USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 326 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 36 SER OG : rot -140:sc= 1.21 USER MOD Set 1.2: A 43 TYR OH : rot 30:sc= 1.02 USER MOD Set 2.1: A 3 HIS : no HD1:sc= -0.0553 X(o=-0.11,f=0.18) USER MOD Set 2.2: A 32 TYR OH : rot 180:sc= -0.0545 USER MOD Single : A 1 ALA N :NH3+ 141:sc= 0.0936 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -175:sc= 1.17 (180deg=1.15) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot -136:sc= 1.3 USER MOD Single : A 9 LYS NZ :NH3+ 168:sc=-0.00536 (180deg=-0.174) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.0526 X(o=-0.053,f=-0.21) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0.102 K(o=0.1,f=-1.6!) USER MOD Single : A 22 HIS : no HD1:sc= -0.723 K(o=-0.72,f=0.2) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -134:sc= -0.083 (180deg=-0.524) USER MOD Single : A 34 SER OG : rot 180:sc= -0.233 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 90:sc= -2.54 USER MOD Single : A 45 HIS : no HD1:sc= -0.0866 X(o=-0.087,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -9.995 -13.575 8.115 1.00 0.00 N ATOM 2 CA ALA A 1 -9.356 -12.337 7.686 1.00 0.00 C ATOM 3 C ALA A 1 -9.212 -12.351 6.191 1.00 0.00 C ATOM 4 O ALA A 1 -9.041 -13.417 5.595 1.00 0.00 O ATOM 5 CB ALA A 1 -7.992 -12.173 8.343 1.00 0.00 C ATOM 0 H1 ALA A 1 -9.555 -13.905 8.998 1.00 0.00 H new ATOM 0 H2 ALA A 1 -11.008 -13.405 8.275 1.00 0.00 H new ATOM 0 H3 ALA A 1 -9.878 -14.300 7.378 1.00 0.00 H new ATOM 0 HA ALA A 1 -9.977 -11.494 7.989 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -7.536 -11.242 8.007 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.111 -12.149 9.426 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -7.352 -13.011 8.067 1.00 0.00 H new ATOM 11 N LYS A 2 -9.312 -11.198 5.581 1.00 0.00 N ATOM 12 CA LYS A 2 -9.147 -11.075 4.160 1.00 0.00 C ATOM 13 C LYS A 2 -8.325 -9.827 3.823 1.00 0.00 C ATOM 14 O LYS A 2 -8.855 -8.744 3.584 1.00 0.00 O ATOM 15 CB LYS A 2 -10.513 -11.120 3.418 1.00 0.00 C ATOM 16 CG LYS A 2 -11.539 -10.077 3.857 1.00 0.00 C ATOM 17 CD LYS A 2 -12.834 -10.217 3.074 1.00 0.00 C ATOM 18 CE LYS A 2 -13.841 -9.140 3.455 1.00 0.00 C ATOM 19 NZ LYS A 2 -15.111 -9.290 2.717 1.00 0.00 N ATOM 0 H LYS A 2 -9.510 -10.319 6.058 1.00 0.00 H new ATOM 0 HA LYS A 2 -8.585 -11.937 3.800 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.330 -10.996 2.351 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.947 -12.110 3.554 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.741 -10.188 4.922 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.130 -9.077 3.713 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -12.622 -10.156 2.006 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.266 -11.201 3.258 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -14.036 -9.187 4.526 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.416 -8.157 3.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.770 -8.538 3.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.929 -9.220 1.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.529 -10.218 2.931 1.00 0.00 H new ATOM 33 N HIS A 3 -7.031 -9.964 3.887 1.00 0.00 N ATOM 34 CA HIS A 3 -6.139 -8.857 3.615 1.00 0.00 C ATOM 35 C HIS A 3 -5.497 -9.042 2.267 1.00 0.00 C ATOM 36 O HIS A 3 -4.493 -9.732 2.130 1.00 0.00 O ATOM 37 CB HIS A 3 -5.076 -8.701 4.719 1.00 0.00 C ATOM 38 CG HIS A 3 -5.668 -8.475 6.078 1.00 0.00 C ATOM 39 ND1 HIS A 3 -5.233 -9.089 7.232 1.00 0.00 N ATOM 40 CD2 HIS A 3 -6.696 -7.679 6.447 1.00 0.00 C ATOM 41 CE1 HIS A 3 -5.999 -8.662 8.241 1.00 0.00 C ATOM 42 NE2 HIS A 3 -6.907 -7.802 7.811 1.00 0.00 N ATOM 0 H HIS A 3 -6.561 -10.837 4.127 1.00 0.00 H new ATOM 0 HA HIS A 3 -6.724 -7.937 3.605 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.453 -9.595 4.745 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -4.423 -7.865 4.470 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -7.265 -7.046 5.782 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -5.891 -8.977 9.268 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -7.617 -7.327 8.369 1.00 0.00 H new ATOM 50 N CYS A 4 -6.110 -8.480 1.276 1.00 0.00 N ATOM 51 CA CYS A 4 -5.659 -8.608 -0.088 1.00 0.00 C ATOM 52 C CYS A 4 -4.822 -7.418 -0.506 1.00 0.00 C ATOM 53 O CYS A 4 -5.322 -6.293 -0.607 1.00 0.00 O ATOM 54 CB CYS A 4 -6.867 -8.838 -0.996 1.00 0.00 C ATOM 55 SG CYS A 4 -7.601 -10.490 -0.768 1.00 0.00 S ATOM 0 H CYS A 4 -6.949 -7.910 1.383 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.002 -9.473 -0.178 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.621 -8.077 -0.793 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.565 -8.718 -2.036 1.00 0.00 H new ATOM 60 N GLY A 5 -3.542 -7.668 -0.713 1.00 0.00 N ATOM 61 CA GLY A 5 -2.620 -6.623 -1.045 1.00 0.00 C ATOM 62 C GLY A 5 -2.435 -6.447 -2.532 1.00 0.00 C ATOM 63 O GLY A 5 -2.692 -7.368 -3.321 1.00 0.00 O ATOM 0 H GLY A 5 -3.125 -8.597 -0.654 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.973 -5.685 -0.615 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.654 -6.840 -0.588 1.00 0.00 H new ATOM 67 N LYS A 6 -2.022 -5.259 -2.898 1.00 0.00 N ATOM 68 CA LYS A 6 -1.747 -4.869 -4.266 1.00 0.00 C ATOM 69 C LYS A 6 -0.640 -5.702 -4.846 1.00 0.00 C ATOM 70 O LYS A 6 0.336 -6.017 -4.165 1.00 0.00 O ATOM 71 CB LYS A 6 -1.284 -3.397 -4.295 1.00 0.00 C ATOM 72 CG LYS A 6 -0.957 -2.814 -5.683 1.00 0.00 C ATOM 73 CD LYS A 6 -2.194 -2.658 -6.550 1.00 0.00 C ATOM 74 CE LYS A 6 -1.864 -2.059 -7.922 1.00 0.00 C ATOM 75 NZ LYS A 6 -1.111 -2.985 -8.792 1.00 0.00 N ATOM 0 H LYS A 6 -1.861 -4.506 -2.229 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.659 -5.009 -4.846 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.062 -2.784 -3.841 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.398 -3.304 -3.667 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.476 -1.843 -5.562 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.242 -3.464 -6.188 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.668 -3.631 -6.684 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.916 -2.020 -6.040 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.791 -1.775 -8.420 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.284 -1.147 -7.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.844 -2.496 -9.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.253 -3.304 -8.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.705 -3.807 -9.020 1.00 0.00 H new ATOM 89 N HIS A 7 -0.815 -6.080 -6.071 1.00 0.00 N ATOM 90 CA HIS A 7 0.243 -6.662 -6.837 1.00 0.00 C ATOM 91 C HIS A 7 1.172 -5.500 -7.141 1.00 0.00 C ATOM 92 O HIS A 7 0.856 -4.641 -7.978 1.00 0.00 O ATOM 93 CB HIS A 7 -0.326 -7.266 -8.123 1.00 0.00 C ATOM 94 CG HIS A 7 0.673 -7.980 -8.962 1.00 0.00 C ATOM 95 ND1 HIS A 7 1.116 -7.523 -10.178 1.00 0.00 N ATOM 96 CD2 HIS A 7 1.298 -9.157 -8.752 1.00 0.00 C ATOM 97 CE1 HIS A 7 1.977 -8.413 -10.666 1.00 0.00 C ATOM 98 NE2 HIS A 7 2.126 -9.434 -9.832 1.00 0.00 N ATOM 0 H HIS A 7 -1.699 -5.994 -6.572 1.00 0.00 H new ATOM 0 HA HIS A 7 0.760 -7.467 -6.315 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -1.125 -7.960 -7.861 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -0.777 -6.470 -8.715 1.00 0.00 H new ATOM 0 HD2 HIS A 7 1.174 -9.784 -7.882 1.00 0.00 H new ATOM 0 HE1 HIS A 7 2.486 -8.317 -11.614 1.00 0.00 H new ATOM 0 HE2 HIS A 7 2.723 -10.251 -9.958 1.00 0.00 H new ATOM 106 N SER A 8 2.238 -5.414 -6.415 1.00 0.00 N ATOM 107 CA SER A 8 3.042 -4.252 -6.459 1.00 0.00 C ATOM 108 C SER A 8 4.077 -4.307 -7.567 1.00 0.00 C ATOM 109 O SER A 8 5.028 -5.098 -7.543 1.00 0.00 O ATOM 110 CB SER A 8 3.654 -3.980 -5.086 1.00 0.00 C ATOM 111 OG SER A 8 4.314 -2.721 -5.039 1.00 0.00 O ATOM 0 H SER A 8 2.568 -6.143 -5.783 1.00 0.00 H new ATOM 0 HA SER A 8 2.402 -3.405 -6.707 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.871 -4.008 -4.328 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.363 -4.771 -4.842 1.00 0.00 H new ATOM 0 HG SER A 8 5.175 -2.820 -4.582 1.00 0.00 H new ATOM 117 N LYS A 9 3.849 -3.489 -8.552 1.00 0.00 N ATOM 118 CA LYS A 9 4.741 -3.332 -9.661 1.00 0.00 C ATOM 119 C LYS A 9 5.594 -2.102 -9.397 1.00 0.00 C ATOM 120 O LYS A 9 6.772 -2.037 -9.759 1.00 0.00 O ATOM 121 CB LYS A 9 3.919 -3.128 -10.936 1.00 0.00 C ATOM 122 CG LYS A 9 4.733 -2.993 -12.207 1.00 0.00 C ATOM 123 CD LYS A 9 3.837 -2.678 -13.394 1.00 0.00 C ATOM 124 CE LYS A 9 4.630 -2.587 -14.687 1.00 0.00 C ATOM 125 NZ LYS A 9 5.266 -3.875 -15.049 1.00 0.00 N ATOM 0 H LYS A 9 3.019 -2.899 -8.607 1.00 0.00 H new ATOM 0 HA LYS A 9 5.373 -4.211 -9.783 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.235 -3.969 -11.048 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.308 -2.234 -10.817 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.475 -2.203 -12.086 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.279 -3.918 -12.394 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.073 -3.450 -13.489 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.318 -1.736 -13.218 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.969 -2.271 -15.494 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.399 -1.821 -14.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.621 -3.825 -16.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.058 -4.065 -14.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.566 -4.641 -14.974 1.00 0.00 H new ATOM 139 N SER A 10 4.994 -1.151 -8.730 1.00 0.00 N ATOM 140 CA SER A 10 5.614 0.098 -8.456 1.00 0.00 C ATOM 141 C SER A 10 6.276 0.131 -7.076 1.00 0.00 C ATOM 142 O SER A 10 5.601 0.196 -6.050 1.00 0.00 O ATOM 143 CB SER A 10 4.571 1.199 -8.583 1.00 0.00 C ATOM 144 OG SER A 10 4.011 1.201 -9.892 1.00 0.00 O ATOM 0 H SER A 10 4.047 -1.234 -8.361 1.00 0.00 H new ATOM 0 HA SER A 10 6.413 0.253 -9.181 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.784 1.051 -7.844 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.027 2.167 -8.374 1.00 0.00 H new ATOM 0 HG SER A 10 3.341 1.913 -9.960 1.00 0.00 H new ATOM 150 N TRP A 11 7.583 0.040 -7.065 1.00 0.00 N ATOM 151 CA TRP A 11 8.374 0.206 -5.858 1.00 0.00 C ATOM 152 C TRP A 11 9.463 1.211 -6.111 1.00 0.00 C ATOM 153 O TRP A 11 10.472 0.895 -6.749 1.00 0.00 O ATOM 154 CB TRP A 11 9.002 -1.103 -5.343 1.00 0.00 C ATOM 155 CG TRP A 11 8.085 -2.023 -4.585 1.00 0.00 C ATOM 156 CD1 TRP A 11 7.355 -1.721 -3.467 1.00 0.00 C ATOM 157 CD2 TRP A 11 7.868 -3.413 -4.839 1.00 0.00 C ATOM 158 NE1 TRP A 11 6.674 -2.836 -3.034 1.00 0.00 N ATOM 159 CE2 TRP A 11 6.980 -3.887 -3.853 1.00 0.00 C ATOM 160 CE3 TRP A 11 8.330 -4.302 -5.810 1.00 0.00 C ATOM 161 CZ2 TRP A 11 6.554 -5.210 -3.812 1.00 0.00 C ATOM 162 CZ3 TRP A 11 7.904 -5.612 -5.765 1.00 0.00 C ATOM 163 CH2 TRP A 11 7.025 -6.054 -4.773 1.00 0.00 C ATOM 0 H TRP A 11 8.138 -0.153 -7.898 1.00 0.00 H new ATOM 0 HA TRP A 11 7.689 0.550 -5.083 1.00 0.00 H new ATOM 0 HB2 TRP A 11 9.407 -1.648 -6.196 1.00 0.00 H new ATOM 0 HB3 TRP A 11 9.843 -0.849 -4.698 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.319 -0.751 -2.994 1.00 0.00 H new ATOM 0 HE1 TRP A 11 6.044 -2.872 -2.233 1.00 0.00 H new ATOM 0 HE3 TRP A 11 9.008 -3.970 -6.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.875 -5.556 -3.047 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 8.256 -6.310 -6.510 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.712 -7.088 -4.768 1.00 0.00 H new ATOM 174 N ASN A 12 9.251 2.432 -5.680 1.00 0.00 N ATOM 175 CA ASN A 12 10.244 3.475 -5.858 1.00 0.00 C ATOM 176 C ASN A 12 10.429 4.259 -4.589 1.00 0.00 C ATOM 177 O ASN A 12 9.558 5.043 -4.191 1.00 0.00 O ATOM 178 CB ASN A 12 9.892 4.419 -7.025 1.00 0.00 C ATOM 179 CG ASN A 12 10.036 3.769 -8.391 1.00 0.00 C ATOM 180 OD1 ASN A 12 9.102 3.149 -8.903 1.00 0.00 O ATOM 181 ND2 ASN A 12 11.188 3.911 -8.997 1.00 0.00 N ATOM 0 H ASN A 12 8.401 2.732 -5.203 1.00 0.00 H new ATOM 0 HA ASN A 12 11.183 2.981 -6.108 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.867 4.769 -6.903 1.00 0.00 H new ATOM 0 HB3 ASN A 12 10.536 5.297 -6.979 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.332 3.502 -9.920 1.00 0.00 H new ATOM 0 HD22 ASN A 12 11.941 4.430 -8.546 1.00 0.00 H new ATOM 188 N GLY A 13 11.530 4.017 -3.928 1.00 0.00 N ATOM 189 CA GLY A 13 11.838 4.740 -2.728 1.00 0.00 C ATOM 190 C GLY A 13 11.866 3.855 -1.513 1.00 0.00 C ATOM 191 O GLY A 13 11.898 2.610 -1.624 1.00 0.00 O ATOM 0 H GLY A 13 12.227 3.324 -4.202 1.00 0.00 H new ATOM 0 HA2 GLY A 13 12.806 5.228 -2.840 1.00 0.00 H new ATOM 0 HA3 GLY A 13 11.099 5.528 -2.583 1.00 0.00 H new ATOM 195 N LYS A 14 11.870 4.462 -0.363 1.00 0.00 N ATOM 196 CA LYS A 14 11.893 3.740 0.883 1.00 0.00 C ATOM 197 C LYS A 14 10.467 3.530 1.364 1.00 0.00 C ATOM 198 O LYS A 14 9.579 4.315 1.032 1.00 0.00 O ATOM 199 CB LYS A 14 12.756 4.485 1.920 1.00 0.00 C ATOM 200 CG LYS A 14 12.823 3.809 3.277 1.00 0.00 C ATOM 201 CD LYS A 14 13.840 4.453 4.191 1.00 0.00 C ATOM 202 CE LYS A 14 13.918 3.696 5.500 1.00 0.00 C ATOM 203 NZ LYS A 14 14.945 4.228 6.409 1.00 0.00 N ATOM 0 H LYS A 14 11.857 5.477 -0.258 1.00 0.00 H new ATOM 0 HA LYS A 14 12.349 2.761 0.739 1.00 0.00 H new ATOM 0 HB2 LYS A 14 13.768 4.587 1.527 1.00 0.00 H new ATOM 0 HB3 LYS A 14 12.361 5.493 2.048 1.00 0.00 H new ATOM 0 HG2 LYS A 14 11.840 3.846 3.747 1.00 0.00 H new ATOM 0 HG3 LYS A 14 13.073 2.756 3.144 1.00 0.00 H new ATOM 0 HD2 LYS A 14 14.818 4.463 3.709 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.566 5.491 4.378 1.00 0.00 H new ATOM 0 HE2 LYS A 14 12.947 3.734 5.994 1.00 0.00 H new ATOM 0 HE3 LYS A 14 14.130 2.647 5.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.953 3.672 7.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.878 4.168 5.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 14.732 5.222 6.630 1.00 0.00 H new ATOM 217 N CYS A 15 10.237 2.473 2.102 1.00 0.00 N ATOM 218 CA CYS A 15 8.916 2.160 2.552 1.00 0.00 C ATOM 219 C CYS A 15 8.601 2.879 3.856 1.00 0.00 C ATOM 220 O CYS A 15 9.241 2.646 4.897 1.00 0.00 O ATOM 221 CB CYS A 15 8.757 0.657 2.720 1.00 0.00 C ATOM 222 SG CYS A 15 7.079 0.127 3.144 1.00 0.00 S ATOM 0 H CYS A 15 10.956 1.815 2.402 1.00 0.00 H new ATOM 0 HA CYS A 15 8.208 2.504 1.798 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.057 0.166 1.794 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.440 0.316 3.498 1.00 0.00 H new ATOM 227 N PHE A 16 7.661 3.777 3.785 1.00 0.00 N ATOM 228 CA PHE A 16 7.176 4.492 4.925 1.00 0.00 C ATOM 229 C PHE A 16 5.713 4.139 5.108 1.00 0.00 C ATOM 230 O PHE A 16 4.890 4.459 4.261 1.00 0.00 O ATOM 231 CB PHE A 16 7.363 6.003 4.743 1.00 0.00 C ATOM 232 CG PHE A 16 8.801 6.471 4.729 1.00 0.00 C ATOM 233 CD1 PHE A 16 9.438 6.807 5.910 1.00 0.00 C ATOM 234 CD2 PHE A 16 9.505 6.600 3.541 1.00 0.00 C ATOM 235 CE1 PHE A 16 10.742 7.261 5.907 1.00 0.00 C ATOM 236 CE2 PHE A 16 10.809 7.050 3.536 1.00 0.00 C ATOM 237 CZ PHE A 16 11.426 7.384 4.719 1.00 0.00 C ATOM 0 H PHE A 16 7.202 4.037 2.912 1.00 0.00 H new ATOM 0 HA PHE A 16 7.740 4.209 5.814 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.890 6.303 3.808 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.836 6.519 5.546 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.909 6.713 6.847 1.00 0.00 H new ATOM 0 HD2 PHE A 16 9.026 6.345 2.607 1.00 0.00 H new ATOM 0 HE1 PHE A 16 11.226 7.520 6.837 1.00 0.00 H new ATOM 0 HE2 PHE A 16 11.346 7.140 2.603 1.00 0.00 H new ATOM 0 HZ PHE A 16 12.445 7.742 4.716 1.00 0.00 H new ATOM 247 N HIS A 17 5.412 3.465 6.201 1.00 0.00 N ATOM 248 CA HIS A 17 4.063 2.929 6.498 1.00 0.00 C ATOM 249 C HIS A 17 2.910 3.948 6.300 1.00 0.00 C ATOM 250 O HIS A 17 1.960 3.693 5.531 1.00 0.00 O ATOM 251 CB HIS A 17 4.021 2.292 7.916 1.00 0.00 C ATOM 252 CG HIS A 17 4.441 3.197 9.057 1.00 0.00 C ATOM 253 ND1 HIS A 17 3.566 3.961 9.802 1.00 0.00 N ATOM 254 CD2 HIS A 17 5.673 3.447 9.565 1.00 0.00 C ATOM 255 CE1 HIS A 17 4.270 4.637 10.710 1.00 0.00 C ATOM 256 NE2 HIS A 17 5.563 4.359 10.610 1.00 0.00 N ATOM 0 H HIS A 17 6.096 3.262 6.930 1.00 0.00 H new ATOM 0 HA HIS A 17 3.884 2.153 5.754 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.006 1.944 8.108 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.665 1.413 7.918 1.00 0.00 H new ATOM 0 HD2 HIS A 17 6.595 3.007 9.214 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.844 5.320 11.431 1.00 0.00 H new ATOM 0 HE2 HIS A 17 6.320 4.736 11.181 1.00 0.00 H new ATOM 264 N LYS A 18 3.022 5.098 6.932 1.00 0.00 N ATOM 265 CA LYS A 18 1.984 6.110 6.870 1.00 0.00 C ATOM 266 C LYS A 18 1.910 6.723 5.483 1.00 0.00 C ATOM 267 O LYS A 18 0.815 6.963 4.949 1.00 0.00 O ATOM 268 CB LYS A 18 2.222 7.197 7.924 1.00 0.00 C ATOM 269 CG LYS A 18 1.223 8.336 7.865 1.00 0.00 C ATOM 270 CD LYS A 18 1.527 9.394 8.896 1.00 0.00 C ATOM 271 CE LYS A 18 0.608 10.585 8.732 1.00 0.00 C ATOM 272 NZ LYS A 18 0.856 11.611 9.754 1.00 0.00 N ATOM 0 H LYS A 18 3.829 5.358 7.500 1.00 0.00 H new ATOM 0 HA LYS A 18 1.030 5.628 7.083 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.184 6.744 8.915 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.227 7.600 7.796 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.237 8.782 6.870 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.217 7.948 8.027 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.413 8.976 9.896 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.565 9.714 8.800 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.747 11.018 7.741 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.429 10.255 8.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.207 12.410 9.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.699 11.205 10.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.838 11.945 9.680 1.00 0.00 H new ATOM 286 N LYS A 19 3.061 6.925 4.877 1.00 0.00 N ATOM 287 CA LYS A 19 3.113 7.541 3.573 1.00 0.00 C ATOM 288 C LYS A 19 2.574 6.591 2.517 1.00 0.00 C ATOM 289 O LYS A 19 1.954 7.021 1.544 1.00 0.00 O ATOM 290 CB LYS A 19 4.518 8.048 3.244 1.00 0.00 C ATOM 291 CG LYS A 19 5.055 9.017 4.299 1.00 0.00 C ATOM 292 CD LYS A 19 6.328 9.732 3.861 1.00 0.00 C ATOM 293 CE LYS A 19 6.053 10.690 2.710 1.00 0.00 C ATOM 294 NZ LYS A 19 7.234 11.507 2.376 1.00 0.00 N ATOM 0 H LYS A 19 3.969 6.672 5.267 1.00 0.00 H new ATOM 0 HA LYS A 19 2.469 8.420 3.581 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.196 7.199 3.157 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.503 8.544 2.274 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.289 9.758 4.526 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.252 8.469 5.220 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.747 10.282 4.703 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.074 8.998 3.556 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.745 10.122 1.832 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.222 11.345 2.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.003 12.145 1.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.513 12.069 3.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.020 10.884 2.099 1.00 0.00 H new ATOM 308 N CYS A 20 2.788 5.304 2.724 1.00 0.00 N ATOM 309 CA CYS A 20 2.191 4.289 1.884 1.00 0.00 C ATOM 310 C CYS A 20 0.686 4.307 2.030 1.00 0.00 C ATOM 311 O CYS A 20 -0.028 4.238 1.043 1.00 0.00 O ATOM 312 CB CYS A 20 2.742 2.897 2.189 1.00 0.00 C ATOM 313 SG CYS A 20 4.421 2.605 1.562 1.00 0.00 S ATOM 0 H CYS A 20 3.376 4.938 3.473 1.00 0.00 H new ATOM 0 HA CYS A 20 2.452 4.521 0.852 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.738 2.746 3.268 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.072 2.152 1.761 1.00 0.00 H new ATOM 318 N ASN A 21 0.205 4.446 3.266 1.00 0.00 N ATOM 319 CA ASN A 21 -1.233 4.514 3.526 1.00 0.00 C ATOM 320 C ASN A 21 -1.888 5.619 2.719 1.00 0.00 C ATOM 321 O ASN A 21 -2.884 5.389 2.022 1.00 0.00 O ATOM 322 CB ASN A 21 -1.529 4.708 5.020 1.00 0.00 C ATOM 323 CG ASN A 21 -3.023 4.785 5.312 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.685 3.753 5.481 1.00 0.00 O ATOM 325 ND2 ASN A 21 -3.562 5.984 5.413 1.00 0.00 N ATOM 0 H ASN A 21 0.788 4.513 4.100 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.656 3.559 3.215 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.094 3.883 5.584 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.046 5.621 5.367 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.553 6.081 5.636 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.988 6.815 5.268 1.00 0.00 H new ATOM 332 N HIS A 22 -1.301 6.792 2.767 1.00 0.00 N ATOM 333 CA HIS A 22 -1.850 7.927 2.055 1.00 0.00 C ATOM 334 C HIS A 22 -1.643 7.820 0.562 1.00 0.00 C ATOM 335 O HIS A 22 -2.501 8.230 -0.200 1.00 0.00 O ATOM 336 CB HIS A 22 -1.358 9.258 2.623 1.00 0.00 C ATOM 337 CG HIS A 22 -1.892 9.517 3.997 1.00 0.00 C ATOM 338 ND1 HIS A 22 -3.045 10.225 4.250 1.00 0.00 N ATOM 339 CD2 HIS A 22 -1.438 9.101 5.203 1.00 0.00 C ATOM 340 CE1 HIS A 22 -3.260 10.214 5.565 1.00 0.00 C ATOM 341 NE2 HIS A 22 -2.308 9.539 6.196 1.00 0.00 N ATOM 0 H HIS A 22 -0.447 6.987 3.289 1.00 0.00 H new ATOM 0 HA HIS A 22 -2.928 7.906 2.215 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.268 9.258 2.652 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -1.659 10.068 1.959 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -0.542 8.521 5.368 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.098 10.691 6.052 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -2.230 9.375 7.200 1.00 0.00 H new ATOM 349 N TRP A 23 -0.531 7.221 0.144 1.00 0.00 N ATOM 350 CA TRP A 23 -0.269 7.007 -1.278 1.00 0.00 C ATOM 351 C TRP A 23 -1.323 6.073 -1.852 1.00 0.00 C ATOM 352 O TRP A 23 -1.934 6.364 -2.870 1.00 0.00 O ATOM 353 CB TRP A 23 1.140 6.425 -1.510 1.00 0.00 C ATOM 354 CG TRP A 23 1.472 6.188 -2.965 1.00 0.00 C ATOM 355 CD1 TRP A 23 1.383 5.006 -3.652 1.00 0.00 C ATOM 356 CD2 TRP A 23 1.944 7.161 -3.907 1.00 0.00 C ATOM 357 NE1 TRP A 23 1.768 5.191 -4.961 1.00 0.00 N ATOM 358 CE2 TRP A 23 2.113 6.502 -5.142 1.00 0.00 C ATOM 359 CE3 TRP A 23 2.236 8.523 -3.828 1.00 0.00 C ATOM 360 CZ2 TRP A 23 2.560 7.163 -6.281 1.00 0.00 C ATOM 361 CZ3 TRP A 23 2.681 9.175 -4.960 1.00 0.00 C ATOM 362 CH2 TRP A 23 2.838 8.495 -6.172 1.00 0.00 C ATOM 0 H TRP A 23 0.201 6.876 0.766 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.316 7.971 -1.785 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.878 7.105 -1.085 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.227 5.483 -0.969 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.058 4.067 -3.229 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.792 4.467 -5.679 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.116 9.058 -2.897 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.683 6.641 -7.218 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 2.912 10.229 -4.909 1.00 0.00 H new ATOM 0 HH2 TRP A 23 3.187 9.035 -7.040 1.00 0.00 H new ATOM 373 N CYS A 24 -1.556 4.976 -1.165 1.00 0.00 N ATOM 374 CA CYS A 24 -2.534 3.999 -1.585 1.00 0.00 C ATOM 375 C CYS A 24 -3.928 4.599 -1.622 1.00 0.00 C ATOM 376 O CYS A 24 -4.657 4.411 -2.592 1.00 0.00 O ATOM 377 CB CYS A 24 -2.491 2.774 -0.679 1.00 0.00 C ATOM 378 SG CYS A 24 -0.890 1.905 -0.705 1.00 0.00 S ATOM 0 H CYS A 24 -1.072 4.737 -0.299 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.283 3.684 -2.598 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.712 3.080 0.343 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.276 2.081 -0.981 1.00 0.00 H new ATOM 383 N MET A 25 -4.271 5.360 -0.595 1.00 0.00 N ATOM 384 CA MET A 25 -5.578 6.006 -0.501 1.00 0.00 C ATOM 385 C MET A 25 -5.769 6.991 -1.656 1.00 0.00 C ATOM 386 O MET A 25 -6.790 6.977 -2.350 1.00 0.00 O ATOM 387 CB MET A 25 -5.692 6.763 0.830 1.00 0.00 C ATOM 388 CG MET A 25 -7.076 7.317 1.117 1.00 0.00 C ATOM 389 SD MET A 25 -8.302 6.012 1.339 1.00 0.00 S ATOM 390 CE MET A 25 -9.768 6.994 1.646 1.00 0.00 C ATOM 0 H MET A 25 -3.656 5.549 0.197 1.00 0.00 H new ATOM 0 HA MET A 25 -6.348 5.237 -0.554 1.00 0.00 H new ATOM 0 HB2 MET A 25 -5.406 6.093 1.641 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.977 7.586 0.829 1.00 0.00 H new ATOM 0 HG2 MET A 25 -7.039 7.935 2.014 1.00 0.00 H new ATOM 0 HG3 MET A 25 -7.383 7.965 0.296 1.00 0.00 H new ATOM 0 HE1 MET A 25 -10.621 6.334 1.805 1.00 0.00 H new ATOM 0 HE2 MET A 25 -9.615 7.609 2.533 1.00 0.00 H new ATOM 0 HE3 MET A 25 -9.961 7.637 0.788 1.00 0.00 H new ATOM 400 N GLU A 26 -4.761 7.804 -1.866 1.00 0.00 N ATOM 401 CA GLU A 26 -4.780 8.860 -2.860 1.00 0.00 C ATOM 402 C GLU A 26 -4.741 8.299 -4.288 1.00 0.00 C ATOM 403 O GLU A 26 -5.568 8.640 -5.122 1.00 0.00 O ATOM 404 CB GLU A 26 -3.553 9.757 -2.652 1.00 0.00 C ATOM 405 CG GLU A 26 -3.538 11.028 -3.473 1.00 0.00 C ATOM 406 CD GLU A 26 -4.565 12.018 -3.004 1.00 0.00 C ATOM 407 OE1 GLU A 26 -4.239 12.866 -2.144 1.00 0.00 O ATOM 408 OE2 GLU A 26 -5.711 11.989 -3.479 1.00 0.00 O ATOM 0 H GLU A 26 -3.887 7.752 -1.343 1.00 0.00 H new ATOM 0 HA GLU A 26 -5.706 9.422 -2.739 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.493 10.024 -1.597 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.658 9.181 -2.887 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -2.548 11.481 -3.420 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -3.722 10.785 -4.520 1.00 0.00 H new ATOM 415 N LYS A 27 -3.791 7.442 -4.547 1.00 0.00 N ATOM 416 CA LYS A 27 -3.515 6.998 -5.898 1.00 0.00 C ATOM 417 C LYS A 27 -4.257 5.738 -6.304 1.00 0.00 C ATOM 418 O LYS A 27 -4.753 5.651 -7.423 1.00 0.00 O ATOM 419 CB LYS A 27 -2.013 6.769 -6.067 1.00 0.00 C ATOM 420 CG LYS A 27 -1.150 7.991 -5.806 1.00 0.00 C ATOM 421 CD LYS A 27 -1.455 9.111 -6.773 1.00 0.00 C ATOM 422 CE LYS A 27 -0.491 10.264 -6.587 1.00 0.00 C ATOM 423 NZ LYS A 27 -0.723 11.343 -7.565 1.00 0.00 N ATOM 0 H LYS A 27 -3.186 7.030 -3.836 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.873 7.793 -6.552 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.703 5.971 -5.392 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.825 6.419 -7.082 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.311 8.338 -4.785 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.098 7.717 -5.887 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.392 8.741 -7.796 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.477 9.459 -6.622 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.593 10.662 -5.577 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.532 9.900 -6.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.042 12.112 -7.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.601 10.971 -8.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.690 11.709 -7.455 1.00 0.00 H new ATOM 437 N GLU A 28 -4.351 4.780 -5.418 1.00 0.00 N ATOM 438 CA GLU A 28 -4.845 3.469 -5.808 1.00 0.00 C ATOM 439 C GLU A 28 -6.273 3.200 -5.370 1.00 0.00 C ATOM 440 O GLU A 28 -6.887 2.250 -5.859 1.00 0.00 O ATOM 441 CB GLU A 28 -3.949 2.396 -5.214 1.00 0.00 C ATOM 442 CG GLU A 28 -2.502 2.448 -5.662 1.00 0.00 C ATOM 443 CD GLU A 28 -2.349 2.274 -7.148 1.00 0.00 C ATOM 444 OE1 GLU A 28 -1.941 3.226 -7.831 1.00 0.00 O ATOM 445 OE2 GLU A 28 -2.616 1.167 -7.663 1.00 0.00 O ATOM 0 H GLU A 28 -4.098 4.872 -4.434 1.00 0.00 H new ATOM 0 HA GLU A 28 -4.832 3.449 -6.898 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.980 2.479 -4.128 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.358 1.419 -5.471 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.068 3.403 -5.365 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.939 1.669 -5.149 1.00 0.00 H new ATOM 452 N ASP A 29 -6.775 4.016 -4.446 1.00 0.00 N ATOM 453 CA ASP A 29 -8.097 3.812 -3.812 1.00 0.00 C ATOM 454 C ASP A 29 -8.093 2.488 -3.058 1.00 0.00 C ATOM 455 O ASP A 29 -8.477 1.440 -3.582 1.00 0.00 O ATOM 456 CB ASP A 29 -9.275 3.881 -4.816 1.00 0.00 C ATOM 457 CG ASP A 29 -10.636 3.691 -4.155 1.00 0.00 C ATOM 458 OD1 ASP A 29 -11.174 4.657 -3.582 1.00 0.00 O ATOM 459 OD2 ASP A 29 -11.216 2.586 -4.224 1.00 0.00 O ATOM 0 H ASP A 29 -6.283 4.843 -4.108 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.259 4.635 -3.115 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -9.256 4.845 -5.324 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -9.139 3.116 -5.580 1.00 0.00 H new ATOM 464 N ALA A 30 -7.578 2.523 -1.864 1.00 0.00 N ATOM 465 CA ALA A 30 -7.428 1.333 -1.069 1.00 0.00 C ATOM 466 C ALA A 30 -8.088 1.525 0.267 1.00 0.00 C ATOM 467 O ALA A 30 -8.610 2.608 0.559 1.00 0.00 O ATOM 468 CB ALA A 30 -5.944 1.020 -0.886 1.00 0.00 C ATOM 0 H ALA A 30 -7.249 3.376 -1.411 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.906 0.496 -1.579 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.834 0.118 -0.284 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -5.482 0.864 -1.861 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -5.456 1.854 -0.383 1.00 0.00 H new ATOM 474 N LYS A 31 -8.073 0.496 1.078 1.00 0.00 N ATOM 475 CA LYS A 31 -8.604 0.587 2.420 1.00 0.00 C ATOM 476 C LYS A 31 -7.548 1.185 3.310 1.00 0.00 C ATOM 477 O LYS A 31 -7.791 2.144 4.058 1.00 0.00 O ATOM 478 CB LYS A 31 -9.017 -0.786 2.953 1.00 0.00 C ATOM 479 CG LYS A 31 -10.199 -1.401 2.242 1.00 0.00 C ATOM 480 CD LYS A 31 -10.584 -2.727 2.873 1.00 0.00 C ATOM 481 CE LYS A 31 -11.913 -3.235 2.341 1.00 0.00 C ATOM 482 NZ LYS A 31 -13.029 -2.288 2.613 1.00 0.00 N ATOM 0 H LYS A 31 -7.697 -0.420 0.832 1.00 0.00 H new ATOM 0 HA LYS A 31 -9.495 1.215 2.407 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.167 -1.464 2.873 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.253 -0.695 4.013 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -11.047 -0.717 2.279 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.957 -1.552 1.190 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -9.806 -3.464 2.674 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.645 -2.611 3.955 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -11.833 -3.400 1.267 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -12.139 -4.200 2.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -13.847 -2.813 2.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.723 -1.584 3.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -13.297 -1.805 1.732 1.00 0.00 H new ATOM 496 N TYR A 32 -6.371 0.644 3.205 1.00 0.00 N ATOM 497 CA TYR A 32 -5.246 1.098 3.948 1.00 0.00 C ATOM 498 C TYR A 32 -3.990 0.680 3.238 1.00 0.00 C ATOM 499 O TYR A 32 -3.985 -0.300 2.484 1.00 0.00 O ATOM 500 CB TYR A 32 -5.267 0.566 5.412 1.00 0.00 C ATOM 501 CG TYR A 32 -5.275 -0.947 5.545 1.00 0.00 C ATOM 502 CD1 TYR A 32 -6.458 -1.666 5.461 1.00 0.00 C ATOM 503 CD2 TYR A 32 -4.097 -1.651 5.745 1.00 0.00 C ATOM 504 CE1 TYR A 32 -6.466 -3.036 5.563 1.00 0.00 C ATOM 505 CE2 TYR A 32 -4.099 -3.018 5.853 1.00 0.00 C ATOM 506 CZ TYR A 32 -5.285 -3.706 5.758 1.00 0.00 C ATOM 507 OH TYR A 32 -5.289 -5.064 5.842 1.00 0.00 O ATOM 0 H TYR A 32 -6.168 -0.141 2.586 1.00 0.00 H new ATOM 0 HA TYR A 32 -5.283 2.185 4.012 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.396 0.957 5.937 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -6.148 0.965 5.915 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -7.389 -1.140 5.313 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.163 -1.114 5.817 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.395 -3.581 5.490 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.173 -3.551 6.012 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.374 -5.386 5.980 1.00 0.00 H new ATOM 517 N GLY A 33 -2.965 1.438 3.424 1.00 0.00 N ATOM 518 CA GLY A 33 -1.686 1.091 2.897 1.00 0.00 C ATOM 519 C GLY A 33 -0.789 0.829 4.043 1.00 0.00 C ATOM 520 O GLY A 33 -1.000 1.394 5.135 1.00 0.00 O ATOM 0 H GLY A 33 -2.987 2.315 3.944 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.760 0.210 2.259 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.294 1.899 2.280 1.00 0.00 H new ATOM 524 N SER A 34 0.149 -0.029 3.871 1.00 0.00 N ATOM 525 CA SER A 34 1.011 -0.421 4.939 1.00 0.00 C ATOM 526 C SER A 34 2.370 -0.822 4.403 1.00 0.00 C ATOM 527 O SER A 34 2.585 -0.860 3.180 1.00 0.00 O ATOM 528 CB SER A 34 0.359 -1.577 5.710 1.00 0.00 C ATOM 529 OG SER A 34 -0.893 -1.167 6.248 1.00 0.00 O ATOM 0 H SER A 34 0.347 -0.486 2.981 1.00 0.00 H new ATOM 0 HA SER A 34 1.160 0.419 5.617 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.216 -2.430 5.047 1.00 0.00 H new ATOM 0 HB3 SER A 34 1.018 -1.905 6.514 1.00 0.00 H new ATOM 0 HG SER A 34 -1.300 -1.913 6.736 1.00 0.00 H new ATOM 535 N CYS A 35 3.272 -1.086 5.292 1.00 0.00 N ATOM 536 CA CYS A 35 4.582 -1.497 4.930 1.00 0.00 C ATOM 537 C CYS A 35 4.734 -2.936 5.343 1.00 0.00 C ATOM 538 O CYS A 35 4.726 -3.256 6.532 1.00 0.00 O ATOM 539 CB CYS A 35 5.616 -0.620 5.623 1.00 0.00 C ATOM 540 SG CYS A 35 7.283 -0.778 4.941 1.00 0.00 S ATOM 0 H CYS A 35 3.115 -1.021 6.298 1.00 0.00 H new ATOM 0 HA CYS A 35 4.738 -1.398 3.856 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.302 0.421 5.552 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.642 -0.873 6.683 1.00 0.00 H new ATOM 545 N SER A 36 4.841 -3.792 4.382 1.00 0.00 N ATOM 546 CA SER A 36 4.886 -5.188 4.628 1.00 0.00 C ATOM 547 C SER A 36 6.279 -5.720 4.316 1.00 0.00 C ATOM 548 O SER A 36 6.689 -5.775 3.153 1.00 0.00 O ATOM 549 CB SER A 36 3.821 -5.856 3.769 1.00 0.00 C ATOM 550 OG SER A 36 2.567 -5.190 3.947 1.00 0.00 O ATOM 0 H SER A 36 4.900 -3.536 3.396 1.00 0.00 H new ATOM 0 HA SER A 36 4.682 -5.406 5.676 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.114 -5.824 2.720 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.727 -6.907 4.042 1.00 0.00 H new ATOM 0 HG SER A 36 1.845 -5.853 3.973 1.00 0.00 H new ATOM 556 N HIS A 37 7.034 -6.015 5.378 1.00 0.00 N ATOM 557 CA HIS A 37 8.402 -6.582 5.304 1.00 0.00 C ATOM 558 C HIS A 37 9.390 -5.578 4.732 1.00 0.00 C ATOM 559 O HIS A 37 10.502 -5.932 4.341 1.00 0.00 O ATOM 560 CB HIS A 37 8.450 -7.899 4.500 1.00 0.00 C ATOM 561 CG HIS A 37 7.630 -9.012 5.077 1.00 0.00 C ATOM 562 ND1 HIS A 37 8.086 -9.882 6.037 1.00 0.00 N ATOM 563 CD2 HIS A 37 6.358 -9.400 4.797 1.00 0.00 C ATOM 564 CE1 HIS A 37 7.116 -10.754 6.307 1.00 0.00 C ATOM 565 NE2 HIS A 37 6.036 -10.503 5.578 1.00 0.00 N ATOM 0 H HIS A 37 6.714 -5.867 6.335 1.00 0.00 H new ATOM 0 HA HIS A 37 8.694 -6.811 6.329 1.00 0.00 H new ATOM 0 HB2 HIS A 37 8.108 -7.702 3.484 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.487 -8.228 4.429 1.00 0.00 H new ATOM 0 HD2 HIS A 37 5.702 -8.926 4.082 1.00 0.00 H new ATOM 0 HE1 HIS A 37 7.198 -11.558 7.024 1.00 0.00 H new ATOM 0 HE2 HIS A 37 5.153 -11.014 5.589 1.00 0.00 H new ATOM 573 N GLY A 38 9.007 -4.329 4.729 1.00 0.00 N ATOM 574 CA GLY A 38 9.853 -3.301 4.179 1.00 0.00 C ATOM 575 C GLY A 38 9.470 -2.968 2.766 1.00 0.00 C ATOM 576 O GLY A 38 10.144 -2.191 2.091 1.00 0.00 O ATOM 0 H GLY A 38 8.116 -3.998 5.100 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.786 -2.405 4.796 1.00 0.00 H new ATOM 0 HA3 GLY A 38 10.892 -3.630 4.207 1.00 0.00 H new ATOM 580 N ASP A 39 8.398 -3.564 2.305 1.00 0.00 N ATOM 581 CA ASP A 39 7.892 -3.294 0.985 1.00 0.00 C ATOM 582 C ASP A 39 6.563 -2.631 1.102 1.00 0.00 C ATOM 583 O ASP A 39 5.734 -3.031 1.917 1.00 0.00 O ATOM 584 CB ASP A 39 7.786 -4.563 0.143 1.00 0.00 C ATOM 585 CG ASP A 39 9.132 -5.170 -0.154 1.00 0.00 C ATOM 586 OD1 ASP A 39 9.949 -4.526 -0.846 1.00 0.00 O ATOM 587 OD2 ASP A 39 9.409 -6.310 0.284 1.00 0.00 O ATOM 0 H ASP A 39 7.855 -4.247 2.833 1.00 0.00 H new ATOM 0 HA ASP A 39 8.593 -2.634 0.474 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.169 -5.293 0.667 1.00 0.00 H new ATOM 0 HB3 ASP A 39 7.280 -4.332 -0.794 1.00 0.00 H new ATOM 592 N CYS A 40 6.365 -1.620 0.322 1.00 0.00 N ATOM 593 CA CYS A 40 5.154 -0.836 0.375 1.00 0.00 C ATOM 594 C CYS A 40 4.009 -1.624 -0.257 1.00 0.00 C ATOM 595 O CYS A 40 4.170 -2.173 -1.355 1.00 0.00 O ATOM 596 CB CYS A 40 5.394 0.486 -0.359 1.00 0.00 C ATOM 597 SG CYS A 40 4.059 1.702 -0.218 1.00 0.00 S ATOM 0 H CYS A 40 7.037 -1.305 -0.378 1.00 0.00 H new ATOM 0 HA CYS A 40 4.881 -0.619 1.408 1.00 0.00 H new ATOM 0 HB2 CYS A 40 6.312 0.933 0.022 1.00 0.00 H new ATOM 0 HB3 CYS A 40 5.558 0.272 -1.415 1.00 0.00 H new ATOM 602 N TYR A 41 2.889 -1.721 0.446 1.00 0.00 N ATOM 603 CA TYR A 41 1.728 -2.459 -0.029 1.00 0.00 C ATOM 604 C TYR A 41 0.429 -1.737 0.257 1.00 0.00 C ATOM 605 O TYR A 41 0.270 -1.090 1.295 1.00 0.00 O ATOM 606 CB TYR A 41 1.667 -3.872 0.572 1.00 0.00 C ATOM 607 CG TYR A 41 2.473 -4.902 -0.172 1.00 0.00 C ATOM 608 CD1 TYR A 41 3.811 -5.130 0.111 1.00 0.00 C ATOM 609 CD2 TYR A 41 1.880 -5.652 -1.171 1.00 0.00 C ATOM 610 CE1 TYR A 41 4.529 -6.077 -0.593 1.00 0.00 C ATOM 611 CE2 TYR A 41 2.582 -6.593 -1.868 1.00 0.00 C ATOM 612 CZ TYR A 41 3.904 -6.806 -1.581 1.00 0.00 C ATOM 613 OH TYR A 41 4.604 -7.738 -2.295 1.00 0.00 O ATOM 0 H TYR A 41 2.760 -1.290 1.362 1.00 0.00 H new ATOM 0 HA TYR A 41 1.848 -2.536 -1.110 1.00 0.00 H new ATOM 0 HB2 TYR A 41 2.018 -3.830 1.603 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.627 -4.196 0.602 1.00 0.00 H new ATOM 0 HD1 TYR A 41 4.297 -4.561 0.890 1.00 0.00 H new ATOM 0 HD2 TYR A 41 0.838 -5.490 -1.405 1.00 0.00 H new ATOM 0 HE1 TYR A 41 5.572 -6.245 -0.371 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.096 -7.167 -2.643 1.00 0.00 H new ATOM 0 HH TYR A 41 4.011 -8.161 -2.951 1.00 0.00 H new ATOM 623 N CYS A 42 -0.486 -1.853 -0.662 1.00 0.00 N ATOM 624 CA CYS A 42 -1.816 -1.300 -0.522 1.00 0.00 C ATOM 625 C CYS A 42 -2.766 -2.454 -0.307 1.00 0.00 C ATOM 626 O CYS A 42 -2.619 -3.479 -0.958 1.00 0.00 O ATOM 627 CB CYS A 42 -2.209 -0.564 -1.802 1.00 0.00 C ATOM 628 SG CYS A 42 -1.025 0.710 -2.328 1.00 0.00 S ATOM 0 H CYS A 42 -0.334 -2.340 -1.545 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.850 -0.600 0.313 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.322 -1.292 -2.605 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.184 -0.099 -1.655 1.00 0.00 H new ATOM 633 N TYR A 43 -3.700 -2.324 0.599 1.00 0.00 N ATOM 634 CA TYR A 43 -4.638 -3.394 0.864 1.00 0.00 C ATOM 635 C TYR A 43 -6.044 -3.008 0.475 1.00 0.00 C ATOM 636 O TYR A 43 -6.518 -1.897 0.781 1.00 0.00 O ATOM 637 CB TYR A 43 -4.554 -3.864 2.315 1.00 0.00 C ATOM 638 CG TYR A 43 -3.253 -4.574 2.630 1.00 0.00 C ATOM 639 CD1 TYR A 43 -3.180 -5.954 2.601 1.00 0.00 C ATOM 640 CD2 TYR A 43 -2.095 -3.863 2.927 1.00 0.00 C ATOM 641 CE1 TYR A 43 -2.000 -6.613 2.853 1.00 0.00 C ATOM 642 CE2 TYR A 43 -0.911 -4.510 3.186 1.00 0.00 C ATOM 643 CZ TYR A 43 -0.868 -5.892 3.144 1.00 0.00 C ATOM 644 OH TYR A 43 0.307 -6.552 3.383 1.00 0.00 O ATOM 0 H TYR A 43 -3.835 -1.489 1.168 1.00 0.00 H new ATOM 0 HA TYR A 43 -4.356 -4.240 0.237 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -4.663 -3.005 2.977 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -5.388 -4.534 2.523 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -4.068 -6.526 2.376 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.127 -2.784 2.954 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.963 -7.692 2.822 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -0.021 -3.944 3.420 1.00 0.00 H new ATOM 0 HH TYR A 43 0.321 -7.390 2.875 1.00 0.00 H new ATOM 654 N TYR A 44 -6.694 -3.910 -0.213 1.00 0.00 N ATOM 655 CA TYR A 44 -8.016 -3.691 -0.745 1.00 0.00 C ATOM 656 C TYR A 44 -8.951 -4.759 -0.236 1.00 0.00 C ATOM 657 O TYR A 44 -8.598 -5.564 0.650 1.00 0.00 O ATOM 658 CB TYR A 44 -7.992 -3.806 -2.277 1.00 0.00 C ATOM 659 CG TYR A 44 -6.969 -2.960 -2.959 1.00 0.00 C ATOM 660 CD1 TYR A 44 -7.210 -1.635 -3.245 1.00 0.00 C ATOM 661 CD2 TYR A 44 -5.755 -3.499 -3.322 1.00 0.00 C ATOM 662 CE1 TYR A 44 -6.264 -0.868 -3.874 1.00 0.00 C ATOM 663 CE2 TYR A 44 -4.813 -2.746 -3.946 1.00 0.00 C ATOM 664 CZ TYR A 44 -5.065 -1.433 -4.220 1.00 0.00 C ATOM 665 OH TYR A 44 -4.113 -0.687 -4.835 1.00 0.00 O ATOM 0 H TYR A 44 -6.314 -4.833 -0.424 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.347 -2.699 -0.437 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.817 -4.848 -2.545 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.976 -3.539 -2.661 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -8.157 -1.194 -2.970 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.549 -4.537 -3.107 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -6.462 0.171 -4.094 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.867 -3.185 -4.225 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.536 -0.272 -4.160 1.00 0.00 H new ATOM 675 N HIS A 45 -10.137 -4.763 -0.785 1.00 0.00 N ATOM 676 CA HIS A 45 -11.097 -5.795 -0.534 1.00 0.00 C ATOM 677 C HIS A 45 -10.793 -6.989 -1.441 1.00 0.00 C ATOM 678 O HIS A 45 -10.292 -6.821 -2.559 1.00 0.00 O ATOM 679 CB HIS A 45 -12.555 -5.288 -0.762 1.00 0.00 C ATOM 680 CG HIS A 45 -12.888 -4.833 -2.170 1.00 0.00 C ATOM 681 ND1 HIS A 45 -13.031 -3.515 -2.544 1.00 0.00 N ATOM 682 CD2 HIS A 45 -13.144 -5.561 -3.284 1.00 0.00 C ATOM 683 CE1 HIS A 45 -13.364 -3.478 -3.836 1.00 0.00 C ATOM 684 NE2 HIS A 45 -13.444 -4.702 -4.337 1.00 0.00 N ATOM 0 H HIS A 45 -10.463 -4.040 -1.426 1.00 0.00 H new ATOM 0 HA HIS A 45 -11.023 -6.098 0.510 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -13.244 -6.087 -0.487 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.741 -4.458 -0.080 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -13.119 -6.639 -3.345 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -13.544 -2.573 -4.397 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -13.677 -4.961 -5.296 1.00 0.00 H new ATOM 692 N CYS A 46 -11.025 -8.149 -0.941 1.00 0.00 N ATOM 693 CA CYS A 46 -10.892 -9.358 -1.696 1.00 0.00 C ATOM 694 C CYS A 46 -12.202 -9.608 -2.427 1.00 0.00 C ATOM 695 O CYS A 46 -13.166 -10.064 -1.783 1.00 0.00 O ATOM 696 CB CYS A 46 -10.601 -10.499 -0.743 1.00 0.00 C ATOM 697 SG CYS A 46 -9.216 -10.159 0.383 1.00 0.00 S ATOM 698 OXT CYS A 46 -12.301 -9.309 -3.634 1.00 0.00 O ATOM 0 H CYS A 46 -11.319 -8.295 0.025 1.00 0.00 H new ATOM 0 HA CYS A 46 -10.079 -9.280 -2.417 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -11.495 -10.709 -0.155 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -10.380 -11.397 -1.319 1.00 0.00 H new TER 703 CYS A 46