USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 234 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 173:sc= 0 (180deg=-0.0797) USER MOD Single : A 13 ASN : amide:sc= -0.242 K(o=-0.24,f=-7.1!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 1.08 K(o=1.1,f=-7.1!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.124 X(o=0.12,f=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 -9.245 -4.395 1.838 1.00 0.00 N ATOM 26 CA LEU A 2 -8.611 -4.005 0.568 1.00 0.00 C ATOM 27 C LEU A 2 -9.345 -4.632 -0.645 1.00 0.00 C ATOM 28 O LEU A 2 -10.085 -5.606 -0.460 1.00 0.00 O ATOM 29 CB LEU A 2 -7.128 -4.440 0.604 1.00 0.00 C ATOM 30 CG LEU A 2 -6.226 -3.637 1.560 1.00 0.00 C ATOM 31 CD1 LEU A 2 -4.880 -4.336 1.737 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.945 -2.242 1.015 1.00 0.00 C ATOM 0 HA LEU A 2 -8.674 -2.923 0.450 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.082 -5.492 0.887 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.720 -4.363 -0.404 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.755 -3.567 2.510 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.255 -3.755 2.415 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.039 -5.331 2.152 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.384 -4.421 0.770 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.306 -1.701 1.713 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.443 -2.322 0.051 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.885 -1.704 0.891 1.00 0.00 H new ATOM 44 N PRO A 3 -9.165 -4.110 -1.879 1.00 0.00 N ATOM 45 CA PRO A 3 -9.784 -4.668 -3.088 1.00 0.00 C ATOM 46 C PRO A 3 -9.199 -6.049 -3.473 1.00 0.00 C ATOM 47 O PRO A 3 -8.187 -6.467 -2.899 1.00 0.00 O ATOM 48 CB PRO A 3 -9.581 -3.620 -4.196 1.00 0.00 C ATOM 49 CG PRO A 3 -9.060 -2.375 -3.482 1.00 0.00 C ATOM 50 CD PRO A 3 -8.387 -2.932 -2.235 1.00 0.00 C ATOM 0 HA PRO A 3 -10.844 -4.861 -2.922 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.870 -3.971 -4.944 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.516 -3.412 -4.717 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.356 -1.821 -4.104 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.869 -1.690 -3.229 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.346 -3.191 -2.431 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.387 -2.201 -1.427 1.00 0.00 H new ATOM 58 N PRO A 4 -9.785 -6.767 -4.454 1.00 0.00 N ATOM 59 CA PRO A 4 -9.383 -8.132 -4.813 1.00 0.00 C ATOM 60 C PRO A 4 -7.879 -8.298 -5.098 1.00 0.00 C ATOM 61 O PRO A 4 -7.315 -7.656 -5.989 1.00 0.00 O ATOM 62 CB PRO A 4 -10.249 -8.513 -6.019 1.00 0.00 C ATOM 63 CG PRO A 4 -11.522 -7.700 -5.789 1.00 0.00 C ATOM 64 CD PRO A 4 -10.984 -6.399 -5.196 1.00 0.00 C ATOM 0 HA PRO A 4 -9.543 -8.800 -3.967 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.767 -8.253 -6.962 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.452 -9.583 -6.050 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.066 -7.528 -6.718 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.207 -8.204 -5.107 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.753 -5.678 -5.980 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.721 -5.933 -4.542 1.00 0.00 H new ATOM 72 N GLY A 5 -7.232 -9.180 -4.331 1.00 0.00 N ATOM 73 CA GLY A 5 -5.809 -9.520 -4.437 1.00 0.00 C ATOM 74 C GLY A 5 -4.827 -8.584 -3.719 1.00 0.00 C ATOM 75 O GLY A 5 -3.663 -8.958 -3.559 1.00 0.00 O ATOM 0 H GLY A 5 -7.703 -9.698 -3.589 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.669 -10.527 -4.045 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.543 -9.549 -5.494 1.00 0.00 H new ATOM 79 N TRP A 6 -5.254 -7.401 -3.266 1.00 0.00 N ATOM 80 CA TRP A 6 -4.394 -6.434 -2.571 1.00 0.00 C ATOM 81 C TRP A 6 -4.073 -6.798 -1.112 1.00 0.00 C ATOM 82 O TRP A 6 -4.947 -7.231 -0.356 1.00 0.00 O ATOM 83 CB TRP A 6 -4.991 -5.025 -2.658 1.00 0.00 C ATOM 84 CG TRP A 6 -4.971 -4.378 -4.008 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.949 -4.480 -4.935 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.849 -3.745 -4.698 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.564 -3.848 -6.099 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.258 -3.420 -6.025 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.527 -3.413 -4.333 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.394 -2.828 -6.955 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.655 -2.797 -5.253 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.082 -2.511 -6.563 1.00 0.00 C ATOM 0 H TRP A 6 -6.217 -7.083 -3.372 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.438 -6.464 -3.094 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.025 -5.070 -2.315 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.452 -4.382 -1.962 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.893 -4.983 -4.786 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.169 -3.715 -6.910 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.179 -3.634 -3.335 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.731 -2.618 -7.959 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.650 -2.542 -4.950 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.404 -2.049 -7.265 1.00 0.00 H new ATOM 103 N GLU A 7 -2.826 -6.568 -0.696 1.00 0.00 N ATOM 104 CA GLU A 7 -2.318 -6.743 0.673 1.00 0.00 C ATOM 105 C GLU A 7 -1.125 -5.803 0.951 1.00 0.00 C ATOM 106 O GLU A 7 -0.395 -5.418 0.031 1.00 0.00 O ATOM 107 CB GLU A 7 -1.983 -8.234 0.895 1.00 0.00 C ATOM 108 CG GLU A 7 -1.222 -8.658 2.166 1.00 0.00 C ATOM 109 CD GLU A 7 -1.846 -8.250 3.520 1.00 0.00 C ATOM 110 OE1 GLU A 7 -2.638 -7.278 3.593 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.529 -8.901 4.545 1.00 0.00 O ATOM 0 H GLU A 7 -2.103 -6.237 -1.335 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.084 -6.460 1.395 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.922 -8.786 0.877 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.400 -8.569 0.037 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.117 -9.743 2.153 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.217 -8.240 2.115 1.00 0.00 H new ATOM 118 N LYS A 8 -0.914 -5.410 2.214 1.00 0.00 N ATOM 119 CA LYS A 8 0.248 -4.601 2.635 1.00 0.00 C ATOM 120 C LYS A 8 1.574 -5.360 2.560 1.00 0.00 C ATOM 121 O LYS A 8 1.648 -6.558 2.847 1.00 0.00 O ATOM 122 CB LYS A 8 0.041 -3.992 4.030 1.00 0.00 C ATOM 123 CG LYS A 8 -0.889 -2.776 3.947 1.00 0.00 C ATOM 124 CD LYS A 8 -1.213 -2.167 5.319 1.00 0.00 C ATOM 125 CE LYS A 8 0.007 -1.474 5.941 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.327 -0.874 7.259 1.00 0.00 N ATOM 0 H LYS A 8 -1.546 -5.643 2.980 1.00 0.00 H new ATOM 0 HA LYS A 8 0.317 -3.787 1.913 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.384 -4.739 4.701 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.002 -3.696 4.451 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.426 -2.015 3.319 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.818 -3.070 3.459 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.025 -1.447 5.214 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.566 -2.950 5.989 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.815 -2.195 6.062 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.370 -0.698 5.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.517 -0.413 7.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.082 -0.169 7.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.650 -1.620 7.908 1.00 0.00 H new ATOM 140 N ARG A 9 2.633 -4.630 2.209 1.00 0.00 N ATOM 141 CA ARG A 9 4.016 -5.113 2.042 1.00 0.00 C ATOM 142 C ARG A 9 5.015 -4.025 2.470 1.00 0.00 C ATOM 143 O ARG A 9 4.616 -2.892 2.750 1.00 0.00 O ATOM 144 CB ARG A 9 4.170 -5.586 0.579 1.00 0.00 C ATOM 145 CG ARG A 9 5.428 -6.434 0.323 1.00 0.00 C ATOM 146 CD ARG A 9 5.334 -7.225 -0.989 1.00 0.00 C ATOM 147 NE ARG A 9 4.424 -8.384 -0.869 1.00 0.00 N ATOM 148 CZ ARG A 9 4.482 -9.511 -1.556 1.00 0.00 C ATOM 149 NH1 ARG A 9 3.652 -10.481 -1.296 1.00 0.00 N ATOM 150 NH2 ARG A 9 5.349 -9.707 -2.509 1.00 0.00 N ATOM 0 H ARG A 9 2.551 -3.631 2.022 1.00 0.00 H new ATOM 0 HA ARG A 9 4.236 -5.962 2.689 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.290 -6.167 0.302 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.194 -4.713 -0.073 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.303 -5.784 0.292 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.574 -7.125 1.153 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.983 -6.568 -1.785 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.327 -7.571 -1.276 1.00 0.00 H new ATOM 0 HE ARG A 9 3.672 -8.305 -0.184 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.954 -10.372 -0.560 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.700 -11.350 -1.829 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.017 -8.975 -2.749 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.359 -10.593 -3.015 1.00 0.00 H new ATOM 164 N MET A 10 6.307 -4.345 2.549 1.00 0.00 N ATOM 165 CA MET A 10 7.328 -3.451 3.109 1.00 0.00 C ATOM 166 C MET A 10 8.723 -3.749 2.539 1.00 0.00 C ATOM 167 O MET A 10 9.144 -4.905 2.439 1.00 0.00 O ATOM 168 CB MET A 10 7.327 -3.575 4.647 1.00 0.00 C ATOM 169 CG MET A 10 8.249 -2.569 5.353 1.00 0.00 C ATOM 170 SD MET A 10 8.621 -2.955 7.089 1.00 0.00 S ATOM 171 CE MET A 10 7.000 -2.708 7.865 1.00 0.00 C ATOM 0 H MET A 10 6.680 -5.237 2.225 1.00 0.00 H new ATOM 0 HA MET A 10 7.082 -2.427 2.826 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.309 -3.438 5.012 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.631 -4.585 4.921 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.187 -2.509 4.801 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.788 -1.582 5.307 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.043 -3.028 8.906 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.732 -1.652 7.820 1.00 0.00 H new ATOM 0 HE3 MET A 10 6.250 -3.295 7.336 1.00 0.00 H new ATOM 181 N PHE A 11 9.429 -2.685 2.160 1.00 0.00 N ATOM 182 CA PHE A 11 10.811 -2.692 1.676 1.00 0.00 C ATOM 183 C PHE A 11 11.882 -2.966 2.747 1.00 0.00 C ATOM 184 O PHE A 11 11.643 -2.762 3.941 1.00 0.00 O ATOM 185 CB PHE A 11 11.082 -1.380 0.926 1.00 0.00 C ATOM 186 CG PHE A 11 10.339 -1.219 -0.386 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.715 -1.966 -1.519 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.284 -0.292 -0.482 1.00 0.00 C ATOM 189 CE1 PHE A 11 10.038 -1.787 -2.739 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.609 -0.112 -1.701 1.00 0.00 C ATOM 191 CZ PHE A 11 8.984 -0.859 -2.831 1.00 0.00 C ATOM 0 H PHE A 11 9.033 -1.745 2.183 1.00 0.00 H new ATOM 0 HA PHE A 11 10.900 -3.545 1.003 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.819 -0.547 1.578 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.152 -1.307 0.730 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.525 -2.678 -1.451 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.992 0.283 0.385 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.327 -2.362 -3.606 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.801 0.601 -1.770 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.464 -0.721 -3.768 1.00 0.00 H new ATOM 201 N ALA A 12 13.093 -3.359 2.336 1.00 0.00 N ATOM 202 CA ALA A 12 14.219 -3.626 3.244 1.00 0.00 C ATOM 203 C ALA A 12 14.683 -2.389 4.055 1.00 0.00 C ATOM 204 O ALA A 12 15.274 -2.535 5.128 1.00 0.00 O ATOM 205 CB ALA A 12 15.370 -4.199 2.406 1.00 0.00 C ATOM 0 H ALA A 12 13.323 -3.503 1.353 1.00 0.00 H new ATOM 0 HA ALA A 12 13.885 -4.339 3.997 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.222 -4.408 3.053 1.00 0.00 H new ATOM 0 HB2 ALA A 12 15.045 -5.121 1.924 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.661 -3.475 1.645 1.00 0.00 H new ATOM 211 N ASN A 13 14.392 -1.176 3.569 1.00 0.00 N ATOM 212 CA ASN A 13 14.627 0.101 4.261 1.00 0.00 C ATOM 213 C ASN A 13 13.558 0.461 5.327 1.00 0.00 C ATOM 214 O ASN A 13 13.706 1.469 6.023 1.00 0.00 O ATOM 215 CB ASN A 13 14.783 1.219 3.205 1.00 0.00 C ATOM 216 CG ASN A 13 13.569 1.403 2.305 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.470 0.973 2.641 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.756 2.049 1.163 1.00 0.00 N ATOM 0 H ASN A 13 13.971 -1.050 2.649 1.00 0.00 H new ATOM 0 HA ASN A 13 15.547 -0.006 4.835 1.00 0.00 H new ATOM 0 HB2 ASN A 13 14.988 2.160 3.716 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.651 0.998 2.584 1.00 0.00 H new ATOM 0 HD21 ASN A 13 12.971 2.203 0.530 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.685 2.392 0.917 1.00 0.00 H new ATOM 224 N GLY A 14 12.488 -0.335 5.463 1.00 0.00 N ATOM 225 CA GLY A 14 11.392 -0.114 6.417 1.00 0.00 C ATOM 226 C GLY A 14 10.209 0.721 5.898 1.00 0.00 C ATOM 227 O GLY A 14 9.388 1.166 6.704 1.00 0.00 O ATOM 0 H GLY A 14 12.357 -1.173 4.897 1.00 0.00 H new ATOM 0 HA2 GLY A 14 11.014 -1.085 6.738 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.799 0.377 7.301 1.00 0.00 H new ATOM 231 N THR A 15 10.081 0.929 4.582 1.00 0.00 N ATOM 232 CA THR A 15 8.992 1.724 3.973 1.00 0.00 C ATOM 233 C THR A 15 7.868 0.771 3.558 1.00 0.00 C ATOM 234 O THR A 15 8.113 -0.246 2.908 1.00 0.00 O ATOM 235 CB THR A 15 9.514 2.462 2.724 1.00 0.00 C ATOM 236 OG1 THR A 15 10.347 3.524 3.132 1.00 0.00 O ATOM 237 CG2 THR A 15 8.428 3.078 1.840 1.00 0.00 C ATOM 0 H THR A 15 10.734 0.549 3.897 1.00 0.00 H new ATOM 0 HA THR A 15 8.626 2.456 4.693 1.00 0.00 H new ATOM 0 HB THR A 15 10.029 1.701 2.138 1.00 0.00 H new ATOM 0 HG1 THR A 15 10.684 3.997 2.343 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.891 3.575 0.988 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.760 2.293 1.484 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.858 3.805 2.418 1.00 0.00 H new ATOM 245 N VAL A 16 6.622 1.117 3.898 1.00 0.00 N ATOM 246 CA VAL A 16 5.417 0.303 3.646 1.00 0.00 C ATOM 247 C VAL A 16 4.763 0.750 2.333 1.00 0.00 C ATOM 248 O VAL A 16 4.755 1.936 1.993 1.00 0.00 O ATOM 249 CB VAL A 16 4.418 0.459 4.817 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.013 -0.096 4.545 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.942 -0.264 6.062 1.00 0.00 C ATOM 0 H VAL A 16 6.412 1.996 4.370 1.00 0.00 H new ATOM 0 HA VAL A 16 5.701 -0.746 3.567 1.00 0.00 H new ATOM 0 HB VAL A 16 4.335 1.537 4.957 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.385 0.059 5.422 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.577 0.421 3.690 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.079 -1.162 4.329 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.229 -0.146 6.878 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.069 -1.324 5.841 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.902 0.163 6.354 1.00 0.00 H new ATOM 261 N TYR A 17 4.188 -0.211 1.610 1.00 0.00 N ATOM 262 CA TYR A 17 3.440 -0.003 0.366 1.00 0.00 C ATOM 263 C TYR A 17 2.367 -1.106 0.227 1.00 0.00 C ATOM 264 O TYR A 17 2.226 -1.986 1.083 1.00 0.00 O ATOM 265 CB TYR A 17 4.439 -0.020 -0.809 1.00 0.00 C ATOM 266 CG TYR A 17 5.095 -1.354 -1.134 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.181 -1.821 -0.366 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.666 -2.092 -2.257 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.856 -3.000 -0.741 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.328 -3.278 -2.626 1.00 0.00 C ATOM 271 CZ TYR A 17 6.443 -3.720 -1.881 1.00 0.00 C ATOM 272 OH TYR A 17 7.129 -4.829 -2.267 1.00 0.00 O ATOM 0 H TYR A 17 4.231 -1.193 1.883 1.00 0.00 H new ATOM 0 HA TYR A 17 2.926 0.958 0.370 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.920 0.329 -1.701 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.227 0.703 -0.595 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.496 -1.275 0.511 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.824 -1.745 -2.837 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.691 -3.353 -0.154 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.984 -3.848 -3.476 1.00 0.00 H new ATOM 0 HH TYR A 17 6.714 -5.208 -3.070 1.00 0.00 H new ATOM 282 N TYR A 18 1.597 -1.053 -0.858 1.00 0.00 N ATOM 283 CA TYR A 18 0.535 -2.001 -1.198 1.00 0.00 C ATOM 284 C TYR A 18 0.888 -2.858 -2.418 1.00 0.00 C ATOM 285 O TYR A 18 1.438 -2.345 -3.396 1.00 0.00 O ATOM 286 CB TYR A 18 -0.799 -1.260 -1.369 1.00 0.00 C ATOM 287 CG TYR A 18 -1.301 -0.608 -0.092 1.00 0.00 C ATOM 288 CD1 TYR A 18 -2.168 -1.305 0.771 1.00 0.00 C ATOM 289 CD2 TYR A 18 -0.877 0.696 0.240 1.00 0.00 C ATOM 290 CE1 TYR A 18 -2.607 -0.699 1.966 1.00 0.00 C ATOM 291 CE2 TYR A 18 -1.297 1.295 1.443 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.164 0.595 2.310 1.00 0.00 C ATOM 293 OH TYR A 18 -2.572 1.159 3.478 1.00 0.00 O ATOM 0 H TYR A 18 1.700 -0.316 -1.556 1.00 0.00 H new ATOM 0 HA TYR A 18 0.428 -2.701 -0.370 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.684 -0.495 -2.137 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.551 -1.962 -1.729 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.496 -2.302 0.518 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.227 1.237 -0.432 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.285 -1.227 2.620 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.957 2.287 1.702 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.177 2.051 3.566 1.00 0.00 H new ATOM 303 N PHE A 19 0.566 -4.151 -2.383 1.00 0.00 N ATOM 304 CA PHE A 19 0.908 -5.114 -3.432 1.00 0.00 C ATOM 305 C PHE A 19 -0.237 -6.079 -3.764 1.00 0.00 C ATOM 306 O PHE A 19 -0.893 -6.594 -2.857 1.00 0.00 O ATOM 307 CB PHE A 19 2.205 -5.842 -3.058 1.00 0.00 C ATOM 308 CG PHE A 19 2.594 -6.898 -4.068 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.178 -6.470 -5.270 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.327 -8.266 -3.865 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.494 -7.394 -6.273 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.679 -9.199 -4.857 1.00 0.00 C ATOM 313 CZ PHE A 19 3.261 -8.765 -6.063 1.00 0.00 C ATOM 0 H PHE A 19 0.049 -4.568 -1.609 1.00 0.00 H new ATOM 0 HA PHE A 19 1.075 -4.560 -4.356 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.012 -5.115 -2.970 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.086 -6.307 -2.079 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.385 -5.421 -5.422 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.854 -8.597 -2.952 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.916 -7.054 -7.207 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.502 -10.252 -4.693 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.528 -9.483 -6.825 1.00 0.00 H new ATOM 323 N ASN A 20 -0.487 -6.334 -5.050 1.00 0.00 N ATOM 324 CA ASN A 20 -1.516 -7.265 -5.504 1.00 0.00 C ATOM 325 C ASN A 20 -0.902 -8.631 -5.856 1.00 0.00 C ATOM 326 O ASN A 20 -0.137 -8.748 -6.816 1.00 0.00 O ATOM 327 CB ASN A 20 -2.273 -6.643 -6.683 1.00 0.00 C ATOM 328 CG ASN A 20 -3.555 -7.406 -6.955 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.558 -8.614 -7.136 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.678 -6.735 -6.992 1.00 0.00 N ATOM 0 H ASN A 20 0.027 -5.893 -5.813 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.230 -7.447 -4.700 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.503 -5.600 -6.465 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.643 -6.651 -7.572 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.557 -7.221 -7.172 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.675 -5.726 -6.841 1.00 0.00 H new ATOM 337 N HIS A 21 -1.263 -9.680 -5.112 1.00 0.00 N ATOM 338 CA HIS A 21 -0.708 -11.028 -5.306 1.00 0.00 C ATOM 339 C HIS A 21 -1.250 -11.739 -6.564 1.00 0.00 C ATOM 340 O HIS A 21 -0.585 -12.626 -7.104 1.00 0.00 O ATOM 341 CB HIS A 21 -0.921 -11.852 -4.023 1.00 0.00 C ATOM 342 CG HIS A 21 -2.205 -12.655 -3.968 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.382 -13.936 -4.503 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.348 -12.295 -3.318 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.633 -14.306 -4.178 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.236 -13.339 -3.467 1.00 0.00 N ATOM 0 H HIS A 21 -1.948 -9.622 -4.358 1.00 0.00 H new ATOM 0 HA HIS A 21 0.362 -10.930 -5.491 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.080 -12.536 -3.908 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.900 -11.174 -3.169 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.524 -11.370 -2.788 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.088 -15.247 -4.450 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.187 -13.372 -3.100 1.00 0.00 H new ATOM 354 N ILE A 22 -2.432 -11.340 -7.051 1.00 0.00 N ATOM 355 CA ILE A 22 -3.112 -11.921 -8.218 1.00 0.00 C ATOM 356 C ILE A 22 -2.567 -11.332 -9.529 1.00 0.00 C ATOM 357 O ILE A 22 -2.365 -12.054 -10.508 1.00 0.00 O ATOM 358 CB ILE A 22 -4.641 -11.675 -8.095 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.175 -12.227 -6.749 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.387 -12.306 -9.284 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.692 -12.110 -6.547 1.00 0.00 C ATOM 0 H ILE A 22 -2.961 -10.577 -6.629 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.921 -12.994 -8.241 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.821 -10.600 -8.115 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.895 -13.277 -6.669 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.675 -11.701 -5.936 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.457 -12.124 -9.181 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.031 -11.862 -10.214 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.202 -13.380 -9.301 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.963 -12.524 -5.576 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.985 -11.061 -6.588 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.207 -12.662 -7.333 1.00 0.00 H new ATOM 373 N THR A 23 -2.305 -10.022 -9.539 1.00 0.00 N ATOM 374 CA THR A 23 -1.956 -9.223 -10.733 1.00 0.00 C ATOM 375 C THR A 23 -0.512 -8.723 -10.812 1.00 0.00 C ATOM 376 O THR A 23 -0.095 -8.199 -11.848 1.00 0.00 O ATOM 377 CB THR A 23 -2.952 -8.069 -10.936 1.00 0.00 C ATOM 378 OG1 THR A 23 -2.638 -7.019 -10.053 1.00 0.00 O ATOM 379 CG2 THR A 23 -4.417 -8.424 -10.681 1.00 0.00 C ATOM 0 H THR A 23 -2.329 -9.461 -8.687 1.00 0.00 H new ATOM 0 HA THR A 23 -2.035 -9.932 -11.557 1.00 0.00 H new ATOM 0 HB THR A 23 -2.853 -7.800 -11.988 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.271 -6.282 -10.183 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.039 -7.545 -10.850 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.722 -9.221 -11.360 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.536 -8.760 -9.651 1.00 0.00 H new ATOM 387 N ASN A 24 0.258 -8.880 -9.730 1.00 0.00 N ATOM 388 CA ASN A 24 1.607 -8.334 -9.526 1.00 0.00 C ATOM 389 C ASN A 24 1.701 -6.789 -9.574 1.00 0.00 C ATOM 390 O ASN A 24 2.804 -6.238 -9.641 1.00 0.00 O ATOM 391 CB ASN A 24 2.636 -9.062 -10.418 1.00 0.00 C ATOM 392 CG ASN A 24 2.667 -10.562 -10.172 1.00 0.00 C ATOM 393 OD1 ASN A 24 2.978 -11.035 -9.087 1.00 0.00 O ATOM 394 ND2 ASN A 24 2.391 -11.364 -11.177 1.00 0.00 N ATOM 0 H ASN A 24 -0.060 -9.422 -8.927 1.00 0.00 H new ATOM 0 HA ASN A 24 1.871 -8.548 -8.491 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.400 -8.874 -11.465 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.627 -8.647 -10.235 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.437 -12.375 -11.050 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.131 -10.975 -12.083 1.00 0.00 H new ATOM 401 N ALA A 25 0.569 -6.074 -9.527 1.00 0.00 N ATOM 402 CA ALA A 25 0.539 -4.616 -9.394 1.00 0.00 C ATOM 403 C ALA A 25 1.062 -4.144 -8.019 1.00 0.00 C ATOM 404 O ALA A 25 1.002 -4.877 -7.029 1.00 0.00 O ATOM 405 CB ALA A 25 -0.892 -4.126 -9.654 1.00 0.00 C ATOM 0 H ALA A 25 -0.358 -6.497 -9.581 1.00 0.00 H new ATOM 0 HA ALA A 25 1.212 -4.181 -10.133 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.928 -3.041 -9.558 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.197 -4.412 -10.661 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.569 -4.577 -8.928 1.00 0.00 H new ATOM 411 N SER A 26 1.546 -2.900 -7.942 1.00 0.00 N ATOM 412 CA SER A 26 2.021 -2.264 -6.701 1.00 0.00 C ATOM 413 C SER A 26 1.648 -0.776 -6.632 1.00 0.00 C ATOM 414 O SER A 26 1.544 -0.108 -7.666 1.00 0.00 O ATOM 415 CB SER A 26 3.533 -2.457 -6.517 1.00 0.00 C ATOM 416 OG SER A 26 4.279 -1.869 -7.571 1.00 0.00 O ATOM 0 H SER A 26 1.622 -2.291 -8.757 1.00 0.00 H new ATOM 0 HA SER A 26 1.511 -2.764 -5.878 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.841 -2.019 -5.568 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.758 -3.522 -6.465 1.00 0.00 H new ATOM 0 HG SER A 26 5.236 -2.013 -7.415 1.00 0.00 H new ATOM 422 N GLN A 27 1.448 -0.250 -5.419 1.00 0.00 N ATOM 423 CA GLN A 27 1.102 1.156 -5.157 1.00 0.00 C ATOM 424 C GLN A 27 1.683 1.696 -3.844 1.00 0.00 C ATOM 425 O GLN A 27 1.669 1.017 -2.818 1.00 0.00 O ATOM 426 CB GLN A 27 -0.426 1.349 -5.090 1.00 0.00 C ATOM 427 CG GLN A 27 -1.136 1.332 -6.448 1.00 0.00 C ATOM 428 CD GLN A 27 -2.635 1.652 -6.388 1.00 0.00 C ATOM 429 OE1 GLN A 27 -3.357 1.480 -7.362 1.00 0.00 O ATOM 430 NE2 GLN A 27 -3.168 2.206 -5.316 1.00 0.00 N ATOM 0 H GLN A 27 1.524 -0.804 -4.566 1.00 0.00 H new ATOM 0 HA GLN A 27 1.538 1.708 -5.990 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.850 0.564 -4.464 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.637 2.298 -4.597 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.650 2.052 -7.106 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.005 0.348 -6.899 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.596 2.364 -4.486 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.152 2.476 -5.317 1.00 0.00 H new ATOM 439 N PHE A 28 2.129 2.955 -3.861 1.00 0.00 N ATOM 440 CA PHE A 28 2.503 3.703 -2.654 1.00 0.00 C ATOM 441 C PHE A 28 1.327 4.304 -1.860 1.00 0.00 C ATOM 442 O PHE A 28 1.465 4.653 -0.687 1.00 0.00 O ATOM 443 CB PHE A 28 3.622 4.713 -2.949 1.00 0.00 C ATOM 444 CG PHE A 28 5.000 4.089 -3.084 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.502 3.745 -4.355 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.787 3.859 -1.939 1.00 0.00 C ATOM 447 CE1 PHE A 28 6.786 3.182 -4.479 1.00 0.00 C ATOM 448 CE2 PHE A 28 7.073 3.303 -2.064 1.00 0.00 C ATOM 449 CZ PHE A 28 7.573 2.965 -3.334 1.00 0.00 C ATOM 0 H PHE A 28 2.242 3.491 -4.722 1.00 0.00 H new ATOM 0 HA PHE A 28 2.903 2.959 -1.965 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.384 5.244 -3.870 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.647 5.455 -2.151 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.900 3.914 -5.236 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.402 4.110 -0.962 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.167 2.917 -5.454 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.677 3.136 -1.184 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.561 2.539 -3.430 1.00 0.00 H new ATOM 459 N GLU A 29 0.159 4.403 -2.506 1.00 0.00 N ATOM 460 CA GLU A 29 -1.112 4.873 -1.938 1.00 0.00 C ATOM 461 C GLU A 29 -2.127 3.720 -1.796 1.00 0.00 C ATOM 462 O GLU A 29 -2.143 2.788 -2.608 1.00 0.00 O ATOM 463 CB GLU A 29 -1.649 6.026 -2.810 1.00 0.00 C ATOM 464 CG GLU A 29 -2.943 6.688 -2.309 1.00 0.00 C ATOM 465 CD GLU A 29 -2.782 7.287 -0.898 1.00 0.00 C ATOM 466 OE1 GLU A 29 -2.983 6.551 0.096 1.00 0.00 O ATOM 467 OE2 GLU A 29 -2.443 8.491 -0.781 1.00 0.00 O ATOM 0 H GLU A 29 0.069 4.145 -3.489 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.946 5.248 -0.928 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.876 6.791 -2.886 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.822 5.646 -3.817 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.240 7.474 -3.004 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.746 5.951 -2.300 1.00 0.00 H new ATOM 474 N ARG A 30 -2.989 3.788 -0.774 1.00 0.00 N ATOM 475 CA ARG A 30 -3.961 2.744 -0.413 1.00 0.00 C ATOM 476 C ARG A 30 -4.993 2.494 -1.543 1.00 0.00 C ATOM 477 O ARG A 30 -5.683 3.437 -1.944 1.00 0.00 O ATOM 478 CB ARG A 30 -4.575 3.124 0.950 1.00 0.00 C ATOM 479 CG ARG A 30 -5.641 2.145 1.468 1.00 0.00 C ATOM 480 CD ARG A 30 -7.064 2.597 1.102 1.00 0.00 C ATOM 481 NE ARG A 30 -7.899 1.477 0.650 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.489 0.548 1.374 1.00 0.00 C ATOM 483 NH1 ARG A 30 -8.375 0.464 2.668 1.00 0.00 N ATOM 484 NH2 ARG A 30 -9.215 -0.351 0.785 1.00 0.00 N ATOM 0 H ARG A 30 -3.032 4.597 -0.154 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.471 1.777 -0.303 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.775 3.193 1.687 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.020 4.116 0.869 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.457 1.155 1.052 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.556 2.056 2.551 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.528 3.069 1.968 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.014 3.351 0.317 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.041 1.409 -0.358 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.804 1.141 3.175 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.856 -0.279 3.175 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.325 -0.334 -0.229 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.676 -1.075 1.336 1.00 0.00 H new ATOM 498 N PRO A 31 -5.111 1.261 -2.080 1.00 0.00 N ATOM 499 CA PRO A 31 -5.903 0.962 -3.279 1.00 0.00 C ATOM 500 C PRO A 31 -7.414 0.951 -3.001 1.00 0.00 C ATOM 501 O PRO A 31 -7.867 0.469 -1.961 1.00 0.00 O ATOM 502 CB PRO A 31 -5.393 -0.396 -3.778 1.00 0.00 C ATOM 503 CG PRO A 31 -4.958 -1.084 -2.488 1.00 0.00 C ATOM 504 CD PRO A 31 -4.390 0.067 -1.664 1.00 0.00 C ATOM 0 HA PRO A 31 -5.778 1.737 -4.036 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -6.173 -0.957 -4.293 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.564 -0.285 -4.478 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.796 -1.566 -1.985 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -4.211 -1.856 -2.674 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.523 -0.116 -0.598 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.320 0.179 -1.838 1.00 0.00 H new