USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 307 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 ARG N :NH3+ 164:sc=-0.00384 (180deg=-0.167) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.0641 X(o=-0.064,f=0) USER MOD Single : A 22 HIS : no HD1:sc= -2.83! C(o=-2.8!,f=-3.4!) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.547 F(o=-3.6!,f=-0.55) USER MOD Single : A 30 GLN :FLIP amide:sc= -0.355 F(o=-2.3!,f=-0.36) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= -0.408 K(o=-0.41,f=-2.4!) USER MOD Single : A 44 LYS NZ :NH3+ 155:sc= -0.158 (180deg=-0.639) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.486 -3.062 2.080 1.00 54.52 N ATOM 2 CA ARG A 1 -1.713 -2.703 1.378 1.00 63.15 C ATOM 3 C ARG A 1 -1.413 -1.789 0.193 1.00 15.32 C ATOM 4 O ARG A 1 -0.661 -0.821 0.316 1.00 34.53 O ATOM 5 CB ARG A 1 -2.690 -2.015 2.332 1.00 31.34 C ATOM 6 CG ARG A 1 -2.102 -0.805 3.039 1.00 43.25 C ATOM 7 CD ARG A 1 -3.060 0.375 3.013 1.00 14.33 C ATOM 8 NE ARG A 1 -2.751 1.309 1.934 1.00 5.32 N ATOM 9 CZ ARG A 1 -3.566 2.284 1.549 1.00 14.42 C ATOM 10 NH1 ARG A 1 -4.735 2.452 2.153 1.00 41.54 N ATOM 11 NH2 ARG A 1 -3.214 3.094 0.559 1.00 44.10 N ATOM 0 H1 ARG A 1 -0.722 -3.447 3.017 1.00 54.52 H new ATOM 0 H2 ARG A 1 0.031 -3.779 1.531 1.00 54.52 H new ATOM 0 H3 ARG A 1 0.109 -2.217 2.193 1.00 54.52 H new ATOM 0 HA ARG A 1 -2.168 -3.619 1.003 1.00 63.15 H new ATOM 0 HB2 ARG A 1 -3.573 -1.705 1.773 1.00 31.34 H new ATOM 0 HB3 ARG A 1 -3.023 -2.735 3.079 1.00 31.34 H new ATOM 0 HG2 ARG A 1 -1.869 -1.063 4.072 1.00 43.25 H new ATOM 0 HG3 ARG A 1 -1.163 -0.524 2.561 1.00 43.25 H new ATOM 0 HD2 ARG A 1 -4.080 0.010 2.895 1.00 14.33 H new ATOM 0 HD3 ARG A 1 -3.016 0.898 3.968 1.00 14.33 H new ATOM 0 HE ARG A 1 -1.860 1.207 1.449 1.00 5.32 H new ATOM 0 HH11 ARG A 1 -5.009 1.832 2.915 1.00 41.54 H new ATOM 0 HH12 ARG A 1 -5.360 3.202 1.856 1.00 41.54 H new ATOM 0 HH21 ARG A 1 -2.316 2.968 0.092 1.00 44.10 H new ATOM 0 HH22 ARG A 1 -3.842 3.842 0.265 1.00 44.10 H new ATOM 25 N CYS A 2 -2.007 -2.102 -0.954 1.00 2.51 N ATOM 26 CA CYS A 2 -1.804 -1.310 -2.161 1.00 40.21 C ATOM 27 C CYS A 2 -2.751 -0.114 -2.193 1.00 12.12 C ATOM 28 O CYS A 2 -3.788 -0.114 -1.530 1.00 51.21 O ATOM 29 CB CYS A 2 -2.015 -2.175 -3.405 1.00 75.01 C ATOM 30 SG CYS A 2 -0.475 -2.635 -4.262 1.00 0.41 S ATOM 0 H CYS A 2 -2.633 -2.899 -1.073 1.00 2.51 H new ATOM 0 HA CYS A 2 -0.779 -0.939 -2.154 1.00 40.21 H new ATOM 0 HB2 CYS A 2 -2.543 -3.084 -3.117 1.00 75.01 H new ATOM 0 HB3 CYS A 2 -2.660 -1.639 -4.102 1.00 75.01 H new ATOM 35 N GLN A 3 -2.386 0.902 -2.968 1.00 14.42 N ATOM 36 CA GLN A 3 -3.203 2.104 -3.085 1.00 55.44 C ATOM 37 C GLN A 3 -4.374 1.876 -4.037 1.00 4.34 C ATOM 38 O GLN A 3 -4.610 0.756 -4.489 1.00 23.43 O ATOM 39 CB GLN A 3 -2.354 3.278 -3.575 1.00 41.24 C ATOM 40 CG GLN A 3 -2.402 4.489 -2.657 1.00 65.22 C ATOM 41 CD GLN A 3 -2.074 5.781 -3.378 1.00 41.53 C ATOM 42 OE1 GLN A 3 -2.969 6.518 -3.794 1.00 61.34 O ATOM 43 NE2 GLN A 3 -0.786 6.065 -3.530 1.00 65.10 N ATOM 0 H GLN A 3 -1.531 0.917 -3.524 1.00 14.42 H new ATOM 0 HA GLN A 3 -3.601 2.340 -2.098 1.00 55.44 H new ATOM 0 HB2 GLN A 3 -1.319 2.950 -3.676 1.00 41.24 H new ATOM 0 HB3 GLN A 3 -2.694 3.572 -4.568 1.00 41.24 H new ATOM 0 HG2 GLN A 3 -3.395 4.566 -2.215 1.00 65.22 H new ATOM 0 HG3 GLN A 3 -1.699 4.346 -1.837 1.00 65.22 H new ATOM 0 HE21 GLN A 3 -0.077 5.426 -3.170 1.00 65.10 H new ATOM 0 HE22 GLN A 3 -0.506 6.922 -4.007 1.00 65.10 H new ATOM 52 N TYR A 4 -5.103 2.945 -4.336 1.00 11.21 N ATOM 53 CA TYR A 4 -6.251 2.861 -5.231 1.00 43.14 C ATOM 54 C TYR A 4 -5.825 3.062 -6.683 1.00 13.44 C ATOM 55 O TYR A 4 -5.268 4.099 -7.040 1.00 3.10 O ATOM 56 CB TYR A 4 -7.302 3.904 -4.847 1.00 24.11 C ATOM 57 CG TYR A 4 -8.578 3.802 -5.651 1.00 11.11 C ATOM 58 CD1 TYR A 4 -9.245 2.590 -5.782 1.00 64.11 C ATOM 59 CD2 TYR A 4 -9.117 4.917 -6.280 1.00 52.31 C ATOM 60 CE1 TYR A 4 -10.411 2.492 -6.516 1.00 62.32 C ATOM 61 CE2 TYR A 4 -10.284 4.829 -7.015 1.00 24.21 C ATOM 62 CZ TYR A 4 -10.927 3.614 -7.130 1.00 65.02 C ATOM 63 OH TYR A 4 -12.088 3.521 -7.863 1.00 1.45 O ATOM 0 H TYR A 4 -4.920 3.880 -3.972 1.00 11.21 H new ATOM 0 HA TYR A 4 -6.684 1.866 -5.132 1.00 43.14 H new ATOM 0 HB2 TYR A 4 -7.540 3.796 -3.789 1.00 24.11 H new ATOM 0 HB3 TYR A 4 -6.878 4.900 -4.978 1.00 24.11 H new ATOM 0 HD1 TYR A 4 -8.845 1.709 -5.302 1.00 64.11 H new ATOM 0 HD2 TYR A 4 -8.615 5.869 -6.193 1.00 52.31 H new ATOM 0 HE1 TYR A 4 -10.916 1.542 -6.609 1.00 62.32 H new ATOM 0 HE2 TYR A 4 -10.690 5.706 -7.496 1.00 24.21 H new ATOM 0 HH TYR A 4 -12.316 4.401 -8.228 1.00 1.45 H new ATOM 73 N GLY A 5 -6.094 2.061 -7.516 1.00 11.44 N ATOM 74 CA GLY A 5 -5.734 2.147 -8.919 1.00 25.12 C ATOM 75 C GLY A 5 -4.638 1.170 -9.296 1.00 71.35 C ATOM 76 O GLY A 5 -3.973 1.337 -10.319 1.00 13.31 O ATOM 0 H GLY A 5 -6.555 1.193 -7.244 1.00 11.44 H new ATOM 0 HA2 GLY A 5 -6.616 1.953 -9.530 1.00 25.12 H new ATOM 0 HA3 GLY A 5 -5.406 3.162 -9.146 1.00 25.12 H new ATOM 80 N TRP A 6 -4.449 0.148 -8.470 1.00 24.13 N ATOM 81 CA TRP A 6 -3.424 -0.859 -8.722 1.00 31.30 C ATOM 82 C TRP A 6 -3.803 -2.192 -8.086 1.00 22.12 C ATOM 83 O TRP A 6 -3.136 -2.661 -7.164 1.00 0.33 O ATOM 84 CB TRP A 6 -2.073 -0.388 -8.182 1.00 62.13 C ATOM 85 CG TRP A 6 -1.474 0.733 -8.977 1.00 62.40 C ATOM 86 CD1 TRP A 6 -1.177 1.988 -8.529 1.00 24.24 C ATOM 87 CD2 TRP A 6 -1.101 0.699 -10.359 1.00 52.40 C ATOM 88 NE1 TRP A 6 -0.642 2.737 -9.549 1.00 2.13 N ATOM 89 CE2 TRP A 6 -0.584 1.969 -10.682 1.00 11.44 C ATOM 90 CE3 TRP A 6 -1.152 -0.280 -11.355 1.00 10.33 C ATOM 91 CZ2 TRP A 6 -0.123 2.283 -11.958 1.00 15.05 C ATOM 92 CZ3 TRP A 6 -0.695 0.033 -12.621 1.00 2.24 C ATOM 93 CH2 TRP A 6 -0.185 1.305 -12.913 1.00 52.30 C ATOM 0 H TRP A 6 -4.992 -0.006 -7.620 1.00 24.13 H new ATOM 0 HA TRP A 6 -3.347 -1.001 -9.800 1.00 31.30 H new ATOM 0 HB2 TRP A 6 -2.195 -0.066 -7.148 1.00 62.13 H new ATOM 0 HB3 TRP A 6 -1.380 -1.229 -8.174 1.00 62.13 H new ATOM 0 HD1 TRP A 6 -1.339 2.340 -7.521 1.00 24.24 H new ATOM 0 HE1 TRP A 6 -0.337 3.708 -9.475 1.00 2.13 H new ATOM 0 HE3 TRP A 6 -1.542 -1.264 -11.139 1.00 10.33 H new ATOM 0 HZ2 TRP A 6 0.269 3.263 -12.186 1.00 15.05 H new ATOM 0 HZ3 TRP A 6 -0.732 -0.716 -13.399 1.00 2.24 H new ATOM 0 HH2 TRP A 6 0.166 1.518 -13.912 1.00 52.30 H new ATOM 104 N GLN A 7 -4.876 -2.797 -8.584 1.00 71.23 N ATOM 105 CA GLN A 7 -5.342 -4.077 -8.063 1.00 14.42 C ATOM 106 C GLN A 7 -4.937 -5.221 -8.986 1.00 55.00 C ATOM 107 O GLN A 7 -4.314 -5.003 -10.024 1.00 75.53 O ATOM 108 CB GLN A 7 -6.862 -4.058 -7.891 1.00 12.32 C ATOM 109 CG GLN A 7 -7.624 -4.150 -9.203 1.00 12.41 C ATOM 110 CD GLN A 7 -9.127 -4.178 -9.004 1.00 41.45 C ATOM 111 OE1 GLN A 7 -9.634 -3.780 -7.955 1.00 24.11 O ATOM 112 NE2 GLN A 7 -9.849 -4.648 -10.014 1.00 70.45 N ATOM 0 H GLN A 7 -5.439 -2.422 -9.347 1.00 71.23 H new ATOM 0 HA GLN A 7 -4.875 -4.237 -7.091 1.00 14.42 H new ATOM 0 HB2 GLN A 7 -7.157 -4.889 -7.250 1.00 12.32 H new ATOM 0 HB3 GLN A 7 -7.150 -3.141 -7.377 1.00 12.32 H new ATOM 0 HG2 GLN A 7 -7.360 -3.300 -9.832 1.00 12.41 H new ATOM 0 HG3 GLN A 7 -7.315 -5.049 -9.736 1.00 12.41 H new ATOM 0 HE21 GLN A 7 -9.387 -4.967 -10.866 1.00 70.45 H new ATOM 0 HE22 GLN A 7 -10.865 -4.690 -9.938 1.00 70.45 H new ATOM 121 N GLY A 8 -5.296 -6.442 -8.600 1.00 2.22 N ATOM 122 CA GLY A 8 -4.961 -7.603 -9.404 1.00 2.52 C ATOM 123 C GLY A 8 -3.902 -8.471 -8.755 1.00 25.21 C ATOM 124 O GLY A 8 -3.932 -8.701 -7.545 1.00 43.31 O ATOM 0 H GLY A 8 -5.813 -6.648 -7.745 1.00 2.22 H new ATOM 0 HA2 GLY A 8 -5.860 -8.196 -9.572 1.00 2.52 H new ATOM 0 HA3 GLY A 8 -4.608 -7.275 -10.382 1.00 2.52 H new ATOM 128 N LEU A 9 -2.963 -8.957 -9.560 1.00 30.34 N ATOM 129 CA LEU A 9 -1.890 -9.808 -9.057 1.00 4.31 C ATOM 130 C LEU A 9 -0.642 -8.986 -8.750 1.00 40.30 C ATOM 131 O LEU A 9 -0.016 -8.429 -9.652 1.00 42.40 O ATOM 132 CB LEU A 9 -1.557 -10.899 -10.076 1.00 73.10 C ATOM 133 CG LEU A 9 -1.904 -12.330 -9.664 1.00 71.21 C ATOM 134 CD1 LEU A 9 -1.100 -12.743 -8.441 1.00 61.53 C ATOM 135 CD2 LEU A 9 -3.396 -12.460 -9.392 1.00 62.35 C ATOM 0 H LEU A 9 -2.923 -8.776 -10.563 1.00 30.34 H new ATOM 0 HA LEU A 9 -2.233 -10.274 -8.133 1.00 4.31 H new ATOM 0 HB2 LEU A 9 -2.080 -10.673 -11.005 1.00 73.10 H new ATOM 0 HB3 LEU A 9 -0.490 -10.853 -10.292 1.00 73.10 H new ATOM 0 HG LEU A 9 -1.645 -12.997 -10.486 1.00 71.21 H new ATOM 0 HD11 LEU A 9 -1.360 -13.764 -8.162 1.00 61.53 H new ATOM 0 HD12 LEU A 9 -0.036 -12.689 -8.670 1.00 61.53 H new ATOM 0 HD13 LEU A 9 -1.327 -12.072 -7.613 1.00 61.53 H new ATOM 0 HD21 LEU A 9 -3.625 -13.485 -9.100 1.00 62.35 H new ATOM 0 HD22 LEU A 9 -3.680 -11.782 -8.587 1.00 62.35 H new ATOM 0 HD23 LEU A 9 -3.954 -12.207 -10.294 1.00 62.35 H new ATOM 147 N TYR A 10 -0.285 -8.916 -7.472 1.00 73.24 N ATOM 148 CA TYR A 10 0.888 -8.162 -7.046 1.00 73.23 C ATOM 149 C TYR A 10 0.804 -6.713 -7.517 1.00 25.33 C ATOM 150 O TYR A 10 1.824 -6.047 -7.699 1.00 22.43 O ATOM 151 CB TYR A 10 2.162 -8.813 -7.586 1.00 62.04 C ATOM 152 CG TYR A 10 2.416 -10.197 -7.034 1.00 22.33 C ATOM 153 CD1 TYR A 10 1.885 -11.322 -7.653 1.00 65.13 C ATOM 154 CD2 TYR A 10 3.186 -10.381 -5.892 1.00 12.54 C ATOM 155 CE1 TYR A 10 2.114 -12.589 -7.152 1.00 2.23 C ATOM 156 CE2 TYR A 10 3.421 -11.643 -5.384 1.00 20.52 C ATOM 157 CZ TYR A 10 2.883 -12.744 -6.017 1.00 70.31 C ATOM 158 OH TYR A 10 3.114 -14.004 -5.514 1.00 32.05 O ATOM 0 H TYR A 10 -0.791 -9.372 -6.713 1.00 73.24 H new ATOM 0 HA TYR A 10 0.918 -8.170 -5.956 1.00 73.23 H new ATOM 0 HB2 TYR A 10 2.098 -8.871 -8.673 1.00 62.04 H new ATOM 0 HB3 TYR A 10 3.014 -8.175 -7.350 1.00 62.04 H new ATOM 0 HD1 TYR A 10 1.283 -11.204 -8.542 1.00 65.13 H new ATOM 0 HD2 TYR A 10 3.608 -9.521 -5.393 1.00 12.54 H new ATOM 0 HE1 TYR A 10 1.694 -13.453 -7.646 1.00 2.23 H new ATOM 0 HE2 TYR A 10 4.023 -11.767 -4.496 1.00 20.52 H new ATOM 0 HH TYR A 10 3.674 -13.939 -4.713 1.00 32.05 H new ATOM 168 N CYS A 11 -0.418 -6.231 -7.711 1.00 52.34 N ATOM 169 CA CYS A 11 -0.638 -4.861 -8.160 1.00 62.24 C ATOM 170 C CYS A 11 0.180 -4.562 -9.414 1.00 14.13 C ATOM 171 O CYS A 11 1.167 -3.828 -9.363 1.00 30.30 O ATOM 172 CB CYS A 11 -0.271 -3.874 -7.051 1.00 2.40 C ATOM 173 SG CYS A 11 -0.989 -4.279 -5.427 1.00 31.32 S ATOM 0 H CYS A 11 -1.272 -6.769 -7.564 1.00 52.34 H new ATOM 0 HA CYS A 11 -1.695 -4.749 -8.401 1.00 62.24 H new ATOM 0 HB2 CYS A 11 0.814 -3.837 -6.957 1.00 2.40 H new ATOM 0 HB3 CYS A 11 -0.600 -2.877 -7.343 1.00 2.40 H new ATOM 178 N ASP A 12 -0.239 -5.135 -10.537 1.00 10.32 N ATOM 179 CA ASP A 12 0.453 -4.929 -11.804 1.00 54.21 C ATOM 180 C ASP A 12 -0.538 -4.599 -12.916 1.00 62.25 C ATOM 181 O ASP A 12 -0.422 -5.101 -14.035 1.00 1.02 O ATOM 182 CB ASP A 12 1.261 -6.173 -12.176 1.00 43.41 C ATOM 183 CG ASP A 12 2.312 -5.886 -13.230 1.00 44.23 C ATOM 184 OD1 ASP A 12 3.170 -5.010 -12.991 1.00 22.05 O ATOM 185 OD2 ASP A 12 2.278 -6.538 -14.295 1.00 11.43 O ATOM 0 H ASP A 12 -1.054 -5.745 -10.596 1.00 10.32 H new ATOM 0 HA ASP A 12 1.133 -4.086 -11.686 1.00 54.21 H new ATOM 0 HB2 ASP A 12 1.745 -6.569 -11.283 1.00 43.41 H new ATOM 0 HB3 ASP A 12 0.585 -6.946 -12.542 1.00 43.41 H new ATOM 190 N LYS A 13 -1.513 -3.753 -12.602 1.00 20.31 N ATOM 191 CA LYS A 13 -2.525 -3.356 -13.574 1.00 4.43 C ATOM 192 C LYS A 13 -3.290 -2.128 -13.091 1.00 35.15 C ATOM 193 O LYS A 13 -3.596 -2.002 -11.904 1.00 52.34 O ATOM 194 CB LYS A 13 -3.497 -4.509 -13.829 1.00 35.01 C ATOM 195 CG LYS A 13 -3.183 -5.303 -15.085 1.00 30.43 C ATOM 196 CD LYS A 13 -4.449 -5.702 -15.824 1.00 52.12 C ATOM 197 CE LYS A 13 -4.157 -6.076 -17.269 1.00 45.32 C ATOM 198 NZ LYS A 13 -5.049 -7.166 -17.752 1.00 2.12 N ATOM 0 H LYS A 13 -1.624 -3.329 -11.681 1.00 20.31 H new ATOM 0 HA LYS A 13 -2.019 -3.104 -14.506 1.00 4.43 H new ATOM 0 HB2 LYS A 13 -3.483 -5.181 -12.971 1.00 35.01 H new ATOM 0 HB3 LYS A 13 -4.509 -4.110 -13.905 1.00 35.01 H new ATOM 0 HG2 LYS A 13 -2.549 -4.709 -15.743 1.00 30.43 H new ATOM 0 HG3 LYS A 13 -2.619 -6.197 -14.820 1.00 30.43 H new ATOM 0 HD2 LYS A 13 -4.917 -6.545 -15.316 1.00 52.12 H new ATOM 0 HD3 LYS A 13 -5.162 -4.878 -15.797 1.00 52.12 H new ATOM 0 HE2 LYS A 13 -4.281 -5.198 -17.903 1.00 45.32 H new ATOM 0 HE3 LYS A 13 -3.117 -6.391 -17.359 1.00 45.32 H new ATOM 0 HZ1 LYS A 13 -4.818 -7.391 -18.741 1.00 2.12 H new ATOM 0 HZ2 LYS A 13 -4.913 -8.012 -17.163 1.00 2.12 H new ATOM 0 HZ3 LYS A 13 -6.040 -6.857 -17.690 1.00 2.12 H new ATOM 212 N CYS A 14 -3.599 -1.226 -14.017 1.00 20.55 N ATOM 213 CA CYS A 14 -4.330 -0.009 -13.686 1.00 32.41 C ATOM 214 C CYS A 14 -5.821 -0.178 -13.965 1.00 0.32 C ATOM 215 O CYS A 14 -6.534 0.800 -14.192 1.00 74.11 O ATOM 216 CB CYS A 14 -3.781 1.174 -14.485 1.00 61.35 C ATOM 217 SG CYS A 14 -4.197 1.130 -16.259 1.00 24.15 S ATOM 0 H CYS A 14 -3.354 -1.315 -15.003 1.00 20.55 H new ATOM 0 HA CYS A 14 -4.197 0.187 -12.622 1.00 32.41 H new ATOM 0 HB2 CYS A 14 -4.166 2.099 -14.055 1.00 61.35 H new ATOM 0 HB3 CYS A 14 -2.697 1.200 -14.377 1.00 61.35 H new ATOM 222 N ILE A 15 -6.284 -1.423 -13.945 1.00 41.04 N ATOM 223 CA ILE A 15 -7.689 -1.719 -14.195 1.00 32.04 C ATOM 224 C ILE A 15 -8.167 -1.068 -15.488 1.00 51.01 C ATOM 225 O ILE A 15 -8.849 -0.043 -15.481 1.00 45.43 O ATOM 226 CB ILE A 15 -8.580 -1.241 -13.033 1.00 1.22 C ATOM 227 CG1 ILE A 15 -7.817 -1.323 -11.709 1.00 61.11 C ATOM 228 CG2 ILE A 15 -9.855 -2.068 -12.968 1.00 30.12 C ATOM 229 CD1 ILE A 15 -8.651 -0.941 -10.506 1.00 42.03 C ATOM 0 H ILE A 15 -5.707 -2.243 -13.758 1.00 41.04 H new ATOM 0 HA ILE A 15 -7.772 -2.802 -14.285 1.00 32.04 H new ATOM 0 HB ILE A 15 -8.854 -0.201 -13.209 1.00 1.22 H new ATOM 0 HG12 ILE A 15 -7.445 -2.339 -11.575 1.00 61.11 H new ATOM 0 HG13 ILE A 15 -6.946 -0.669 -11.760 1.00 61.11 H new ATOM 0 HG21 ILE A 15 -10.474 -1.718 -12.142 1.00 30.12 H new ATOM 0 HG22 ILE A 15 -10.405 -1.963 -13.903 1.00 30.12 H new ATOM 0 HG23 ILE A 15 -9.601 -3.117 -12.812 1.00 30.12 H new ATOM 0 HD11 ILE A 15 -8.046 -1.022 -9.603 1.00 42.03 H new ATOM 0 HD12 ILE A 15 -9.001 0.085 -10.617 1.00 42.03 H new ATOM 0 HD13 ILE A 15 -9.508 -1.610 -10.430 1.00 42.03 H new ATOM 241 N PRO A 16 -7.804 -1.677 -16.626 1.00 61.35 N ATOM 242 CA PRO A 16 -8.187 -1.176 -17.950 1.00 3.23 C ATOM 243 C PRO A 16 -9.678 -1.340 -18.223 1.00 1.23 C ATOM 244 O PRO A 16 -10.248 -0.634 -19.056 1.00 31.43 O ATOM 245 CB PRO A 16 -7.369 -2.045 -18.909 1.00 2.35 C ATOM 246 CG PRO A 16 -7.112 -3.303 -18.154 1.00 34.30 C ATOM 247 CD PRO A 16 -6.992 -2.903 -16.710 1.00 31.05 C ATOM 0 HA PRO A 16 -7.995 -0.108 -18.052 1.00 3.23 H new ATOM 0 HB2 PRO A 16 -7.917 -2.241 -19.831 1.00 2.35 H new ATOM 0 HB3 PRO A 16 -6.437 -1.555 -19.190 1.00 2.35 H new ATOM 0 HG2 PRO A 16 -7.925 -4.016 -18.295 1.00 34.30 H new ATOM 0 HG3 PRO A 16 -6.199 -3.787 -18.502 1.00 34.30 H new ATOM 0 HD2 PRO A 16 -7.368 -3.680 -16.045 1.00 31.05 H new ATOM 0 HD3 PRO A 16 -5.955 -2.718 -16.429 1.00 31.05 H new ATOM 255 N HIS A 17 -10.305 -2.275 -17.516 1.00 11.44 N ATOM 256 CA HIS A 17 -11.732 -2.530 -17.681 1.00 65.14 C ATOM 257 C HIS A 17 -12.525 -1.228 -17.637 1.00 75.05 C ATOM 258 O HIS A 17 -13.167 -0.831 -18.610 1.00 42.44 O ATOM 259 CB HIS A 17 -12.230 -3.482 -16.594 1.00 34.11 C ATOM 260 CG HIS A 17 -12.436 -4.886 -17.075 1.00 2.43 C ATOM 261 ND1 HIS A 17 -13.481 -5.680 -16.653 1.00 21.21 N ATOM 262 CD2 HIS A 17 -11.724 -5.635 -17.948 1.00 63.50 C ATOM 263 CE1 HIS A 17 -13.402 -6.859 -17.245 1.00 3.33 C ATOM 264 NE2 HIS A 17 -12.344 -6.857 -18.036 1.00 73.32 N ATOM 0 H HIS A 17 -9.848 -2.868 -16.824 1.00 11.44 H new ATOM 0 HA HIS A 17 -11.883 -2.993 -18.656 1.00 65.14 H new ATOM 0 HB2 HIS A 17 -11.513 -3.490 -15.773 1.00 34.11 H new ATOM 0 HB3 HIS A 17 -13.170 -3.103 -16.193 1.00 34.11 H new ATOM 0 HD2 HIS A 17 -10.834 -5.329 -18.477 1.00 63.50 H new ATOM 0 HE1 HIS A 17 -14.086 -7.683 -17.106 1.00 3.33 H new ATOM 0 HE2 HIS A 17 -12.037 -7.637 -18.618 1.00 73.32 H new ATOM 272 N PRO A 18 -12.484 -0.547 -16.483 1.00 25.35 N ATOM 273 CA PRO A 18 -13.194 0.720 -16.284 1.00 64.32 C ATOM 274 C PRO A 18 -12.582 1.860 -17.092 1.00 21.45 C ATOM 275 O PRO A 18 -11.784 2.640 -16.575 1.00 42.51 O ATOM 276 CB PRO A 18 -13.037 0.983 -14.784 1.00 73.13 C ATOM 277 CG PRO A 18 -11.796 0.255 -14.399 1.00 72.52 C ATOM 278 CD PRO A 18 -11.739 -0.962 -15.281 1.00 52.14 C ATOM 0 HA PRO A 18 -14.231 0.662 -16.614 1.00 64.32 H new ATOM 0 HB2 PRO A 18 -12.951 2.050 -14.576 1.00 73.13 H new ATOM 0 HB3 PRO A 18 -13.899 0.618 -14.226 1.00 73.13 H new ATOM 0 HG2 PRO A 18 -10.916 0.882 -14.542 1.00 72.52 H new ATOM 0 HG3 PRO A 18 -11.820 -0.027 -13.346 1.00 72.52 H new ATOM 0 HD2 PRO A 18 -10.712 -1.237 -15.520 1.00 52.14 H new ATOM 0 HD3 PRO A 18 -12.198 -1.827 -14.802 1.00 52.14 H new ATOM 286 N GLY A 19 -12.962 1.949 -18.362 1.00 53.45 N ATOM 287 CA GLY A 19 -12.441 2.997 -19.220 1.00 53.54 C ATOM 288 C GLY A 19 -11.989 2.472 -20.568 1.00 64.12 C ATOM 289 O GLY A 19 -12.476 2.911 -21.610 1.00 51.41 O ATOM 0 H GLY A 19 -13.621 1.314 -18.812 1.00 53.45 H new ATOM 0 HA2 GLY A 19 -13.209 3.756 -19.368 1.00 53.54 H new ATOM 0 HA3 GLY A 19 -11.602 3.485 -18.724 1.00 53.54 H new ATOM 293 N CYS A 20 -11.052 1.529 -20.550 1.00 10.52 N ATOM 294 CA CYS A 20 -10.531 0.944 -21.779 1.00 41.42 C ATOM 295 C CYS A 20 -11.168 -0.417 -22.046 1.00 45.53 C ATOM 296 O CYS A 20 -12.087 -0.833 -21.342 1.00 54.10 O ATOM 297 CB CYS A 20 -9.010 0.801 -21.696 1.00 30.44 C ATOM 298 SG CYS A 20 -8.134 2.359 -21.346 1.00 0.10 S ATOM 0 H CYS A 20 -10.638 1.154 -19.697 1.00 10.52 H new ATOM 0 HA CYS A 20 -10.781 1.611 -22.604 1.00 41.42 H new ATOM 0 HB2 CYS A 20 -8.766 0.077 -20.919 1.00 30.44 H new ATOM 0 HB3 CYS A 20 -8.642 0.394 -22.638 1.00 30.44 H new ATOM 303 N VAL A 21 -10.671 -1.106 -23.069 1.00 1.51 N ATOM 304 CA VAL A 21 -11.189 -2.420 -23.429 1.00 13.21 C ATOM 305 C VAL A 21 -10.057 -3.418 -23.643 1.00 3.42 C ATOM 306 O VAL A 21 -10.109 -4.547 -23.155 1.00 32.04 O ATOM 307 CB VAL A 21 -12.048 -2.354 -24.706 1.00 14.24 C ATOM 308 CG1 VAL A 21 -12.701 -3.700 -24.981 1.00 22.14 C ATOM 309 CG2 VAL A 21 -13.097 -1.259 -24.585 1.00 53.54 C ATOM 0 H VAL A 21 -9.910 -0.775 -23.663 1.00 1.51 H new ATOM 0 HA VAL A 21 -11.811 -2.753 -22.598 1.00 13.21 H new ATOM 0 HB VAL A 21 -11.399 -2.113 -25.548 1.00 14.24 H new ATOM 0 HG11 VAL A 21 -13.304 -3.634 -25.887 1.00 22.14 H new ATOM 0 HG12 VAL A 21 -11.929 -4.458 -25.113 1.00 22.14 H new ATOM 0 HG13 VAL A 21 -13.339 -3.974 -24.140 1.00 22.14 H new ATOM 0 HG21 VAL A 21 -13.695 -1.226 -25.496 1.00 53.54 H new ATOM 0 HG22 VAL A 21 -13.744 -1.468 -23.733 1.00 53.54 H new ATOM 0 HG23 VAL A 21 -12.604 -0.298 -24.439 1.00 53.54 H new ATOM 319 N HIS A 22 -9.032 -2.993 -24.376 1.00 21.35 N ATOM 320 CA HIS A 22 -7.884 -3.850 -24.654 1.00 14.35 C ATOM 321 C HIS A 22 -6.593 -3.038 -24.673 1.00 43.12 C ATOM 322 O HIS A 22 -6.619 -1.813 -24.790 1.00 32.43 O ATOM 323 CB HIS A 22 -8.069 -4.568 -25.991 1.00 14.05 C ATOM 324 CG HIS A 22 -9.334 -5.367 -26.071 1.00 42.24 C ATOM 325 ND1 HIS A 22 -9.573 -6.479 -25.292 1.00 4.33 N ATOM 326 CD2 HIS A 22 -10.433 -5.208 -26.845 1.00 32.22 C ATOM 327 CE1 HIS A 22 -10.763 -6.971 -25.583 1.00 55.33 C ATOM 328 NE2 HIS A 22 -11.307 -6.218 -26.523 1.00 2.44 N ATOM 0 H HIS A 22 -8.973 -2.062 -24.788 1.00 21.35 H new ATOM 0 HA HIS A 22 -7.814 -4.592 -23.859 1.00 14.35 H new ATOM 0 HB2 HIS A 22 -8.063 -3.831 -26.794 1.00 14.05 H new ATOM 0 HB3 HIS A 22 -7.219 -5.230 -26.159 1.00 14.05 H new ATOM 0 HD2 HIS A 22 -10.593 -4.432 -27.579 1.00 32.22 H new ATOM 0 HE1 HIS A 22 -11.215 -7.841 -25.130 1.00 55.33 H new ATOM 0 HE2 HIS A 22 -12.226 -6.363 -26.941 1.00 2.44 H new ATOM 336 N GLY A 23 -5.463 -3.729 -24.558 1.00 22.24 N ATOM 337 CA GLY A 23 -4.177 -3.056 -24.563 1.00 53.25 C ATOM 338 C GLY A 23 -3.477 -3.132 -23.221 1.00 40.43 C ATOM 339 O GLY A 23 -3.716 -4.053 -22.440 1.00 72.02 O ATOM 0 H GLY A 23 -5.415 -4.743 -24.461 1.00 22.24 H new ATOM 0 HA2 GLY A 23 -3.540 -3.502 -25.327 1.00 53.25 H new ATOM 0 HA3 GLY A 23 -4.319 -2.010 -24.837 1.00 53.25 H new ATOM 343 N ILE A 24 -2.609 -2.162 -22.953 1.00 60.01 N ATOM 344 CA ILE A 24 -1.872 -2.124 -21.696 1.00 44.43 C ATOM 345 C ILE A 24 -1.872 -0.720 -21.101 1.00 51.44 C ATOM 346 O ILE A 24 -2.520 0.188 -21.624 1.00 33.23 O ATOM 347 CB ILE A 24 -0.416 -2.589 -21.883 1.00 65.24 C ATOM 348 CG1 ILE A 24 0.337 -1.625 -22.803 1.00 71.42 C ATOM 349 CG2 ILE A 24 -0.380 -4.003 -22.445 1.00 45.30 C ATOM 350 CD1 ILE A 24 1.801 -1.969 -22.971 1.00 15.53 C ATOM 0 H ILE A 24 -2.399 -1.393 -23.589 1.00 60.01 H new ATOM 0 HA ILE A 24 -2.378 -2.806 -21.013 1.00 44.43 H new ATOM 0 HB ILE A 24 0.076 -2.592 -20.911 1.00 65.24 H new ATOM 0 HG12 ILE A 24 -0.142 -1.622 -23.782 1.00 71.42 H new ATOM 0 HG13 ILE A 24 0.253 -0.614 -22.404 1.00 71.42 H new ATOM 0 HG21 ILE A 24 0.656 -4.318 -22.572 1.00 45.30 H new ATOM 0 HG22 ILE A 24 -0.884 -4.681 -21.756 1.00 45.30 H new ATOM 0 HG23 ILE A 24 -0.886 -4.024 -23.410 1.00 45.30 H new ATOM 0 HD11 ILE A 24 2.271 -1.244 -23.635 1.00 15.53 H new ATOM 0 HD12 ILE A 24 2.294 -1.944 -21.999 1.00 15.53 H new ATOM 0 HD13 ILE A 24 1.893 -2.967 -23.399 1.00 15.53 H new ATOM 362 N CYS A 25 -1.140 -0.547 -20.006 1.00 43.21 N ATOM 363 CA CYS A 25 -1.053 0.747 -19.340 1.00 34.15 C ATOM 364 C CYS A 25 0.063 0.749 -18.299 1.00 40.32 C ATOM 365 O CYS A 25 0.395 -0.288 -17.728 1.00 32.34 O ATOM 366 CB CYS A 25 -2.387 1.091 -18.673 1.00 70.33 C ATOM 367 SG CYS A 25 -2.766 0.083 -17.204 1.00 21.21 S ATOM 0 H CYS A 25 -0.598 -1.287 -19.561 1.00 43.21 H new ATOM 0 HA CYS A 25 -0.825 1.501 -20.093 1.00 34.15 H new ATOM 0 HB2 CYS A 25 -2.377 2.143 -18.386 1.00 70.33 H new ATOM 0 HB3 CYS A 25 -3.188 0.967 -19.402 1.00 70.33 H new ATOM 372 N ASN A 26 0.638 1.923 -18.059 1.00 41.23 N ATOM 373 CA ASN A 26 1.717 2.061 -17.088 1.00 44.32 C ATOM 374 C ASN A 26 1.297 2.965 -15.933 1.00 23.22 C ATOM 375 O ASN A 26 1.808 2.843 -14.820 1.00 44.41 O ATOM 376 CB ASN A 26 2.969 2.626 -17.763 1.00 23.03 C ATOM 377 CG ASN A 26 2.928 4.137 -17.886 1.00 30.10 C ATOM 378 OD1 ASN A 26 2.088 4.634 -18.786 1.00 13.23 O flip ATOM 379 ND2 ASN A 26 3.643 4.848 -17.180 1.00 41.15 N flip ATOM 0 H ASN A 26 0.375 2.792 -18.523 1.00 41.23 H new ATOM 0 HA ASN A 26 1.942 1.072 -16.689 1.00 44.32 H new ATOM 0 HB2 ASN A 26 3.850 2.335 -17.191 1.00 23.03 H new ATOM 0 HB3 ASN A 26 3.073 2.186 -18.755 1.00 23.03 H new ATOM 0 HD21 ASN A 26 4.274 4.422 -16.501 1.00 41.15 H new ATOM 0 HD22 ASN A 26 3.604 5.863 -17.274 1.00 41.15 H new ATOM 386 N GLU A 27 0.363 3.870 -16.206 1.00 73.10 N ATOM 387 CA GLU A 27 -0.126 4.794 -15.189 1.00 24.30 C ATOM 388 C GLU A 27 -1.533 4.413 -14.739 1.00 11.11 C ATOM 389 O GLU A 27 -2.257 3.691 -15.425 1.00 14.15 O ATOM 390 CB GLU A 27 -0.120 6.227 -15.725 1.00 62.10 C ATOM 391 CG GLU A 27 1.083 7.040 -15.277 1.00 23.52 C ATOM 392 CD GLU A 27 0.906 8.526 -15.518 1.00 71.02 C ATOM 393 OE1 GLU A 27 -0.235 9.017 -15.388 1.00 63.11 O ATOM 394 OE2 GLU A 27 1.909 9.198 -15.837 1.00 50.33 O ATOM 0 H GLU A 27 -0.070 3.983 -17.122 1.00 73.10 H new ATOM 0 HA GLU A 27 0.541 4.733 -14.329 1.00 24.30 H new ATOM 0 HB2 GLU A 27 -0.143 6.198 -16.814 1.00 62.10 H new ATOM 0 HB3 GLU A 27 -1.030 6.731 -15.400 1.00 62.10 H new ATOM 0 HG2 GLU A 27 1.259 6.866 -14.215 1.00 23.52 H new ATOM 0 HG3 GLU A 27 1.969 6.693 -15.808 1.00 23.52 H new ATOM 401 N PRO A 28 -1.931 4.909 -13.558 1.00 3.31 N ATOM 402 CA PRO A 28 -3.254 4.635 -12.989 1.00 4.11 C ATOM 403 C PRO A 28 -4.372 5.322 -13.765 1.00 11.01 C ATOM 404 O PRO A 28 -4.307 6.521 -14.035 1.00 2.30 O ATOM 405 CB PRO A 28 -3.156 5.207 -11.572 1.00 40.05 C ATOM 406 CG PRO A 28 -2.106 6.260 -11.661 1.00 12.42 C ATOM 407 CD PRO A 28 -1.120 5.777 -12.687 1.00 64.32 C ATOM 0 HA PRO A 28 -3.499 3.573 -13.019 1.00 4.11 H new ATOM 0 HB2 PRO A 28 -4.109 5.624 -11.247 1.00 40.05 H new ATOM 0 HB3 PRO A 28 -2.883 4.436 -10.852 1.00 40.05 H new ATOM 0 HG2 PRO A 28 -2.537 7.217 -11.955 1.00 12.42 H new ATOM 0 HG3 PRO A 28 -1.622 6.411 -10.696 1.00 12.42 H new ATOM 0 HD2 PRO A 28 -0.680 6.605 -13.243 1.00 64.32 H new ATOM 0 HD3 PRO A 28 -0.298 5.229 -12.227 1.00 64.32 H new ATOM 415 N TRP A 29 -5.397 4.555 -14.120 1.00 4.21 N ATOM 416 CA TRP A 29 -6.530 5.091 -14.865 1.00 11.30 C ATOM 417 C TRP A 29 -6.084 5.634 -16.218 1.00 74.24 C ATOM 418 O TRP A 29 -6.682 6.570 -16.748 1.00 73.24 O ATOM 419 CB TRP A 29 -7.219 6.195 -14.061 1.00 51.20 C ATOM 420 CG TRP A 29 -7.467 5.822 -12.631 1.00 35.41 C ATOM 421 CD1 TRP A 29 -7.173 6.568 -11.526 1.00 24.12 C ATOM 422 CD2 TRP A 29 -8.060 4.609 -12.152 1.00 41.24 C ATOM 423 NE1 TRP A 29 -7.546 5.892 -10.389 1.00 40.30 N ATOM 424 CE2 TRP A 29 -8.094 4.689 -10.746 1.00 64.34 C ATOM 425 CE3 TRP A 29 -8.567 3.465 -12.775 1.00 1.34 C ATOM 426 CZ2 TRP A 29 -8.613 3.667 -9.956 1.00 11.23 C ATOM 427 CZ3 TRP A 29 -9.082 2.452 -11.988 1.00 41.34 C ATOM 428 CH2 TRP A 29 -9.103 2.559 -10.591 1.00 63.33 C ATOM 0 H TRP A 29 -5.467 3.561 -13.904 1.00 4.21 H new ATOM 0 HA TRP A 29 -7.237 4.279 -15.035 1.00 11.30 H new ATOM 0 HB2 TRP A 29 -6.605 7.095 -14.093 1.00 51.20 H new ATOM 0 HB3 TRP A 29 -8.169 6.441 -14.535 1.00 51.20 H new ATOM 0 HD1 TRP A 29 -6.715 7.546 -11.543 1.00 24.12 H new ATOM 0 HE1 TRP A 29 -7.433 6.231 -9.434 1.00 40.30 H new ATOM 0 HE3 TRP A 29 -8.557 3.374 -13.851 1.00 1.34 H new ATOM 0 HZ2 TRP A 29 -8.628 3.746 -8.879 1.00 11.23 H new ATOM 0 HZ3 TRP A 29 -9.475 1.563 -12.458 1.00 41.34 H new ATOM 0 HH2 TRP A 29 -9.514 1.751 -10.004 1.00 63.33 H new ATOM 439 N GLN A 30 -5.032 5.040 -16.772 1.00 1.13 N ATOM 440 CA GLN A 30 -4.507 5.466 -18.064 1.00 30.42 C ATOM 441 C GLN A 30 -4.803 4.427 -19.141 1.00 34.05 C ATOM 442 O GLN A 30 -5.544 3.471 -18.909 1.00 20.12 O ATOM 443 CB GLN A 30 -2.999 5.706 -17.971 1.00 72.14 C ATOM 444 CG GLN A 30 -2.567 7.066 -18.495 1.00 64.35 C ATOM 445 CD GLN A 30 -1.768 6.969 -19.780 1.00 70.14 C ATOM 446 OE1 GLN A 30 -0.565 6.414 -19.690 1.00 61.22 O flip ATOM 447 NE2 GLN A 30 -2.227 7.389 -20.843 1.00 33.42 N flip ATOM 0 H GLN A 30 -4.527 4.263 -16.347 1.00 1.13 H new ATOM 0 HA GLN A 30 -5.000 6.398 -18.339 1.00 30.42 H new ATOM 0 HB2 GLN A 30 -2.688 5.611 -16.931 1.00 72.14 H new ATOM 0 HB3 GLN A 30 -2.480 4.928 -18.531 1.00 72.14 H new ATOM 0 HG2 GLN A 30 -3.450 7.682 -18.666 1.00 64.35 H new ATOM 0 HG3 GLN A 30 -1.968 7.570 -17.736 1.00 64.35 H new ATOM 0 HE21 GLN A 30 -3.156 7.809 -20.867 1.00 33.42 H new ATOM 0 HE22 GLN A 30 -1.678 7.317 -21.699 1.00 33.42 H new ATOM 456 N CYS A 31 -4.221 4.621 -20.319 1.00 22.10 N ATOM 457 CA CYS A 31 -4.422 3.702 -21.433 1.00 14.13 C ATOM 458 C CYS A 31 -3.270 3.794 -22.429 1.00 54.22 C ATOM 459 O CYS A 31 -2.770 4.882 -22.718 1.00 24.04 O ATOM 460 CB CYS A 31 -5.746 4.005 -22.137 1.00 73.44 C ATOM 461 SG CYS A 31 -6.649 2.523 -22.691 1.00 74.41 S ATOM 0 H CYS A 31 -3.606 5.407 -20.527 1.00 22.10 H new ATOM 0 HA CYS A 31 -4.453 2.688 -21.035 1.00 14.13 H new ATOM 0 HB2 CYS A 31 -6.383 4.574 -21.460 1.00 73.44 H new ATOM 0 HB3 CYS A 31 -5.549 4.641 -23.000 1.00 73.44 H new ATOM 466 N LEU A 32 -2.855 2.646 -22.952 1.00 60.13 N ATOM 467 CA LEU A 32 -1.762 2.596 -23.917 1.00 71.33 C ATOM 468 C LEU A 32 -2.060 1.592 -25.026 1.00 74.41 C ATOM 469 O LEU A 32 -2.211 0.396 -24.772 1.00 12.21 O ATOM 470 CB LEU A 32 -0.454 2.225 -23.217 1.00 4.42 C ATOM 471 CG LEU A 32 -0.024 3.140 -22.070 1.00 12.55 C ATOM 472 CD1 LEU A 32 1.281 2.655 -21.459 1.00 64.24 C ATOM 473 CD2 LEU A 32 0.113 4.576 -22.555 1.00 45.12 C ATOM 0 H LEU A 32 -3.258 1.737 -22.724 1.00 60.13 H new ATOM 0 HA LEU A 32 -1.660 3.585 -24.364 1.00 71.33 H new ATOM 0 HB2 LEU A 32 -0.547 1.210 -22.830 1.00 4.42 H new ATOM 0 HB3 LEU A 32 0.342 2.210 -23.962 1.00 4.42 H new ATOM 0 HG LEU A 32 -0.795 3.110 -21.300 1.00 12.55 H new ATOM 0 HD11 LEU A 32 1.570 3.319 -20.645 1.00 64.24 H new ATOM 0 HD12 LEU A 32 1.149 1.644 -21.073 1.00 64.24 H new ATOM 0 HD13 LEU A 32 2.061 2.654 -22.220 1.00 64.24 H new ATOM 0 HD21 LEU A 32 0.420 5.213 -21.725 1.00 45.12 H new ATOM 0 HD22 LEU A 32 0.863 4.623 -23.345 1.00 45.12 H new ATOM 0 HD23 LEU A 32 -0.845 4.922 -22.943 1.00 45.12 H new ATOM 485 N CYS A 33 -2.142 2.085 -26.257 1.00 73.33 N ATOM 486 CA CYS A 33 -2.421 1.232 -27.406 1.00 64.43 C ATOM 487 C CYS A 33 -1.685 1.732 -28.646 1.00 61.11 C ATOM 488 O CYS A 33 -1.156 2.843 -28.660 1.00 34.03 O ATOM 489 CB CYS A 33 -3.925 1.181 -27.678 1.00 53.42 C ATOM 490 SG CYS A 33 -4.706 2.819 -27.844 1.00 0.12 S ATOM 0 H CYS A 33 -2.019 3.072 -26.485 1.00 73.33 H new ATOM 0 HA CYS A 33 -2.067 0.227 -27.175 1.00 64.43 H new ATOM 0 HB2 CYS A 33 -4.099 0.613 -28.592 1.00 53.42 H new ATOM 0 HB3 CYS A 33 -4.412 0.638 -26.868 1.00 53.42 H new ATOM 495 N GLU A 34 -1.656 0.903 -29.685 1.00 52.12 N ATOM 496 CA GLU A 34 -0.985 1.262 -30.929 1.00 60.40 C ATOM 497 C GLU A 34 -1.821 2.253 -31.732 1.00 54.43 C ATOM 498 O GLU A 34 -2.987 2.498 -31.419 1.00 1.22 O ATOM 499 CB GLU A 34 -0.714 0.010 -31.767 1.00 5.40 C ATOM 500 CG GLU A 34 0.764 -0.305 -31.929 1.00 40.21 C ATOM 501 CD GLU A 34 1.020 -1.387 -32.960 1.00 31.11 C ATOM 502 OE1 GLU A 34 0.040 -1.991 -33.443 1.00 34.23 O ATOM 503 OE2 GLU A 34 2.202 -1.629 -33.284 1.00 34.42 O ATOM 0 H GLU A 34 -2.089 -0.021 -29.690 1.00 52.12 H new ATOM 0 HA GLU A 34 -0.036 1.735 -30.677 1.00 60.40 H new ATOM 0 HB2 GLU A 34 -1.210 -0.842 -31.303 1.00 5.40 H new ATOM 0 HB3 GLU A 34 -1.160 0.140 -32.753 1.00 5.40 H new ATOM 0 HG2 GLU A 34 1.295 0.601 -32.219 1.00 40.21 H new ATOM 0 HG3 GLU A 34 1.172 -0.620 -30.968 1.00 40.21 H new ATOM 510 N THR A 35 -1.218 2.823 -32.771 1.00 23.00 N ATOM 511 CA THR A 35 -1.905 3.789 -33.619 1.00 4.24 C ATOM 512 C THR A 35 -3.045 3.133 -34.389 1.00 24.34 C ATOM 513 O THR A 35 -4.005 3.795 -34.779 1.00 2.21 O ATOM 514 CB THR A 35 -0.936 4.447 -34.620 1.00 20.14 C ATOM 515 OG1 THR A 35 0.154 5.056 -33.919 1.00 12.24 O ATOM 516 CG2 THR A 35 -1.654 5.493 -35.459 1.00 65.25 C ATOM 0 H THR A 35 -0.254 2.632 -33.045 1.00 23.00 H new ATOM 0 HA THR A 35 -2.311 4.556 -32.959 1.00 4.24 H new ATOM 0 HB THR A 35 -0.552 3.672 -35.284 1.00 20.14 H new ATOM 0 HG1 THR A 35 0.766 5.470 -34.562 1.00 12.24 H new ATOM 0 HG21 THR A 35 -0.950 5.944 -36.158 1.00 65.25 H new ATOM 0 HG22 THR A 35 -2.465 5.021 -36.014 1.00 65.25 H new ATOM 0 HG23 THR A 35 -2.062 6.265 -34.807 1.00 65.25 H new ATOM 524 N ASN A 36 -2.932 1.826 -34.603 1.00 72.22 N ATOM 525 CA ASN A 36 -3.955 1.079 -35.327 1.00 42.30 C ATOM 526 C ASN A 36 -5.308 1.197 -34.633 1.00 12.52 C ATOM 527 O ASN A 36 -6.319 1.495 -35.269 1.00 13.43 O ATOM 528 CB ASN A 36 -3.555 -0.393 -35.443 1.00 31.04 C ATOM 529 CG ASN A 36 -3.177 -0.780 -36.859 1.00 73.13 C ATOM 530 OD1 ASN A 36 -3.765 -1.691 -37.443 1.00 44.25 O ATOM 531 ND2 ASN A 36 -2.192 -0.088 -37.419 1.00 3.13 N ATOM 0 H ASN A 36 -2.143 1.263 -34.286 1.00 72.22 H new ATOM 0 HA ASN A 36 -4.041 1.505 -36.327 1.00 42.30 H new ATOM 0 HB2 ASN A 36 -2.714 -0.591 -34.778 1.00 31.04 H new ATOM 0 HB3 ASN A 36 -4.382 -1.019 -35.107 1.00 31.04 H new ATOM 0 HD21 ASN A 36 -1.894 -0.303 -38.371 1.00 3.13 H new ATOM 0 HD22 ASN A 36 -1.733 0.659 -36.898 1.00 3.13 H new ATOM 538 N TRP A 37 -5.319 0.963 -33.326 1.00 24.42 N ATOM 539 CA TRP A 37 -6.548 1.043 -32.545 1.00 2.33 C ATOM 540 C TRP A 37 -7.168 2.432 -32.648 1.00 55.14 C ATOM 541 O TRP A 37 -8.296 2.585 -33.117 1.00 3.11 O ATOM 542 CB TRP A 37 -6.269 0.704 -31.080 1.00 4.14 C ATOM 543 CG TRP A 37 -5.831 -0.714 -30.871 1.00 72.33 C ATOM 544 CD1 TRP A 37 -4.608 -1.247 -31.166 1.00 15.52 C ATOM 545 CD2 TRP A 37 -6.614 -1.781 -30.325 1.00 74.12 C ATOM 546 NE1 TRP A 37 -4.584 -2.580 -30.836 1.00 34.23 N ATOM 547 CE2 TRP A 37 -5.802 -2.932 -30.317 1.00 75.23 C ATOM 548 CE3 TRP A 37 -7.922 -1.876 -29.840 1.00 44.23 C ATOM 549 CZ2 TRP A 37 -6.257 -4.160 -29.845 1.00 33.33 C ATOM 550 CZ3 TRP A 37 -8.372 -3.095 -29.372 1.00 24.41 C ATOM 551 CH2 TRP A 37 -7.541 -4.224 -29.376 1.00 33.21 C ATOM 0 H TRP A 37 -4.491 0.716 -32.784 1.00 24.42 H new ATOM 0 HA TRP A 37 -7.254 0.318 -32.950 1.00 2.33 H new ATOM 0 HB2 TRP A 37 -5.498 1.374 -30.700 1.00 4.14 H new ATOM 0 HB3 TRP A 37 -7.169 0.889 -30.494 1.00 4.14 H new ATOM 0 HD1 TRP A 37 -3.782 -0.700 -31.596 1.00 15.52 H new ATOM 0 HE1 TRP A 37 -3.788 -3.206 -30.958 1.00 34.23 H new ATOM 0 HE3 TRP A 37 -8.569 -1.011 -29.832 1.00 44.23 H new ATOM 0 HZ2 TRP A 37 -5.619 -5.032 -29.849 1.00 33.33 H new ATOM 0 HZ3 TRP A 37 -9.381 -3.180 -28.997 1.00 24.41 H new ATOM 0 HH2 TRP A 37 -7.922 -5.163 -29.002 1.00 33.21 H new ATOM 562 N GLY A 38 -6.425 3.443 -32.208 1.00 62.31 N ATOM 563 CA GLY A 38 -6.920 4.806 -32.261 1.00 22.23 C ATOM 564 C GLY A 38 -8.017 5.064 -31.248 1.00 35.44 C ATOM 565 O GLY A 38 -9.074 4.436 -31.294 1.00 33.43 O ATOM 0 H GLY A 38 -5.489 3.342 -31.816 1.00 62.31 H new ATOM 0 HA2 GLY A 38 -6.095 5.496 -32.082 1.00 22.23 H new ATOM 0 HA3 GLY A 38 -7.298 5.013 -33.262 1.00 22.23 H new ATOM 569 N GLY A 39 -7.766 5.990 -30.328 1.00 13.23 N ATOM 570 CA GLY A 39 -8.750 6.312 -29.311 1.00 32.34 C ATOM 571 C GLY A 39 -8.162 6.308 -27.913 1.00 54.15 C ATOM 572 O GLY A 39 -7.106 5.722 -27.680 1.00 62.10 O ATOM 0 H GLY A 39 -6.898 6.523 -30.269 1.00 13.23 H new ATOM 0 HA2 GLY A 39 -9.176 7.293 -29.520 1.00 32.34 H new ATOM 0 HA3 GLY A 39 -9.567 5.593 -29.360 1.00 32.34 H new ATOM 576 N GLN A 40 -8.847 6.965 -26.983 1.00 54.32 N ATOM 577 CA GLN A 40 -8.384 7.037 -25.602 1.00 55.14 C ATOM 578 C GLN A 40 -8.652 5.726 -24.870 1.00 2.42 C ATOM 579 O GLN A 40 -7.884 5.325 -23.994 1.00 74.30 O ATOM 580 CB GLN A 40 -9.071 8.193 -24.872 1.00 24.43 C ATOM 581 CG GLN A 40 -8.194 9.426 -24.724 1.00 63.53 C ATOM 582 CD GLN A 40 -7.596 9.877 -26.042 1.00 42.31 C ATOM 583 OE1 GLN A 40 -6.667 9.257 -26.561 1.00 34.20 O ATOM 584 NE2 GLN A 40 -8.126 10.964 -26.592 1.00 32.43 N ATOM 0 H GLN A 40 -9.724 7.455 -27.160 1.00 54.32 H new ATOM 0 HA GLN A 40 -7.308 7.212 -25.613 1.00 55.14 H new ATOM 0 HB2 GLN A 40 -9.978 8.465 -25.412 1.00 24.43 H new ATOM 0 HB3 GLN A 40 -9.379 7.855 -23.882 1.00 24.43 H new ATOM 0 HG2 GLN A 40 -8.784 10.238 -24.300 1.00 63.53 H new ATOM 0 HG3 GLN A 40 -7.391 9.214 -24.018 1.00 63.53 H new ATOM 0 HE21 GLN A 40 -8.895 11.447 -26.128 1.00 32.43 H new ATOM 0 HE22 GLN A 40 -7.764 11.315 -27.478 1.00 32.43 H new ATOM 593 N LEU A 41 -9.744 5.064 -25.233 1.00 73.30 N ATOM 594 CA LEU A 41 -10.114 3.797 -24.610 1.00 4.40 C ATOM 595 C LEU A 41 -9.436 2.626 -25.314 1.00 54.03 C ATOM 596 O LEU A 41 -9.152 1.598 -24.699 1.00 0.01 O ATOM 597 CB LEU A 41 -11.632 3.616 -24.639 1.00 72.20 C ATOM 598 CG LEU A 41 -12.463 4.863 -24.334 1.00 72.42 C ATOM 599 CD1 LEU A 41 -13.945 4.521 -24.299 1.00 43.20 C ATOM 600 CD2 LEU A 41 -12.026 5.486 -23.016 1.00 71.34 C ATOM 0 H LEU A 41 -10.389 5.383 -25.956 1.00 73.30 H new ATOM 0 HA LEU A 41 -9.777 3.818 -23.574 1.00 4.40 H new ATOM 0 HB2 LEU A 41 -11.915 3.248 -25.625 1.00 72.20 H new ATOM 0 HB3 LEU A 41 -11.899 2.841 -23.920 1.00 72.20 H new ATOM 0 HG LEU A 41 -12.297 5.590 -25.129 1.00 72.42 H new ATOM 0 HD11 LEU A 41 -14.521 5.420 -24.081 1.00 43.20 H new ATOM 0 HD12 LEU A 41 -14.249 4.121 -25.266 1.00 43.20 H new ATOM 0 HD13 LEU A 41 -14.128 3.776 -23.525 1.00 43.20 H new ATOM 0 HD21 LEU A 41 -12.628 6.372 -22.815 1.00 71.34 H new ATOM 0 HD22 LEU A 41 -12.162 4.765 -22.210 1.00 71.34 H new ATOM 0 HD23 LEU A 41 -10.975 5.768 -23.078 1.00 71.34 H new ATOM 612 N CYS A 42 -9.179 2.789 -26.608 1.00 24.04 N ATOM 613 CA CYS A 42 -8.533 1.747 -27.396 1.00 70.34 C ATOM 614 C CYS A 42 -9.402 0.494 -27.457 1.00 61.33 C ATOM 615 O CYS A 42 -9.062 -0.539 -26.879 1.00 40.32 O ATOM 616 CB CYS A 42 -7.165 1.404 -26.804 1.00 63.52 C ATOM 617 SG CYS A 42 -6.129 2.856 -26.434 1.00 72.11 S ATOM 0 H CYS A 42 -9.409 3.633 -27.133 1.00 24.04 H new ATOM 0 HA CYS A 42 -8.398 2.124 -28.410 1.00 70.34 H new ATOM 0 HB2 CYS A 42 -7.311 0.832 -25.888 1.00 63.52 H new ATOM 0 HB3 CYS A 42 -6.631 0.758 -27.501 1.00 63.52 H new ATOM 622 N ASP A 43 -10.524 0.593 -28.161 1.00 71.43 N ATOM 623 CA ASP A 43 -11.442 -0.532 -28.300 1.00 24.45 C ATOM 624 C ASP A 43 -11.509 -1.004 -29.749 1.00 24.23 C ATOM 625 O ASP A 43 -11.733 -2.184 -30.019 1.00 74.13 O ATOM 626 CB ASP A 43 -12.838 -0.142 -27.812 1.00 61.12 C ATOM 627 CG ASP A 43 -13.444 0.981 -28.630 1.00 45.52 C ATOM 628 OD1 ASP A 43 -13.058 2.149 -28.411 1.00 33.32 O ATOM 629 OD2 ASP A 43 -14.303 0.694 -29.489 1.00 74.32 O ATOM 0 H ASP A 43 -10.820 1.441 -28.645 1.00 71.43 H new ATOM 0 HA ASP A 43 -11.068 -1.352 -27.687 1.00 24.45 H new ATOM 0 HB2 ASP A 43 -13.492 -1.013 -27.856 1.00 61.12 H new ATOM 0 HB3 ASP A 43 -12.783 0.163 -26.767 1.00 61.12 H new ATOM 634 N LYS A 44 -11.313 -0.075 -30.678 1.00 1.32 N ATOM 635 CA LYS A 44 -11.351 -0.394 -32.100 1.00 4.10 C ATOM 636 C LYS A 44 -9.949 -0.365 -32.701 1.00 51.14 C ATOM 637 O LYS A 44 -9.784 -0.443 -33.919 1.00 22.20 O ATOM 638 CB LYS A 44 -12.256 0.593 -32.841 1.00 63.43 C ATOM 639 CG LYS A 44 -11.770 2.030 -32.776 1.00 54.41 C ATOM 640 CD LYS A 44 -12.726 2.906 -31.983 1.00 50.11 C ATOM 641 CE LYS A 44 -12.520 4.380 -32.294 1.00 43.54 C ATOM 642 NZ LYS A 44 -12.813 4.692 -33.721 1.00 1.53 N ATOM 0 H LYS A 44 -11.126 0.906 -30.471 1.00 1.32 H new ATOM 0 HA LYS A 44 -11.754 -1.401 -32.211 1.00 4.10 H new ATOM 0 HB2 LYS A 44 -12.331 0.291 -33.886 1.00 63.43 H new ATOM 0 HB3 LYS A 44 -13.260 0.538 -32.420 1.00 63.43 H new ATOM 0 HG2 LYS A 44 -10.782 2.061 -32.317 1.00 54.41 H new ATOM 0 HG3 LYS A 44 -11.665 2.426 -33.786 1.00 54.41 H new ATOM 0 HD2 LYS A 44 -13.754 2.625 -32.212 1.00 50.11 H new ATOM 0 HD3 LYS A 44 -12.579 2.734 -30.917 1.00 50.11 H new ATOM 0 HE2 LYS A 44 -13.164 4.980 -31.651 1.00 43.54 H new ATOM 0 HE3 LYS A 44 -11.492 4.659 -32.065 1.00 43.54 H new ATOM 0 HZ1 LYS A 44 -13.077 5.694 -33.810 1.00 1.53 H new ATOM 0 HZ2 LYS A 44 -11.968 4.504 -34.298 1.00 1.53 H new ATOM 0 HZ3 LYS A 44 -13.599 4.096 -34.052 1.00 1.53 H new TER 656 LYS A 44