USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 202 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 4 ASN : amide:sc= -0.194 X(o=-0.17,f=0.19) USER MOD Set 1.2: A 6 GLN : amide:sc= 0.0253 K(o=-0.17,f=-14!) USER MOD Single : A 1 SER N :NH3+ -132:sc= 1.04 (180deg=-0.137) USER MOD Single : A 1 SER OG : rot 138:sc= 0.155 USER MOD Single : A 21 SER OG : rot 180:sc= 0.414 USER MOD Single : A 22 GLN : amide:sc= -0.0788 K(o=-0.079,f=-0.61) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0279 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -0.15 X(o=-0.15,f=-0.04) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.666 -0.288 -0.069 1.00 0.00 N ATOM 2 CA SER A 1 2.375 -0.244 -1.342 1.00 0.00 C ATOM 3 C SER A 1 3.881 -0.370 -1.130 1.00 0.00 C ATOM 4 O SER A 1 4.456 0.297 -0.271 1.00 0.00 O ATOM 5 CB SER A 1 2.059 1.058 -2.081 1.00 0.00 C ATOM 6 OG SER A 1 0.745 1.039 -2.609 1.00 0.00 O ATOM 0 H1 SER A 1 0.873 -0.958 -0.136 1.00 0.00 H new ATOM 0 H2 SER A 1 2.317 -0.597 0.681 1.00 0.00 H new ATOM 0 H3 SER A 1 1.301 0.659 0.158 1.00 0.00 H new ATOM 0 HA SER A 1 2.039 -1.087 -1.946 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.168 1.902 -1.400 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.776 1.205 -2.888 1.00 0.00 H new ATOM 0 HG SER A 1 0.319 1.909 -2.458 1.00 0.00 H new ATOM 12 N GLY A 2 4.514 -1.231 -1.922 1.00 0.00 N ATOM 13 CA GLY A 2 5.946 -1.430 -1.806 1.00 0.00 C ATOM 14 C GLY A 2 6.720 -0.128 -1.870 1.00 0.00 C ATOM 15 O GLY A 2 6.140 0.896 -2.232 1.00 0.00 O ATOM 0 H GLY A 2 4.060 -1.794 -2.641 1.00 0.00 H new ATOM 0 HA2 GLY A 2 6.165 -1.933 -0.864 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.284 -2.090 -2.605 1.00 0.00 H new ATOM 19 N PRO A 3 8.021 -0.185 -1.515 1.00 0.00 N ATOM 20 CA PRO A 3 8.791 1.027 -1.293 1.00 0.00 C ATOM 21 C PRO A 3 9.146 1.701 -2.621 1.00 0.00 C ATOM 22 O PRO A 3 9.592 2.847 -2.672 1.00 0.00 O ATOM 23 CB PRO A 3 10.013 0.580 -0.508 1.00 0.00 C ATOM 24 CG PRO A 3 10.124 -0.920 -0.733 1.00 0.00 C ATOM 25 CD PRO A 3 8.721 -1.391 -1.084 1.00 0.00 C ATOM 0 HA PRO A 3 8.235 1.783 -0.739 1.00 0.00 H new ATOM 0 HB2 PRO A 3 10.910 1.095 -0.854 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.902 0.809 0.552 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.824 -1.144 -1.538 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.493 -1.423 0.161 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.742 -2.141 -1.875 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.230 -1.848 -0.225 1.00 0.00 H new ATOM 33 N ASN A 4 8.937 0.957 -3.702 1.00 0.00 N ATOM 34 CA ASN A 4 9.226 1.457 -5.041 1.00 0.00 C ATOM 35 C ASN A 4 7.960 1.982 -5.711 1.00 0.00 C ATOM 36 O ASN A 4 7.994 2.443 -6.852 1.00 0.00 O ATOM 37 CB ASN A 4 9.848 0.351 -5.897 1.00 0.00 C ATOM 38 CG ASN A 4 11.157 -0.156 -5.323 1.00 0.00 C ATOM 39 OD1 ASN A 4 12.234 0.306 -5.701 1.00 0.00 O ATOM 40 ND2 ASN A 4 11.070 -1.112 -4.406 1.00 0.00 N ATOM 0 H ASN A 4 8.569 0.006 -3.677 1.00 0.00 H new ATOM 0 HA ASN A 4 9.935 2.280 -4.950 1.00 0.00 H new ATOM 0 HB2 ASN A 4 9.146 -0.478 -5.981 1.00 0.00 H new ATOM 0 HB3 ASN A 4 10.018 0.728 -6.905 1.00 0.00 H new ATOM 0 HD21 ASN A 4 11.917 -1.493 -3.985 1.00 0.00 H new ATOM 0 HD22 ASN A 4 10.156 -1.465 -4.123 1.00 0.00 H new ATOM 47 N GLY A 5 6.843 1.909 -4.994 1.00 0.00 N ATOM 48 CA GLY A 5 5.582 2.381 -5.534 1.00 0.00 C ATOM 49 C GLY A 5 4.774 1.270 -6.175 1.00 0.00 C ATOM 50 O GLY A 5 3.926 1.524 -7.030 1.00 0.00 O ATOM 0 H GLY A 5 6.789 1.531 -4.048 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.997 2.838 -4.736 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.775 3.159 -6.273 1.00 0.00 H new ATOM 54 N GLN A 6 5.038 0.034 -5.763 1.00 0.00 N ATOM 55 CA GLN A 6 4.331 -1.120 -6.305 1.00 0.00 C ATOM 56 C GLN A 6 2.846 -1.057 -5.964 1.00 0.00 C ATOM 57 O GLN A 6 2.471 -0.854 -4.809 1.00 0.00 O ATOM 58 CB GLN A 6 4.936 -2.416 -5.764 1.00 0.00 C ATOM 59 CG GLN A 6 6.369 -2.652 -6.213 1.00 0.00 C ATOM 60 CD GLN A 6 7.384 -2.230 -5.169 1.00 0.00 C ATOM 61 OE1 GLN A 6 7.354 -1.102 -4.676 1.00 0.00 O ATOM 62 NE2 GLN A 6 8.292 -3.137 -4.825 1.00 0.00 N ATOM 0 H GLN A 6 5.737 -0.194 -5.055 1.00 0.00 H new ATOM 0 HA GLN A 6 4.438 -1.103 -7.390 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.904 -2.395 -4.675 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.320 -3.256 -6.085 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.505 -3.709 -6.440 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.552 -2.101 -7.136 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.280 -4.060 -5.259 1.00 0.00 H new ATOM 0 HE22 GLN A 6 9.001 -2.910 -4.127 1.00 0.00 H new ATOM 71 N CYS A 7 2.003 -1.232 -6.977 1.00 0.00 N ATOM 72 CA CYS A 7 0.558 -1.195 -6.786 1.00 0.00 C ATOM 73 C CYS A 7 -0.104 -2.423 -7.403 1.00 0.00 C ATOM 74 O CYS A 7 0.362 -2.952 -8.412 1.00 0.00 O ATOM 75 CB CYS A 7 -0.026 0.077 -7.402 1.00 0.00 C ATOM 76 SG CYS A 7 0.577 0.434 -9.084 1.00 0.00 S ATOM 0 H CYS A 7 2.296 -1.401 -7.939 1.00 0.00 H new ATOM 0 HA CYS A 7 0.358 -1.197 -5.715 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.112 -0.010 -7.428 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.210 0.922 -6.756 1.00 0.00 H new ATOM 81 N GLY A 8 -1.195 -2.872 -6.790 1.00 0.00 N ATOM 82 CA GLY A 8 -1.904 -4.034 -7.293 1.00 0.00 C ATOM 83 C GLY A 8 -2.084 -5.106 -6.237 1.00 0.00 C ATOM 84 O GLY A 8 -2.029 -4.791 -5.049 1.00 0.00 O ATOM 0 H GLY A 8 -1.601 -2.452 -5.954 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.882 -3.727 -7.664 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.358 -4.450 -8.140 1.00 0.00 H new ATOM 88 N PRO A 9 -2.299 -6.361 -6.686 1.00 0.00 N ATOM 89 CA PRO A 9 -2.963 -7.350 -5.854 1.00 0.00 C ATOM 90 C PRO A 9 -2.025 -7.865 -4.760 1.00 0.00 C ATOM 91 O PRO A 9 -1.442 -8.944 -4.861 1.00 0.00 O ATOM 92 CB PRO A 9 -3.406 -8.440 -6.817 1.00 0.00 C ATOM 93 CG PRO A 9 -3.349 -7.828 -8.207 1.00 0.00 C ATOM 94 CD PRO A 9 -2.355 -6.682 -8.109 1.00 0.00 C ATOM 0 HA PRO A 9 -3.818 -6.941 -5.315 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.752 -9.310 -6.748 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.415 -8.780 -6.583 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.029 -8.563 -8.946 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.330 -7.470 -8.518 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.376 -6.974 -8.488 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.681 -5.824 -8.696 1.00 0.00 H new ATOM 102 N GLY A 10 -1.976 -7.116 -3.663 1.00 0.00 N ATOM 103 CA GLY A 10 -1.215 -7.546 -2.505 1.00 0.00 C ATOM 104 C GLY A 10 -0.391 -6.424 -1.903 1.00 0.00 C ATOM 105 O GLY A 10 0.151 -6.562 -0.807 1.00 0.00 O ATOM 0 H GLY A 10 -2.450 -6.219 -3.556 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.897 -7.937 -1.750 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.554 -8.364 -2.792 1.00 0.00 H new ATOM 109 N TRP A 11 -0.296 -5.311 -2.622 1.00 0.00 N ATOM 110 CA TRP A 11 0.469 -4.162 -2.153 1.00 0.00 C ATOM 111 C TRP A 11 -0.441 -2.962 -1.917 1.00 0.00 C ATOM 112 O TRP A 11 -0.201 -2.156 -1.019 1.00 0.00 O ATOM 113 CB TRP A 11 1.558 -3.800 -3.165 1.00 0.00 C ATOM 114 CG TRP A 11 2.338 -4.986 -3.647 1.00 0.00 C ATOM 115 CD1 TRP A 11 2.066 -5.755 -4.742 1.00 0.00 C ATOM 116 CD2 TRP A 11 3.516 -5.537 -3.049 1.00 0.00 C ATOM 117 NE1 TRP A 11 3.004 -6.752 -4.861 1.00 0.00 N ATOM 118 CE2 TRP A 11 3.905 -6.640 -3.835 1.00 0.00 C ATOM 119 CE3 TRP A 11 4.281 -5.206 -1.928 1.00 0.00 C ATOM 120 CZ2 TRP A 11 5.024 -7.411 -3.532 1.00 0.00 C ATOM 121 CZ3 TRP A 11 5.391 -5.973 -1.629 1.00 0.00 C ATOM 122 CH2 TRP A 11 5.754 -7.065 -2.429 1.00 0.00 C ATOM 0 H TRP A 11 -0.739 -5.180 -3.531 1.00 0.00 H new ATOM 0 HA TRP A 11 0.938 -4.431 -1.206 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.099 -3.304 -4.020 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.243 -3.084 -2.711 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.236 -5.602 -5.416 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.026 -7.461 -5.594 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.010 -4.366 -1.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.306 -8.253 -4.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.989 -5.727 -0.764 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.627 -7.645 -2.169 1.00 0.00 H new ATOM 133 N GLY A 12 -1.488 -2.849 -2.729 1.00 0.00 N ATOM 134 CA GLY A 12 -2.419 -1.744 -2.591 1.00 0.00 C ATOM 135 C GLY A 12 -2.282 -0.728 -3.708 1.00 0.00 C ATOM 136 O GLY A 12 -1.705 -1.019 -4.754 1.00 0.00 O ATOM 0 H GLY A 12 -1.708 -3.503 -3.480 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.438 -2.131 -2.579 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.254 -1.251 -1.633 1.00 0.00 H new ATOM 140 N GLY A 13 -2.815 0.470 -3.485 1.00 0.00 N ATOM 141 CA GLY A 13 -2.740 1.514 -4.490 1.00 0.00 C ATOM 142 C GLY A 13 -2.201 2.816 -3.934 1.00 0.00 C ATOM 143 O GLY A 13 -1.621 2.844 -2.848 1.00 0.00 O ATOM 0 H GLY A 13 -3.297 0.736 -2.626 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.102 1.181 -5.309 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.732 1.684 -4.908 1.00 0.00 H new ATOM 147 N CYS A 14 -2.390 3.900 -4.680 1.00 0.00 N ATOM 148 CA CYS A 14 -1.917 5.212 -4.258 1.00 0.00 C ATOM 149 C CYS A 14 -3.044 6.239 -4.306 1.00 0.00 C ATOM 150 O CYS A 14 -4.086 6.003 -4.919 1.00 0.00 O ATOM 151 CB CYS A 14 -0.757 5.669 -5.145 1.00 0.00 C ATOM 152 SG CYS A 14 0.666 4.532 -5.155 1.00 0.00 S ATOM 0 H CYS A 14 -2.868 3.895 -5.581 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.568 5.130 -3.229 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.120 5.788 -6.166 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.422 6.650 -4.809 1.00 0.00 H new ATOM 157 N ARG A 15 -2.829 7.378 -3.656 1.00 0.00 N ATOM 158 CA ARG A 15 -3.827 8.440 -3.624 1.00 0.00 C ATOM 159 C ARG A 15 -4.146 8.928 -5.034 1.00 0.00 C ATOM 160 O ARG A 15 -3.456 8.584 -5.993 1.00 0.00 O ATOM 161 CB ARG A 15 -3.332 9.608 -2.769 1.00 0.00 C ATOM 162 CG ARG A 15 -4.453 10.420 -2.141 1.00 0.00 C ATOM 163 CD ARG A 15 -4.037 10.997 -0.797 1.00 0.00 C ATOM 164 NE ARG A 15 -5.121 10.945 0.181 1.00 0.00 N ATOM 165 CZ ARG A 15 -6.200 11.718 0.123 1.00 0.00 C ATOM 166 NH1 ARG A 15 -6.338 12.597 -0.860 1.00 0.00 N ATOM 167 NH2 ARG A 15 -7.144 11.612 1.050 1.00 0.00 N ATOM 0 H ARG A 15 -1.972 7.589 -3.144 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.738 8.036 -3.183 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.688 9.222 -1.979 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.720 10.266 -3.386 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.738 11.229 -2.813 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.332 9.789 -2.011 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.178 10.445 -0.416 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.718 12.031 -0.930 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.045 10.279 0.950 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.615 12.681 -1.574 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.167 13.189 -0.902 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.041 10.937 1.808 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.972 12.206 1.005 1.00 0.00 H new ATOM 181 N GLY A 16 -5.199 9.733 -5.153 1.00 0.00 N ATOM 182 CA GLY A 16 -5.592 10.254 -6.448 1.00 0.00 C ATOM 183 C GLY A 16 -4.436 10.895 -7.190 1.00 0.00 C ATOM 184 O GLY A 16 -4.297 10.728 -8.401 1.00 0.00 O ATOM 0 H GLY A 16 -5.786 10.033 -4.375 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.004 9.445 -7.052 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.386 10.988 -6.315 1.00 0.00 H new ATOM 188 N GLY A 17 -3.603 11.633 -6.462 1.00 0.00 N ATOM 189 CA GLY A 17 -2.465 12.292 -7.076 1.00 0.00 C ATOM 190 C GLY A 17 -1.618 11.340 -7.897 1.00 0.00 C ATOM 191 O GLY A 17 -1.043 11.728 -8.915 1.00 0.00 O ATOM 0 H GLY A 17 -3.696 11.786 -5.458 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.819 13.102 -7.714 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.848 12.745 -6.299 1.00 0.00 H new ATOM 195 N LEU A 18 -1.537 10.090 -7.454 1.00 0.00 N ATOM 196 CA LEU A 18 -0.752 9.079 -8.154 1.00 0.00 C ATOM 197 C LEU A 18 -1.659 8.041 -8.807 1.00 0.00 C ATOM 198 O LEU A 18 -2.810 7.865 -8.405 1.00 0.00 O ATOM 199 CB LEU A 18 0.212 8.393 -7.185 1.00 0.00 C ATOM 200 CG LEU A 18 1.211 9.306 -6.473 1.00 0.00 C ATOM 201 CD1 LEU A 18 2.125 8.494 -5.568 1.00 0.00 C ATOM 202 CD2 LEU A 18 2.027 10.096 -7.486 1.00 0.00 C ATOM 0 H LEU A 18 -2.005 9.752 -6.613 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.179 9.577 -8.936 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.375 7.871 -6.429 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.771 7.636 -7.735 1.00 0.00 H new ATOM 0 HG LEU A 18 0.654 10.011 -5.855 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.829 9.160 -5.070 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.527 7.973 -4.820 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.675 7.766 -6.165 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.733 10.740 -6.962 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.574 9.407 -8.130 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.360 10.707 -8.093 1.00 0.00 H new ATOM 214 N CYS A 19 -1.133 7.354 -9.816 1.00 0.00 N ATOM 215 CA CYS A 19 -1.893 6.332 -10.524 1.00 0.00 C ATOM 216 C CYS A 19 -1.016 5.124 -10.842 1.00 0.00 C ATOM 217 O CYS A 19 0.193 5.254 -11.033 1.00 0.00 O ATOM 218 CB CYS A 19 -2.479 6.905 -11.816 1.00 0.00 C ATOM 219 SG CYS A 19 -3.744 8.189 -11.553 1.00 0.00 S ATOM 0 H CYS A 19 -0.183 7.487 -10.161 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.707 6.007 -9.877 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.670 7.324 -12.415 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.917 6.092 -12.396 1.00 0.00 H new ATOM 224 N CYS A 20 -1.635 3.949 -10.898 1.00 0.00 N ATOM 225 CA CYS A 20 -0.912 2.718 -11.193 1.00 0.00 C ATOM 226 C CYS A 20 -0.506 2.664 -12.663 1.00 0.00 C ATOM 227 O CYS A 20 -1.354 2.696 -13.554 1.00 0.00 O ATOM 228 CB CYS A 20 -1.773 1.502 -10.845 1.00 0.00 C ATOM 229 SG CYS A 20 -0.816 0.011 -10.418 1.00 0.00 S ATOM 0 H CYS A 20 -2.635 3.824 -10.743 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.008 2.702 -10.584 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.421 1.757 -10.007 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.421 1.275 -11.691 1.00 0.00 H new ATOM 234 N SER A 21 0.798 2.581 -12.908 1.00 0.00 N ATOM 235 CA SER A 21 1.318 2.526 -14.269 1.00 0.00 C ATOM 236 C SER A 21 1.203 1.115 -14.838 1.00 0.00 C ATOM 237 O SER A 21 0.843 0.176 -14.128 1.00 0.00 O ATOM 238 CB SER A 21 2.778 2.982 -14.299 1.00 0.00 C ATOM 239 OG SER A 21 3.644 1.948 -13.865 1.00 0.00 O ATOM 0 H SER A 21 1.513 2.550 -12.182 1.00 0.00 H new ATOM 0 HA SER A 21 0.722 3.198 -14.886 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.047 3.285 -15.311 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.902 3.857 -13.661 1.00 0.00 H new ATOM 0 HG SER A 21 4.571 2.264 -13.895 1.00 0.00 H new ATOM 245 N GLN A 22 1.510 0.975 -16.123 1.00 0.00 N ATOM 246 CA GLN A 22 1.440 -0.321 -16.788 1.00 0.00 C ATOM 247 C GLN A 22 2.532 -1.254 -16.277 1.00 0.00 C ATOM 248 O GLN A 22 2.532 -2.449 -16.576 1.00 0.00 O ATOM 249 CB GLN A 22 1.568 -0.148 -18.303 1.00 0.00 C ATOM 250 CG GLN A 22 2.860 0.530 -18.731 1.00 0.00 C ATOM 251 CD GLN A 22 2.643 1.573 -19.809 1.00 0.00 C ATOM 252 OE1 GLN A 22 1.694 2.356 -19.749 1.00 0.00 O ATOM 253 NE2 GLN A 22 3.523 1.590 -20.803 1.00 0.00 N ATOM 0 H GLN A 22 1.810 1.742 -16.725 1.00 0.00 H new ATOM 0 HA GLN A 22 0.471 -0.766 -16.561 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.506 -1.127 -18.779 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.723 0.437 -18.666 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.323 1.000 -17.864 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.558 -0.224 -19.096 1.00 0.00 H new ATOM 0 HE21 GLN A 22 4.294 0.923 -20.813 1.00 0.00 H new ATOM 0 HE22 GLN A 22 3.428 2.270 -21.557 1.00 0.00 H new ATOM 262 N TYR A 23 3.462 -0.703 -15.505 1.00 0.00 N ATOM 263 CA TYR A 23 4.561 -1.486 -14.954 1.00 0.00 C ATOM 264 C TYR A 23 4.326 -1.792 -13.478 1.00 0.00 C ATOM 265 O TYR A 23 5.177 -2.378 -12.810 1.00 0.00 O ATOM 266 CB TYR A 23 5.884 -0.738 -15.127 1.00 0.00 C ATOM 267 CG TYR A 23 6.294 -0.558 -16.571 1.00 0.00 C ATOM 268 CD1 TYR A 23 5.836 0.523 -17.314 1.00 0.00 C ATOM 269 CD2 TYR A 23 7.139 -1.469 -17.193 1.00 0.00 C ATOM 270 CE1 TYR A 23 6.207 0.691 -18.634 1.00 0.00 C ATOM 271 CE2 TYR A 23 7.516 -1.309 -18.512 1.00 0.00 C ATOM 272 CZ TYR A 23 7.047 -0.227 -19.229 1.00 0.00 C ATOM 273 OH TYR A 23 7.420 -0.063 -20.543 1.00 0.00 O ATOM 0 H TYR A 23 3.476 0.284 -15.247 1.00 0.00 H new ATOM 0 HA TYR A 23 4.610 -2.429 -15.498 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.802 0.242 -14.657 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.669 -1.280 -14.600 1.00 0.00 H new ATOM 0 HD1 TYR A 23 5.179 1.244 -16.852 1.00 0.00 H new ATOM 0 HD2 TYR A 23 7.507 -2.317 -16.635 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.841 1.537 -19.197 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.174 -2.026 -18.980 1.00 0.00 H new ATOM 0 HH TYR A 23 8.015 -0.796 -20.808 1.00 0.00 H new ATOM 283 N GLY A 24 3.163 -1.390 -12.975 1.00 0.00 N ATOM 284 CA GLY A 24 2.835 -1.630 -11.581 1.00 0.00 C ATOM 285 C GLY A 24 3.453 -0.601 -10.655 1.00 0.00 C ATOM 286 O GLY A 24 3.463 -0.779 -9.437 1.00 0.00 O ATOM 0 H GLY A 24 2.442 -0.903 -13.507 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.752 -1.620 -11.459 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.179 -2.624 -11.296 1.00 0.00 H new ATOM 290 N TYR A 25 3.971 0.477 -11.233 1.00 0.00 N ATOM 291 CA TYR A 25 4.598 1.536 -10.451 1.00 0.00 C ATOM 292 C TYR A 25 3.726 2.788 -10.431 1.00 0.00 C ATOM 293 O TYR A 25 3.252 3.245 -11.472 1.00 0.00 O ATOM 294 CB TYR A 25 5.978 1.871 -11.020 1.00 0.00 C ATOM 295 CG TYR A 25 6.973 0.738 -10.902 1.00 0.00 C ATOM 296 CD1 TYR A 25 6.953 -0.326 -11.795 1.00 0.00 C ATOM 297 CD2 TYR A 25 7.932 0.731 -9.897 1.00 0.00 C ATOM 298 CE1 TYR A 25 7.859 -1.363 -11.691 1.00 0.00 C ATOM 299 CE2 TYR A 25 8.843 -0.301 -9.786 1.00 0.00 C ATOM 300 CZ TYR A 25 8.803 -1.346 -10.685 1.00 0.00 C ATOM 301 OH TYR A 25 9.708 -2.377 -10.577 1.00 0.00 O ATOM 0 H TYR A 25 3.969 0.641 -12.240 1.00 0.00 H new ATOM 0 HA TYR A 25 4.712 1.178 -9.428 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.872 2.143 -12.070 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.373 2.745 -10.503 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.216 -0.342 -12.584 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.966 1.547 -9.190 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.829 -2.183 -12.393 1.00 0.00 H new ATOM 0 HE2 TYR A 25 9.583 -0.290 -8.999 1.00 0.00 H new ATOM 0 HH TYR A 25 10.304 -2.211 -9.817 1.00 0.00 H new ATOM 311 N CYS A 26 3.520 3.338 -9.240 1.00 0.00 N ATOM 312 CA CYS A 26 2.706 4.537 -9.081 1.00 0.00 C ATOM 313 C CYS A 26 3.424 5.761 -9.643 1.00 0.00 C ATOM 314 O CYS A 26 4.629 5.926 -9.457 1.00 0.00 O ATOM 315 CB CYS A 26 2.372 4.762 -7.605 1.00 0.00 C ATOM 316 SG CYS A 26 0.827 3.963 -7.063 1.00 0.00 S ATOM 0 H CYS A 26 3.906 2.972 -8.370 1.00 0.00 H new ATOM 0 HA CYS A 26 1.780 4.392 -9.638 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.195 4.388 -6.996 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.299 5.834 -7.419 1.00 0.00 H new ATOM 321 N GLY A 27 2.675 6.617 -10.331 1.00 0.00 N ATOM 322 CA GLY A 27 3.256 7.814 -10.910 1.00 0.00 C ATOM 323 C GLY A 27 2.207 8.825 -11.326 1.00 0.00 C ATOM 324 O GLY A 27 1.017 8.513 -11.370 1.00 0.00 O ATOM 0 H GLY A 27 1.675 6.503 -10.498 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.931 8.272 -10.188 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.856 7.540 -11.778 1.00 0.00 H new ATOM 328 N SER A 28 2.648 10.042 -11.631 1.00 0.00 N ATOM 329 CA SER A 28 1.737 11.105 -12.040 1.00 0.00 C ATOM 330 C SER A 28 1.783 11.306 -13.552 1.00 0.00 C ATOM 331 O SER A 28 2.639 10.751 -14.238 1.00 0.00 O ATOM 332 CB SER A 28 2.093 12.412 -11.329 1.00 0.00 C ATOM 333 OG SER A 28 3.478 12.473 -11.037 1.00 0.00 O ATOM 0 H SER A 28 3.630 10.316 -11.603 1.00 0.00 H new ATOM 0 HA SER A 28 0.725 10.812 -11.760 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.813 13.259 -11.956 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.520 12.495 -10.406 1.00 0.00 H new ATOM 0 HG SER A 28 3.680 13.318 -10.584 1.00 0.00 H new ATOM 339 N GLY A 29 0.852 12.106 -14.064 1.00 0.00 N ATOM 340 CA GLY A 29 0.803 12.368 -15.491 1.00 0.00 C ATOM 341 C GLY A 29 -0.325 11.623 -16.178 1.00 0.00 C ATOM 342 O GLY A 29 -0.866 10.685 -15.594 1.00 0.00 O ATOM 0 H GLY A 29 0.132 12.577 -13.517 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.682 13.438 -15.657 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.752 12.081 -15.943 1.00 0.00 H new ATOM 346 N PRO A 30 -0.666 12.057 -17.421 1.00 0.00 N ATOM 347 CA PRO A 30 -1.734 11.417 -18.170 1.00 0.00 C ATOM 348 C PRO A 30 -1.280 10.067 -18.728 1.00 0.00 C ATOM 349 O PRO A 30 -2.082 9.203 -19.083 1.00 0.00 O ATOM 350 CB PRO A 30 -2.106 12.414 -19.255 1.00 0.00 C ATOM 351 CG PRO A 30 -0.928 13.370 -19.364 1.00 0.00 C ATOM 352 CD PRO A 30 -0.047 13.164 -18.143 1.00 0.00 C ATOM 0 HA PRO A 30 -2.600 11.182 -17.551 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.288 11.909 -20.204 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -3.020 12.949 -18.997 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.365 13.180 -20.278 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.277 14.402 -19.414 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.977 12.926 -18.430 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.005 14.063 -17.529 1.00 0.00 H new ATOM 360 N LYS A 31 0.037 9.904 -18.799 1.00 0.00 N ATOM 361 CA LYS A 31 0.629 8.672 -19.308 1.00 0.00 C ATOM 362 C LYS A 31 0.610 7.579 -18.244 1.00 0.00 C ATOM 363 O LYS A 31 0.942 6.426 -18.519 1.00 0.00 O ATOM 364 CB LYS A 31 2.066 8.925 -19.768 1.00 0.00 C ATOM 365 CG LYS A 31 2.160 9.683 -21.082 1.00 0.00 C ATOM 366 CD LYS A 31 3.243 10.747 -21.036 1.00 0.00 C ATOM 367 CE LYS A 31 2.693 12.081 -20.553 1.00 0.00 C ATOM 368 NZ LYS A 31 3.595 13.212 -20.904 1.00 0.00 N ATOM 0 H LYS A 31 0.715 10.610 -18.510 1.00 0.00 H new ATOM 0 HA LYS A 31 0.035 8.337 -20.158 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.592 9.486 -18.996 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.579 7.969 -19.872 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.370 8.984 -21.892 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.200 10.149 -21.304 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.046 10.422 -20.374 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.677 10.869 -22.028 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.710 12.250 -20.994 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.556 12.048 -19.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.185 14.103 -20.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.525 13.064 -20.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.706 13.260 -21.937 1.00 0.00 H new ATOM 382 N TYR A 32 0.218 7.949 -17.030 1.00 0.00 N ATOM 383 CA TYR A 32 0.157 7.000 -15.924 1.00 0.00 C ATOM 384 C TYR A 32 -1.266 6.880 -15.388 1.00 0.00 C ATOM 385 O TYR A 32 -1.678 5.819 -14.919 1.00 0.00 O ATOM 386 CB TYR A 32 1.103 7.431 -14.802 1.00 0.00 C ATOM 387 CG TYR A 32 2.564 7.217 -15.126 1.00 0.00 C ATOM 388 CD1 TYR A 32 3.165 7.880 -16.188 1.00 0.00 C ATOM 389 CD2 TYR A 32 3.344 6.352 -14.368 1.00 0.00 C ATOM 390 CE1 TYR A 32 4.500 7.687 -16.488 1.00 0.00 C ATOM 391 CE2 TYR A 32 4.680 6.153 -14.660 1.00 0.00 C ATOM 392 CZ TYR A 32 5.253 6.823 -15.721 1.00 0.00 C ATOM 393 OH TYR A 32 6.583 6.629 -16.016 1.00 0.00 O ATOM 0 H TYR A 32 -0.062 8.899 -16.787 1.00 0.00 H new ATOM 0 HA TYR A 32 0.469 6.024 -16.297 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.939 8.486 -14.585 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.855 6.877 -13.897 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.579 8.558 -16.790 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.898 5.826 -13.536 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.951 8.210 -17.318 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.272 5.477 -14.061 1.00 0.00 H new ATOM 0 HH TYR A 32 6.970 5.991 -15.380 1.00 0.00 H new ATOM 403 N CYS A 33 -2.013 7.977 -15.460 1.00 0.00 N ATOM 404 CA CYS A 33 -3.390 7.997 -14.983 1.00 0.00 C ATOM 405 C CYS A 33 -4.358 7.611 -16.098 1.00 0.00 C ATOM 406 O CYS A 33 -5.337 6.902 -15.866 1.00 0.00 O ATOM 407 CB CYS A 33 -3.744 9.384 -14.443 1.00 0.00 C ATOM 408 SG CYS A 33 -3.182 9.683 -12.736 1.00 0.00 S ATOM 0 H CYS A 33 -1.687 8.864 -15.844 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.480 7.267 -14.179 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.306 10.139 -15.096 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.825 9.514 -14.486 1.00 0.00 H new ATOM 413 N ALA A 34 -4.077 8.083 -17.308 1.00 0.00 N ATOM 414 CA ALA A 34 -4.920 7.786 -18.459 1.00 0.00 C ATOM 415 C ALA A 34 -4.452 6.521 -19.170 1.00 0.00 C ATOM 416 O ALA A 34 -4.169 6.539 -20.368 1.00 0.00 O ATOM 417 CB ALA A 34 -4.931 8.963 -19.423 1.00 0.00 C ATOM 0 H ALA A 34 -3.271 8.673 -17.516 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.935 7.615 -18.101 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.565 8.727 -20.278 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.320 9.845 -18.915 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.916 9.161 -19.767 1.00 0.00 H new ATOM 423 N HIS A 35 -4.373 5.423 -18.424 1.00 0.00 N ATOM 424 CA HIS A 35 -3.938 4.149 -18.985 1.00 0.00 C ATOM 425 C HIS A 35 -2.548 4.271 -19.600 1.00 0.00 C ATOM 426 O HIS A 35 -2.407 4.600 -20.779 1.00 0.00 O ATOM 427 CB HIS A 35 -4.935 3.665 -20.039 1.00 0.00 C ATOM 428 CG HIS A 35 -4.969 2.175 -20.191 1.00 0.00 C ATOM 429 ND1 HIS A 35 -5.714 1.535 -21.159 1.00 0.00 N ATOM 430 CD2 HIS A 35 -4.344 1.199 -19.493 1.00 0.00 C ATOM 431 CE1 HIS A 35 -5.546 0.229 -21.049 1.00 0.00 C ATOM 432 NE2 HIS A 35 -4.719 -0.001 -20.045 1.00 0.00 N ATOM 0 H HIS A 35 -4.604 5.390 -17.431 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.894 3.420 -18.176 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.932 4.018 -19.774 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.683 4.114 -20.999 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.675 1.338 -18.657 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.006 -0.522 -21.673 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.409 -0.921 -19.731 1.00 0.00 H new TER 441 HIS A 35