOM 316 CB VAL A 23 -3.178 -6.472 -13.964 1.00 50.13 C ATOM 317 CG1 VAL A 23 -4.665 -6.550 -13.653 1.00 2.03 C ATOM 318 CG2 VAL A 23 -2.796 -5.077 -14.436 1.00 53.01 C ATOM 0 H VAL A 23 -0.537 -7.671 -13.430 1.00 14.41 H new ATOM 0 HA VAL A 23 -2.533 -6.157 -11.929 1.00 74.53 H new ATOM 0 HB VAL A 23 -2.963 -7.175 -14.769 1.00 50.13 H new ATOM 0 HG11 VAL A 23 -5.237 -6.265 -14.536 1.00 2.03 H new ATOM 0 HG12 VAL A 23 -4.924 -7.569 -13.366 1.00 2.03 H new ATOM 0 HG13 VAL A 23 -4.901 -5.871 -12.833 1.00 2.03 H new ATOM 0 HG21 VAL A 23 -3.394 -4.811 -15.308 1.00 53.01 H new ATOM 0 HG22 VAL A 23 -2.981 -4.359 -13.637 1.00 53.01 H new ATOM 0 HG23 VAL A 23 -1.739 -5.060 -14.702 1.00 53.01 H new ATOM 328 N CYS A 24 -3.604 -8.317 -11.248 1.00 23.03 N ATOM 329 CA CYS A 24 -4.082 -9.587 -10.716 1.00 35.15 C ATOM 330 C CYS A 24 -5.144 -10.194 -11.629 1.00 22.04 C ATOM 331 O CYS A 24 -6.246 -9.660 -11.757 1.00 64.43 O ATOM 332 CB CYS A 24 -4.654 -9.392 -9.310 1.00 13.21 C ATOM 333 SG CYS A 24 -4.533 -10.866 -8.246 1.00 41.15 S ATOM 0 H CYS A 24 -3.967 -7.495 -10.766 1.00 23.03 H new ATOM 0 HA CYS A 24 -3.236 -10.273 -10.665 1.00 35.15 H new ATOM 0 HB2 CYS A 24 -4.131 -8.566 -8.828 1.00 13.21 H new ATOM 0 HB3 CYS A 24 -5.701 -9.102 -9.393 1.00 13.21 H new ATOM 338 N SER A 25 -4.803 -11.313 -12.260 1.00 55.02 N ATOM 339 CA SER A 25 -5.725 -11.991 -13.164 1.00 71.21 C ATOM 340 C SER A 25 -6.808 -12.729 -12.383 1.00 13.43 C ATOM 341 O SER A 25 -6.582 -13.175 -11.258 1.00 74.50 O ATOM 342 CB SER A 25 -4.966 -12.974 -14.057 1.00 61.23 C ATOM 343 OG SER A 25 -5.599 -13.111 -15.318 1.00 22.43 O ATOM 0 H SER A 25 -3.896 -11.769 -12.162 1.00 55.02 H new ATOM 0 HA SER A 25 -6.202 -11.236 -13.789 1.00 71.21 H new ATOM 0 HB2 SER A 25 -3.942 -12.627 -14.196 1.00 61.23 H new ATOM 0 HB3 SER A 25 -4.910 -13.946 -13.567 1.00 61.23 H new ATOM 0 HG SER A 25 -5.094 -13.743 -15.871 1.00 22.43 H new ATOM 349 N ARG A 26 -7.985 -12.851 -12.987 1.00 74.54 N ATOM 350 CA ARG A 26 -9.105 -13.533 -12.349 1.00 22.10 C ATOM 351 C ARG A 26 -8.932 -15.047 -12.421 1.00 60.52 C ATOM 352 O ARG A 26 -9.437 -15.782 -11.572 1.00 71.43 O ATOM 353 CB ARG A 26 -10.422 -13.127 -13.012 1.00 72.34 C ATOM 354 CG ARG A 26 -10.540 -11.634 -13.270 1.00 3.12 C ATOM 355 CD ARG A 26 -11.987 -11.217 -13.478 1.00 11.42 C ATOM 356 NE ARG A 26 -12.655 -12.040 -14.482 1.00 51.34 N ATOM 357 CZ ARG A 26 -13.974 -12.099 -14.625 1.00 54.31 C ATOM 358 NH1 ARG A 26 -14.763 -11.386 -13.832 1.00 61.23 N ATOM 359 NH2 ARG A 26 -14.508 -12.871 -15.563 1.00 24.30 N ATOM 0 H ARG A 26 -8.188 -12.486 -13.918 1.00 74.54 H new ATOM 0 HA ARG A 26 -9.128 -13.237 -11.300 1.00 22.10 H new ATOM 0 HB2 ARG A 26 -10.522 -13.659 -13.958 1.00 72.34 H new ATOM 0 HB3 ARG A 26 -11.251 -13.444 -12.379 1.00 72.34 H new ATOM 0 HG2 ARG A 26 -10.119 -11.084 -12.428 1.00 3.12 H new ATOM 0 HG3 ARG A 26 -9.954 -11.368 -14.150 1.00 3.12 H new ATOM 0 HD2 ARG A 26 -12.525 -11.291 -12.533 1.00 11.42 H new ATOM 0 HD3 ARG A 26 -12.022 -10.172 -13.784 1.00 11.42 H new ATOM 0 HE ARG A 26 -12.077 -12.601 -15.108 1.00 51.34 H new ATOM 0 HH11 ARG A 26 -14.357 -10.791 -13.110 1.00 61.23 H new ATOM 0 HH12 ARG A 26 -15.776 -11.433 -13.944 1.00 61.23 H new ATOM 0 HH21 ARG A 26 -13.905 -13.420 -16.176 1.00 24.30 H new ATOM 0 HH22 ARG A 26 -15.521 -12.915 -15.671 1.00 24.30 H new ATOM 373 N LYS A 27 -8.215 -15.508 -13.441 1.00 13.11 N ATOM 374 CA LYS A 27 -7.974 -16.934 -13.625 1.00 72.12 C ATOM 375 C LYS A 27 -6.698 -17.367 -12.911 1.00 1.12 C ATOM 376 O LYS A 27 -6.641 -18.443 -12.315 1.00 35.22 O ATOM 377 CB LYS A 27 -7.875 -17.267 -15.116 1.00 32.24 C ATOM 378 CG LYS A 27 -8.265 -18.697 -15.446 1.00 72.44 C ATOM 379 CD LYS A 27 -8.558 -18.867 -16.928 1.00 22.23 C ATOM 380 CE LYS A 27 -8.256 -20.282 -17.397 1.00 33.32 C ATOM 381 NZ LYS A 27 -8.862 -20.567 -18.727 1.00 53.40 N ATOM 0 H LYS A 27 -7.791 -14.914 -14.153 1.00 13.11 H new ATOM 0 HA LYS A 27 -8.814 -17.478 -13.192 1.00 72.12 H new ATOM 0 HB2 LYS A 27 -8.516 -16.586 -15.675 1.00 32.24 H new ATOM 0 HB3 LYS A 27 -6.853 -17.091 -15.452 1.00 32.24 H new ATOM 0 HG2 LYS A 27 -7.460 -19.371 -15.154 1.00 72.44 H new ATOM 0 HG3 LYS A 27 -9.144 -18.979 -14.866 1.00 72.44 H new ATOM 0 HD2 LYS A 27 -9.605 -18.634 -17.122 1.00 22.23 H new ATOM 0 HD3 LYS A 27 -7.962 -18.157 -17.502 1.00 22.23 H new ATOM 0 HE2 LYS A 27 -7.177 -20.424 -17.452 1.00 33.32 H new ATOM 0 HE3 LYS A 27 -8.634 -20.996 -16.665 1.00 33.32 H new ATOM 0 HZ1 LYS A 27 -8.633 -21.541 -19.011 1.00 53.40 H new ATOM 0 HZ2 LYS A 27 -9.894 -20.457 -18.669 1.00 53.40 H new ATOM 0 HZ3 LYS A 27 -8.482 -19.903 -19.431 1.00 53.40 H new ATOM 395 N THR A 28 -5.674 -16.521 -12.973 1.00 71.02 N ATOM 396 CA THR A 28 -4.399 -16.816 -12.332 1.00 42.13 C ATOM 397 C THR A 28 -4.416 -16.412 -10.862 1.00 61.44 C ATOM 398 O THR A 28 -3.754 -17.033 -10.031 1.00 24.32 O ATOM 399 CB THR A 28 -3.235 -16.094 -13.038 1.00 13.13 C ATOM 400 OG1 THR A 28 -3.087 -14.771 -12.509 1.00 71.32 O ATOM 401 CG2 THR A 28 -3.473 -16.022 -14.538 1.00 73.15 C ATOM 0 H THR A 28 -5.703 -15.626 -13.461 1.00 71.02 H new ATOM 0 HA THR A 28 -4.249 -17.893 -12.408 1.00 42.13 H new ATOM 0 HB THR A 28 -2.322 -16.661 -12.858 1.00 13.13 H new ATOM 0 HG1 THR A 28 -2.275 -14.726 -11.963 1.00 71.32 H new ATOM 0 HG21 THR A 28 -2.638 -15.508 -15.015 1.00 73.15 H new ATOM 0 HG22 THR A 28 -3.556 -17.031 -14.942 1.00 73.15 H new ATOM 0 HG23 THR A 28 -4.395 -15.475 -14.734 1.00 73.15 H new ATOM 409 N ARG A 29 -5.178 -15.369 -10.549 1.00 25.53 N ATOM 410 CA ARG A 29 -5.280 -14.883 -9.178 1.00 71.01 C ATOM 411 C ARG A 29 -3.920 -14.425 -8.660 1.00 64.35 C ATOM 412 O ARG A 29 -3.629 -14.534 -7.469 1.00 72.32 O ATOM 413 CB ARG A 29 -5.843 -15.976 -8.267 1.00 41.34 C ATOM 414 CG ARG A 29 -7.350 -16.139 -8.372 1.00 74.20 C ATOM 415 CD ARG A 29 -7.923 -16.829 -7.144 1.00 24.14 C ATOM 416 NE ARG A 29 -8.261 -15.877 -6.089 1.00 23.21 N ATOM 417 CZ ARG A 29 -9.345 -15.110 -6.111 1.00 42.13 C ATOM 418 NH1 ARG A 29 -10.191 -15.183 -7.129 1.00 15.41 N ATOM 419 NH2 ARG A 29 -9.584 -14.268 -5.114 1.00 21.01 N ATOM 0 H ARG A 29 -5.733 -14.845 -11.225 1.00 25.53 H new ATOM 0 HA ARG A 29 -5.958 -14.029 -9.172 1.00 71.01 H new ATOM 0 HB2 ARG A 29 -5.365 -16.924 -8.513 1.00 41.34 H new ATOM 0 HB3 ARG A 29 -5.582 -15.746 -7.234 1.00 41.34 H new ATOM 0 HG2 ARG A 29 -7.815 -15.161 -8.491 1.00 74.20 H new ATOM 0 HG3 ARG A 29 -7.593 -16.718 -9.263 1.00 74.20 H new ATOM 0 HD2 ARG A 29 -8.814 -17.389 -7.426 1.00 24.14 H new ATOM 0 HD3 ARG A 29 -7.200 -17.551 -6.763 1.00 24.14 H new ATOM 0 HE ARG A 29 -7.630 -15.797 -5.292 1.00 23.21 H new ATOM 0 HH11 ARG A 29 -10.010 -15.829 -7.897 1.00 15.41 H new ATOM 0 HH12 ARG A 29 -11.023 -14.593 -7.144 1.00 15.41 H new ATOM 0 HH21 ARG A 29 -8.935 -14.209 -4.329 1.00 21.01 H new ATOM 0 HH22 ARG A 29 -10.417 -13.679 -5.132 1.00 21.01 H new ATOM 433 N TRP A 30 -3.091 -13.914 -9.563 1.00 43.03 N ATOM 434 CA TRP A 30 -1.761 -13.440 -9.198 1.00 24.32 C ATOM 435 C TRP A 30 -1.282 -12.362 -10.163 1.00 54.35 C ATOM 436 O TRP A 30 -1.658 -12.354 -11.336 1.00 41.52 O ATOM 437 CB TRP A 30 -0.769 -14.604 -9.182 1.00 64.42 C ATOM 438 CG TRP A 30 -0.307 -15.010 -10.549 1.00 74.23 C ATOM 439 CD1 TRP A 30 0.363 -14.235 -11.452 1.00 14.30 C ATOM 440 CD2 TRP A 30 -0.484 -16.289 -11.169 1.00 12.21 C ATOM 441 NE1 TRP A 30 0.613 -14.954 -12.596 1.00 30.25 N ATOM 442 CE2 TRP A 30 0.104 -16.217 -12.447 1.00 24.43 C ATOM 443 CE3 TRP A 30 -1.080 -17.487 -10.768 1.00 73.41 C ATOM 444 CZ2 TRP A 30 0.112 -17.298 -13.324 1.00 74.50 C ATOM 445 CZ3 TRP A 30 -1.073 -18.559 -11.640 1.00 64.41 C ATOM 446 CH2 TRP A 30 -0.479 -18.460 -12.906 1.00 13.34 C ATOM 0 H TRP A 30 -3.316 -13.817 -10.553 1.00 43.03 H new ATOM 0 HA TRP A 30 -1.819 -13.007 -8.199 1.00 24.32 H new ATOM 0 HB2 TRP A 30 0.097 -14.326 -8.581 1.00 64.42 H new ATOM 0 HB3 TRP A 30 -1.233 -15.461 -8.694 1.00 64.42 H new ATOM 0 HD1 TRP A 30 0.654 -13.207 -11.291 1.00 14.30 H new ATOM 0 HE1 TRP A 30 1.099 -14.604 -13.422 1.00 30.25 H new ATOM 0 HE3 TRP A 30 -1.538 -17.574 -9.794 1.00 73.41 H new ATOM 0 HZ2 TRP A 30 0.568 -17.223 -14.300 1.00 74.50 H new ATOM 0 HZ3 TRP A 30 -1.533 -19.489 -11.341 1.00 64.41 H new ATOM 0 HH2 TRP A 30 -0.488 -19.316 -13.564 1.00 13.34 H new ATOM 457 N CYS A 31 -0.452 -11.453 -9.664 1.00 42.52 N ATOM 458 CA CYS A 31 0.078 -10.369 -10.483 1.00 11.43 C ATOM 459 C CYS A 31 0.958 -10.914 -11.604 1.00 53.31 C ATOM 460 O CYS A 31 2.033 -11.460 -11.356 1.00 12.15 O ATOM 461 CB CYS A 31 0.880 -9.394 -9.618 1.00 42.12 C ATOM 462 SG CYS A 31 -0.027 -8.766 -8.169 1.00 0.33 S ATOM 0 H CYS A 31 -0.131 -11.445 -8.696 1.00 42.52 H new ATOM 0 HA CYS A 31 -0.764 -9.840 -10.931 1.00 11.43 H new ATOM 0 HB2 CYS A 31 1.789 -9.890 -9.277 1.00 42.12 H new ATOM 0 HB3 CYS A 31 1.190 -8.549 -10.233 1.00 42.12 H new ATOM 467 N LYS A 32 0.494 -10.761 -12.840 1.00 34.33 N ATOM 468 CA LYS A 32 1.237 -11.236 -14.001 1.00 1.13 C ATOM 469 C LYS A 32 1.863 -10.070 -14.760 1.00 22.24 C ATOM 470 O LYS A 32 1.317 -8.967 -14.781 1.00 64.01 O ATOM 471 CB LYS A 32 0.317 -12.029 -14.932 1.00 22.13 C ATOM 472 CG LYS A 32 -0.621 -11.157 -15.748 1.00 12.15 C ATOM 473 CD LYS A 32 -1.851 -11.929 -16.197 1.00 4.42 C ATOM 474 CE LYS A 32 -2.364 -11.427 -17.538 1.00 34.13 C ATOM 475 NZ LYS A 32 -1.576 -11.977 -18.675 1.00 22.42 N ATOM 0 H LYS A 32 -0.394 -10.311 -13.063 1.00 34.33 H new ATOM 0 HA LYS A 32 2.036 -11.888 -13.648 1.00 1.13 H new ATOM 0 HB2 LYS A 32 0.927 -12.625 -15.610 1.00 22.13 H new ATOM 0 HB3 LYS A 32 -0.274 -12.726 -14.338 1.00 22.13 H new ATOM 0 HG2 LYS A 32 -0.927 -10.296 -15.154 1.00 12.15 H new ATOM 0 HG3 LYS A 32 -0.094 -10.771 -16.621 1.00 12.15 H new ATOM 0 HD2 LYS A 32 -1.609 -12.989 -16.272 1.00 4.42 H new ATOM 0 HD3 LYS A 32 -2.636 -11.833 -15.447 1.00 4.42 H new ATOM 0 HE2 LYS A 32 -3.411 -11.706 -17.654 1.00 34.13 H new ATOM 0 HE3 LYS A 32 -2.320 -10.338 -17.559 1.00 34.13 H new ATOM 0 HZ1 LYS A 32 -1.957 -11.611 -19.571 1.00 22.42 H new ATOM 0 HZ2 LYS A 32 -0.581 -11.690 -18.579 1.00 22.42 H new ATOM 0 HZ3 LYS A 32 -1.639 -13.015 -18.671 1.00 22.42 H new ATOM 489 N TRP A 33 3.009 -10.323 -15.381 1.00 41.34 N ATOM 490 CA TRP A 33 3.708 -9.294 -16.143 1.00 2.41 C ATOM 491 C TRP A 33 3.192 -9.232 -17.576 1.00 71.11 C ATOM 492 O TRP A 33 3.417 -10.149 -18.365 1.00 74.32 O ATOM 493 CB TRP A 33 5.214 -9.563 -16.141 1.00 72.21 C ATOM 494 CG TRP A 33 6.041 -8.315 -16.212 1.00 33.21 C ATOM 495 CD1 TRP A 33 5.638 -7.090 -16.660 1.00 41.41 C ATOM 496 CD2 TRP A 33 7.412 -8.172 -15.824 1.00 74.43 C ATOM 497 NE1 TRP A 33 6.676 -6.193 -16.575 1.00 22.54 N ATOM 498 CE2 TRP A 33 7.775 -6.833 -16.064 1.00 51.31 C ATOM 499 CE3 TRP A 33 8.367 -9.045 -15.296 1.00 72.02 C ATOM 500 CZ2 TRP A 33 9.052 -6.349 -15.795 1.00 2.44 C ATOM 501 CZ3 TRP A 33 9.634 -8.563 -15.030 1.00 21.04 C ATOM 502 CH2 TRP A 33 9.968 -7.225 -15.278 1.00 55.11 C ATOM 0 H TRP A 33 3.474 -11.231 -15.372 1.00 41.34 H new ATOM 0 HA TRP A 33 3.517 -8.332 -15.667 1.00 2.41 H new ATOM 0 HB2 TRP A 33 5.476 -10.113 -15.237 1.00 72.21 H new ATOM 0 HB3 TRP A 33 5.462 -10.203 -16.987 1.00 72.21 H new ATOM 0 HD1 TRP A 33 4.649 -6.860 -17.027 1.00 41.41 H new ATOM 0 HE1 TRP A 33 6.635 -5.211 -16.848 1.00 22.54 H new ATOM 0 HE3 TRP A 33 8.119 -10.078 -15.099 1.00 72.02 H new ATOM 0 HZ2 TRP A 33 9.311 -5.318 -15.987 1.00 2.44 H new ATOM 0 HZ3 TRP A 33 10.380 -9.229 -14.624 1.00 21.04 H new ATOM 0 HH2 TRP A 33 10.967 -6.878 -15.057 1.00 55.11 H new ATOM 513 N GLN A 34 2.500 -8.146 -17.905 1.00 42.03 N ATOM 514 CA GLN A 34 1.952 -7.967 -19.245 1.00 2.34 C ATOM 515 C GLN A 34 2.892 -7.135 -20.111 1.00 4.03 C ATOM 516 O GLN A 34 3.457 -6.141 -19.653 1.00 21.12 O ATOM 517 CB GLN A 34 0.580 -7.296 -19.171 1.00 54.43 C ATOM 518 CG GLN A 34 -0.581 -8.271 -19.276 1.00 72.53 C ATOM 519 CD GLN A 34 -1.737 -7.719 -20.087 1.00 44.05 C ATOM 520 OE1 GLN A 34 -2.590 -7.001 -19.565 1.00 44.21 O ATOM 521 NE2 GLN A 34 -1.771 -8.052 -21.373 1.00 5.44 N ATOM 0 H GLN A 34 2.306 -7.378 -17.263 1.00 42.03 H new ATOM 0 HA GLN A 34 1.844 -8.951 -19.701 1.00 2.34 H new ATOM 0 HB2 GLN A 34 0.502 -6.751 -18.230 1.00 54.43 H new ATOM 0 HB3 GLN A 34 0.500 -6.562 -19.973 1.00 54.43 H new ATOM 0 HG2 GLN A 34 -0.232 -9.197 -19.732 1.00 72.53 H new ATOM 0 HG3 GLN A 34 -0.932 -8.521 -18.275 1.00 72.53 H new ATOM 0 HE21 GLN A 34 -1.043 -8.650 -21.764 1.00 5.44 H new ATOM 0 HE22 GLN A 34 -2.525 -7.710 -21.969 1.00 5.44 H new ATOM 530 N ILE A 35 3.056 -7.548 -21.363 1.00 11.01 N ATOM 531 CA ILE A 35 3.927 -6.840 -22.293 1.00 22.24 C ATOM 532 C ILE A 35 3.534 -5.371 -22.405 1.00 33.20 C ATOM 533 O ILE A 35 4.392 -4.492 -22.491 1.00 75.44 O ATOM 534 CB ILE A 35 3.892 -7.478 -23.694 1.00 30.00 C ATOM 535 CG1 ILE A 35 4.798 -6.704 -24.654 1.00 14.53 C ATOM 536 CG2 ILE A 35 2.465 -7.520 -24.221 1.00 64.10 C ATOM 537 CD1 ILE A 35 5.071 -7.435 -25.949 1.00 52.24 C ATOM 0 H ILE A 35 2.597 -8.369 -21.757 1.00 11.01 H new ATOM 0 HA ILE A 35 4.939 -6.913 -21.895 1.00 22.24 H new ATOM 0 HB ILE A 35 4.262 -8.501 -23.621 1.00 30.00 H new ATOM 0 HG12 ILE A 35 4.337 -5.742 -24.879 1.00 14.53 H new ATOM 0 HG13 ILE A 35 5.746 -6.495 -24.157 1.00 14.53 H new ATOM 0 HG21 ILE A 35 2.456 -7.974 -25.212 1.00 64.10 H new ATOM 0 HG22 ILE A 35 1.845 -8.110 -23.546 1.00 64.10 H new ATOM 0 HG23 ILE A 35 2.070 -6.506 -24.283 1.00 64.10 H new ATOM 0 HD11 ILE A 35 5.719 -6.827 -26.580 1.00 52.24 H new ATOM 0 HD12 ILE A 35 5.560 -8.385 -25.734 1.00 52.24 H new ATOM 0 HD13 ILE A 35 4.130 -7.620 -26.467 1.00 52.24 H new TER 549 ILE A 35