USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 316 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 14 ASN : amide:sc= -0.157 K(o=0.64,f=-0.3) USER MOD Set 1.2: A 21 SER OG : rot -87:sc= 0.795 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 4:sc= 1.04 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0245) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0896 USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 35:sc= 0.302 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -25:sc= 0.472 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 24.942 -15.854 8.901 1.00 0.00 N ATOM 2 CA GLY A 1 23.772 -15.568 9.710 1.00 0.00 C ATOM 3 C GLY A 1 22.604 -15.068 8.884 1.00 0.00 C ATOM 4 O GLY A 1 22.738 -14.110 8.122 1.00 0.00 O ATOM 0 H1 GLY A 1 25.712 -16.192 9.512 1.00 0.00 H new ATOM 0 H2 GLY A 1 24.709 -16.586 8.200 1.00 0.00 H new ATOM 0 H3 GLY A 1 25.245 -14.989 8.410 1.00 0.00 H new ATOM 0 HA2 GLY A 1 23.475 -16.470 10.245 1.00 0.00 H new ATOM 0 HA3 GLY A 1 24.028 -14.821 10.462 1.00 0.00 H new ATOM 8 N SER A 2 21.455 -15.719 9.032 1.00 0.00 N ATOM 9 CA SER A 2 20.259 -15.338 8.289 1.00 0.00 C ATOM 10 C SER A 2 19.078 -15.128 9.232 1.00 0.00 C ATOM 11 O SER A 2 18.921 -15.847 10.219 1.00 0.00 O ATOM 12 CB SER A 2 19.915 -16.409 7.253 1.00 0.00 C ATOM 13 OG SER A 2 19.296 -17.529 7.862 1.00 0.00 O ATOM 0 H SER A 2 21.327 -16.513 9.660 1.00 0.00 H new ATOM 0 HA SER A 2 20.463 -14.398 7.776 1.00 0.00 H new ATOM 0 HB2 SER A 2 19.251 -15.989 6.498 1.00 0.00 H new ATOM 0 HB3 SER A 2 20.822 -16.726 6.739 1.00 0.00 H new ATOM 0 HG SER A 2 19.085 -18.198 7.178 1.00 0.00 H new ATOM 19 N SER A 3 18.249 -14.137 8.919 1.00 0.00 N ATOM 20 CA SER A 3 17.083 -13.828 9.739 1.00 0.00 C ATOM 21 C SER A 3 16.062 -13.016 8.948 1.00 0.00 C ATOM 22 O SER A 3 16.383 -12.433 7.913 1.00 0.00 O ATOM 23 CB SER A 3 17.504 -13.057 10.992 1.00 0.00 C ATOM 24 OG SER A 3 18.133 -13.913 11.930 1.00 0.00 O ATOM 0 H SER A 3 18.363 -13.535 8.104 1.00 0.00 H new ATOM 0 HA SER A 3 16.620 -14.769 10.038 1.00 0.00 H new ATOM 0 HB2 SER A 3 18.185 -12.252 10.716 1.00 0.00 H new ATOM 0 HB3 SER A 3 16.630 -12.593 11.448 1.00 0.00 H new ATOM 0 HG SER A 3 18.218 -14.811 11.547 1.00 0.00 H new ATOM 30 N GLY A 4 14.829 -12.984 9.444 1.00 0.00 N ATOM 31 CA GLY A 4 13.778 -12.242 8.772 1.00 0.00 C ATOM 32 C GLY A 4 12.416 -12.470 9.397 1.00 0.00 C ATOM 33 O GLY A 4 11.765 -13.481 9.131 1.00 0.00 O ATOM 0 H GLY A 4 14.539 -13.459 10.299 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.014 -11.178 8.800 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.746 -12.534 7.722 1.00 0.00 H new ATOM 37 N SER A 5 11.984 -11.530 10.231 1.00 0.00 N ATOM 38 CA SER A 5 10.693 -11.636 10.900 1.00 0.00 C ATOM 39 C SER A 5 9.601 -12.035 9.913 1.00 0.00 C ATOM 40 O SER A 5 9.386 -11.365 8.903 1.00 0.00 O ATOM 41 CB SER A 5 10.331 -10.309 11.570 1.00 0.00 C ATOM 42 OG SER A 5 9.152 -10.434 12.345 1.00 0.00 O ATOM 0 H SER A 5 12.509 -10.686 10.460 1.00 0.00 H new ATOM 0 HA SER A 5 10.770 -12.411 11.663 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.154 -9.982 12.205 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.190 -9.541 10.810 1.00 0.00 H new ATOM 0 HG SER A 5 8.943 -9.573 12.764 1.00 0.00 H new ATOM 48 N SER A 6 8.913 -13.132 10.213 1.00 0.00 N ATOM 49 CA SER A 6 7.845 -13.624 9.350 1.00 0.00 C ATOM 50 C SER A 6 6.477 -13.354 9.971 1.00 0.00 C ATOM 51 O SER A 6 6.323 -13.370 11.192 1.00 0.00 O ATOM 52 CB SER A 6 8.015 -15.123 9.096 1.00 0.00 C ATOM 53 OG SER A 6 8.046 -15.847 10.314 1.00 0.00 O ATOM 0 H SER A 6 9.076 -13.697 11.047 1.00 0.00 H new ATOM 0 HA SER A 6 7.905 -13.093 8.400 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.196 -15.485 8.475 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.937 -15.299 8.541 1.00 0.00 H new ATOM 0 HG SER A 6 8.154 -16.802 10.124 1.00 0.00 H new ATOM 59 N GLY A 7 5.486 -13.107 9.120 1.00 0.00 N ATOM 60 CA GLY A 7 4.144 -12.837 9.602 1.00 0.00 C ATOM 61 C GLY A 7 3.325 -12.030 8.615 1.00 0.00 C ATOM 62 O GLY A 7 3.785 -11.008 8.103 1.00 0.00 O ATOM 0 H GLY A 7 5.589 -13.089 8.105 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.637 -13.781 9.804 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.202 -12.298 10.547 1.00 0.00 H new ATOM 66 N THR A 8 2.107 -12.488 8.345 1.00 0.00 N ATOM 67 CA THR A 8 1.222 -11.804 7.410 1.00 0.00 C ATOM 68 C THR A 8 -0.235 -11.935 7.836 1.00 0.00 C ATOM 69 O THR A 8 -0.672 -13.001 8.268 1.00 0.00 O ATOM 70 CB THR A 8 1.380 -12.356 5.981 1.00 0.00 C ATOM 71 OG1 THR A 8 0.544 -11.623 5.078 1.00 0.00 O ATOM 72 CG2 THR A 8 1.019 -13.833 5.928 1.00 0.00 C ATOM 0 H THR A 8 1.710 -13.331 8.761 1.00 0.00 H new ATOM 0 HA THR A 8 1.506 -10.752 7.418 1.00 0.00 H new ATOM 0 HB THR A 8 2.423 -12.242 5.684 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.651 -11.979 4.171 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.138 -14.200 4.909 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.676 -14.392 6.594 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.016 -13.966 6.243 1.00 0.00 H new ATOM 80 N GLY A 9 -0.985 -10.844 7.710 1.00 0.00 N ATOM 81 CA GLY A 9 -2.386 -10.859 8.086 1.00 0.00 C ATOM 82 C GLY A 9 -3.309 -10.893 6.883 1.00 0.00 C ATOM 83 O GLY A 9 -3.055 -11.614 5.919 1.00 0.00 O ATOM 0 H GLY A 9 -0.647 -9.950 7.354 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.581 -11.728 8.714 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.608 -9.976 8.685 1.00 0.00 H new ATOM 87 N GLU A 10 -4.383 -10.112 6.941 1.00 0.00 N ATOM 88 CA GLU A 10 -5.347 -10.058 5.849 1.00 0.00 C ATOM 89 C GLU A 10 -5.878 -8.640 5.661 1.00 0.00 C ATOM 90 O GLU A 10 -6.574 -8.106 6.524 1.00 0.00 O ATOM 91 CB GLU A 10 -6.509 -11.018 6.116 1.00 0.00 C ATOM 92 CG GLU A 10 -6.103 -12.482 6.103 1.00 0.00 C ATOM 93 CD GLU A 10 -5.857 -13.008 4.702 1.00 0.00 C ATOM 94 OE1 GLU A 10 -6.815 -13.029 3.901 1.00 0.00 O ATOM 95 OE2 GLU A 10 -4.709 -13.398 4.407 1.00 0.00 O ATOM 0 H GLU A 10 -4.607 -9.508 7.732 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.838 -10.361 4.934 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.951 -10.781 7.084 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.282 -10.857 5.365 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.199 -12.610 6.699 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.884 -13.076 6.578 1.00 0.00 H new ATOM 102 N LYS A 11 -5.543 -8.035 4.526 1.00 0.00 N ATOM 103 CA LYS A 11 -5.986 -6.679 4.222 1.00 0.00 C ATOM 104 C LYS A 11 -6.411 -6.560 2.762 1.00 0.00 C ATOM 105 O LYS A 11 -5.828 -7.174 1.868 1.00 0.00 O ATOM 106 CB LYS A 11 -4.868 -5.677 4.522 1.00 0.00 C ATOM 107 CG LYS A 11 -4.625 -5.464 6.006 1.00 0.00 C ATOM 108 CD LYS A 11 -3.207 -4.990 6.276 1.00 0.00 C ATOM 109 CE LYS A 11 -2.887 -5.006 7.763 1.00 0.00 C ATOM 110 NZ LYS A 11 -2.649 -6.388 8.264 1.00 0.00 N ATOM 0 H LYS A 11 -4.966 -8.462 3.801 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.847 -6.454 4.852 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.945 -6.025 4.057 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.116 -4.720 4.062 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.334 -4.731 6.390 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.807 -6.395 6.543 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.501 -5.628 5.744 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.080 -3.980 5.886 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.005 -4.394 7.951 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.711 -4.556 8.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.352 -6.350 9.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.526 -6.942 8.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.903 -6.839 7.697 1.00 0.00 H new ATOM 124 N PRO A 12 -7.452 -5.751 2.512 1.00 0.00 N ATOM 125 CA PRO A 12 -7.977 -5.531 1.162 1.00 0.00 C ATOM 126 C PRO A 12 -7.017 -4.729 0.290 1.00 0.00 C ATOM 127 O PRO A 12 -6.886 -4.987 -0.907 1.00 0.00 O ATOM 128 CB PRO A 12 -9.265 -4.741 1.406 1.00 0.00 C ATOM 129 CG PRO A 12 -9.048 -4.058 2.712 1.00 0.00 C ATOM 130 CD PRO A 12 -8.195 -4.988 3.529 1.00 0.00 C ATOM 0 HA PRO A 12 -8.131 -6.468 0.627 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.445 -4.021 0.608 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.133 -5.400 1.443 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.554 -3.097 2.572 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.997 -3.859 3.211 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.524 -4.441 4.191 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.801 -5.640 4.158 1.00 0.00 H new ATOM 138 N TYR A 13 -6.348 -3.754 0.897 1.00 0.00 N ATOM 139 CA TYR A 13 -5.402 -2.912 0.175 1.00 0.00 C ATOM 140 C TYR A 13 -4.005 -3.526 0.191 1.00 0.00 C ATOM 141 O TYR A 13 -3.532 -3.993 1.226 1.00 0.00 O ATOM 142 CB TYR A 13 -5.363 -1.511 0.788 1.00 0.00 C ATOM 143 CG TYR A 13 -6.719 -0.847 0.867 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.527 -1.007 1.986 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.192 -0.062 -0.177 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.768 -0.402 2.063 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.430 0.547 -0.108 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.214 0.374 1.014 1.00 0.00 C ATOM 149 OH TYR A 13 -10.449 0.977 1.085 1.00 0.00 O ATOM 0 H TYR A 13 -6.444 -3.528 1.887 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.735 -2.839 -0.860 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.940 -1.574 1.790 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.694 -0.884 0.198 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.180 -1.614 2.809 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.582 0.074 -1.057 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.384 -0.536 2.940 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.782 1.155 -0.928 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.611 1.488 0.265 1.00 0.00 H new ATOM 159 N ASN A 14 -3.349 -3.519 -0.965 1.00 0.00 N ATOM 160 CA ASN A 14 -2.006 -4.074 -1.085 1.00 0.00 C ATOM 161 C ASN A 14 -1.186 -3.296 -2.110 1.00 0.00 C ATOM 162 O ASN A 14 -1.508 -3.283 -3.298 1.00 0.00 O ATOM 163 CB ASN A 14 -2.075 -5.550 -1.485 1.00 0.00 C ATOM 164 CG ASN A 14 -2.922 -6.368 -0.529 1.00 0.00 C ATOM 165 OD1 ASN A 14 -2.414 -6.936 0.437 1.00 0.00 O ATOM 166 ND2 ASN A 14 -4.222 -6.432 -0.797 1.00 0.00 N ATOM 0 H ASN A 14 -3.726 -3.135 -1.832 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.517 -3.990 -0.115 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.485 -5.632 -2.491 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.067 -5.963 -1.517 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.842 -6.968 -0.190 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.600 -5.945 -1.610 1.00 0.00 H new ATOM 173 N CYS A 15 -0.123 -2.650 -1.642 1.00 0.00 N ATOM 174 CA CYS A 15 0.744 -1.870 -2.516 1.00 0.00 C ATOM 175 C CYS A 15 1.331 -2.744 -3.620 1.00 0.00 C ATOM 176 O CYS A 15 1.434 -3.962 -3.476 1.00 0.00 O ATOM 177 CB CYS A 15 1.872 -1.226 -1.707 1.00 0.00 C ATOM 178 SG CYS A 15 3.024 -0.226 -2.702 1.00 0.00 S ATOM 0 H CYS A 15 0.158 -2.652 -0.662 1.00 0.00 H new ATOM 0 HA CYS A 15 0.143 -1.086 -2.977 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.435 -0.595 -0.933 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.434 -2.010 -1.199 1.00 0.00 H new ATOM 183 N LYS A 16 1.715 -2.113 -4.725 1.00 0.00 N ATOM 184 CA LYS A 16 2.293 -2.830 -5.855 1.00 0.00 C ATOM 185 C LYS A 16 3.797 -2.589 -5.941 1.00 0.00 C ATOM 186 O LYS A 16 4.563 -3.500 -6.251 1.00 0.00 O ATOM 187 CB LYS A 16 1.621 -2.395 -7.159 1.00 0.00 C ATOM 188 CG LYS A 16 1.778 -3.399 -8.288 1.00 0.00 C ATOM 189 CD LYS A 16 3.049 -3.151 -9.082 1.00 0.00 C ATOM 190 CE LYS A 16 3.334 -4.290 -10.050 1.00 0.00 C ATOM 191 NZ LYS A 16 2.695 -4.063 -11.376 1.00 0.00 N ATOM 0 H LYS A 16 1.636 -1.105 -4.862 1.00 0.00 H new ATOM 0 HA LYS A 16 2.122 -3.896 -5.703 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.559 -2.232 -6.974 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.040 -1.439 -7.473 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.795 -4.409 -7.878 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.916 -3.339 -8.952 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.957 -2.216 -9.635 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.890 -3.035 -8.398 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.411 -4.396 -10.179 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.970 -5.226 -9.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.912 -4.860 -12.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.665 -3.987 -11.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.061 -3.183 -11.792 1.00 0.00 H new ATOM 205 N GLU A 17 4.211 -1.357 -5.662 1.00 0.00 N ATOM 206 CA GLU A 17 5.623 -0.998 -5.708 1.00 0.00 C ATOM 207 C GLU A 17 6.463 -1.992 -4.911 1.00 0.00 C ATOM 208 O GLU A 17 7.339 -2.662 -5.460 1.00 0.00 O ATOM 209 CB GLU A 17 5.831 0.416 -5.160 1.00 0.00 C ATOM 210 CG GLU A 17 5.518 1.510 -6.166 1.00 0.00 C ATOM 211 CD GLU A 17 4.240 1.244 -6.938 1.00 0.00 C ATOM 212 OE1 GLU A 17 4.305 0.536 -7.965 1.00 0.00 O ATOM 213 OE2 GLU A 17 3.176 1.744 -6.517 1.00 0.00 O ATOM 0 H GLU A 17 3.589 -0.592 -5.402 1.00 0.00 H new ATOM 0 HA GLU A 17 5.945 -1.028 -6.749 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.202 0.552 -4.280 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.865 0.521 -4.832 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.432 2.464 -5.645 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.348 1.603 -6.866 1.00 0.00 H new ATOM 220 N CYS A 18 6.190 -2.083 -3.614 1.00 0.00 N ATOM 221 CA CYS A 18 6.920 -2.993 -2.740 1.00 0.00 C ATOM 222 C CYS A 18 6.122 -4.271 -2.498 1.00 0.00 C ATOM 223 O CYS A 18 6.683 -5.365 -2.440 1.00 0.00 O ATOM 224 CB CYS A 18 7.231 -2.313 -1.405 1.00 0.00 C ATOM 225 SG CYS A 18 5.758 -1.736 -0.503 1.00 0.00 S ATOM 0 H CYS A 18 5.468 -1.537 -3.145 1.00 0.00 H new ATOM 0 HA CYS A 18 7.856 -3.257 -3.232 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.780 -3.011 -0.773 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.888 -1.463 -1.587 1.00 0.00 H new ATOM 230 N GLY A 19 4.808 -4.125 -2.358 1.00 0.00 N ATOM 231 CA GLY A 19 3.954 -5.274 -2.124 1.00 0.00 C ATOM 232 C GLY A 19 3.455 -5.345 -0.695 1.00 0.00 C ATOM 233 O GLY A 19 3.162 -6.426 -0.184 1.00 0.00 O ATOM 0 H GLY A 19 4.320 -3.231 -2.403 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.101 -5.233 -2.802 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.504 -6.185 -2.359 1.00 0.00 H new ATOM 237 N LYS A 20 3.359 -4.190 -0.045 1.00 0.00 N ATOM 238 CA LYS A 20 2.893 -4.124 1.335 1.00 0.00 C ATOM 239 C LYS A 20 1.372 -4.211 1.400 1.00 0.00 C ATOM 240 O LYS A 20 0.707 -4.392 0.380 1.00 0.00 O ATOM 241 CB LYS A 20 3.369 -2.827 1.994 1.00 0.00 C ATOM 242 CG LYS A 20 4.757 -2.927 2.602 1.00 0.00 C ATOM 243 CD LYS A 20 5.139 -1.651 3.333 1.00 0.00 C ATOM 244 CE LYS A 20 4.416 -1.535 4.667 1.00 0.00 C ATOM 245 NZ LYS A 20 5.011 -0.478 5.530 1.00 0.00 N ATOM 0 H LYS A 20 3.598 -3.286 -0.452 1.00 0.00 H new ATOM 0 HA LYS A 20 3.311 -4.974 1.875 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.363 -2.029 1.252 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.660 -2.543 2.772 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.792 -3.768 3.294 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.485 -3.130 1.817 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.216 -1.634 3.499 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.899 -0.788 2.711 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.364 -1.311 4.492 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.456 -2.493 5.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.491 -0.430 6.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.008 -0.705 5.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.950 0.440 5.046 1.00 0.00 H new ATOM 259 N SER A 21 0.827 -4.081 2.605 1.00 0.00 N ATOM 260 CA SER A 21 -0.616 -4.148 2.804 1.00 0.00 C ATOM 261 C SER A 21 -1.085 -3.052 3.756 1.00 0.00 C ATOM 262 O SER A 21 -0.307 -2.536 4.558 1.00 0.00 O ATOM 263 CB SER A 21 -1.014 -5.520 3.351 1.00 0.00 C ATOM 264 OG SER A 21 -0.490 -6.562 2.547 1.00 0.00 O ATOM 0 H SER A 21 1.363 -3.929 3.459 1.00 0.00 H new ATOM 0 HA SER A 21 -1.098 -3.997 1.838 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.650 -5.627 4.373 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.101 -5.598 3.390 1.00 0.00 H new ATOM 0 HG SER A 21 -1.111 -6.753 1.813 1.00 0.00 H new ATOM 270 N PHE A 22 -2.363 -2.701 3.660 1.00 0.00 N ATOM 271 CA PHE A 22 -2.937 -1.665 4.511 1.00 0.00 C ATOM 272 C PHE A 22 -4.429 -1.903 4.726 1.00 0.00 C ATOM 273 O PHE A 22 -5.093 -2.533 3.903 1.00 0.00 O ATOM 274 CB PHE A 22 -2.713 -0.284 3.892 1.00 0.00 C ATOM 275 CG PHE A 22 -1.263 0.080 3.746 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.585 0.707 4.779 1.00 0.00 C ATOM 277 CD2 PHE A 22 -0.579 -0.205 2.576 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.749 1.042 4.648 1.00 0.00 C ATOM 279 CE2 PHE A 22 0.756 0.128 2.439 1.00 0.00 C ATOM 280 CZ PHE A 22 1.420 0.753 3.476 1.00 0.00 C ATOM 0 H PHE A 22 -3.021 -3.119 3.002 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.437 -1.707 5.479 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.188 -0.253 2.911 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.207 0.466 4.509 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.105 0.936 5.697 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.094 -0.693 1.762 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.266 1.529 5.461 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.279 -0.100 1.522 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.462 1.015 3.371 1.00 0.00 H new ATOM 290 N ARG A 23 -4.949 -1.394 5.838 1.00 0.00 N ATOM 291 CA ARG A 23 -6.362 -1.553 6.163 1.00 0.00 C ATOM 292 C ARG A 23 -7.204 -0.494 5.457 1.00 0.00 C ATOM 293 O ARG A 23 -8.159 -0.816 4.750 1.00 0.00 O ATOM 294 CB ARG A 23 -6.572 -1.462 7.675 1.00 0.00 C ATOM 295 CG ARG A 23 -6.426 -2.795 8.391 1.00 0.00 C ATOM 296 CD ARG A 23 -6.723 -2.664 9.877 1.00 0.00 C ATOM 297 NE ARG A 23 -6.095 -3.728 10.656 1.00 0.00 N ATOM 298 CZ ARG A 23 -6.004 -3.713 11.981 1.00 0.00 C ATOM 299 NH1 ARG A 23 -6.498 -2.694 12.671 1.00 0.00 N ATOM 300 NH2 ARG A 23 -5.418 -4.719 12.619 1.00 0.00 N ATOM 0 H ARG A 23 -4.414 -0.868 6.529 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.681 -2.536 5.817 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.854 -0.755 8.091 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.566 -1.060 7.872 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.103 -3.524 7.946 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.414 -3.174 8.253 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.369 -1.697 10.234 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.801 -2.687 10.035 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.705 -4.526 10.155 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.949 -1.919 12.184 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.427 -2.685 13.688 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.037 -5.505 12.092 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.349 -4.706 13.637 1.00 0.00 H new ATOM 314 N TRP A 24 -6.843 0.769 5.654 1.00 0.00 N ATOM 315 CA TRP A 24 -7.566 1.875 5.037 1.00 0.00 C ATOM 316 C TRP A 24 -6.771 2.465 3.876 1.00 0.00 C ATOM 317 O TRP A 24 -5.556 2.291 3.793 1.00 0.00 O ATOM 318 CB TRP A 24 -7.859 2.961 6.073 1.00 0.00 C ATOM 319 CG TRP A 24 -9.087 2.687 6.889 1.00 0.00 C ATOM 320 CD1 TRP A 24 -9.177 2.664 8.251 1.00 0.00 C ATOM 321 CD2 TRP A 24 -10.398 2.396 6.393 1.00 0.00 C ATOM 322 NE1 TRP A 24 -10.465 2.376 8.632 1.00 0.00 N ATOM 323 CE2 TRP A 24 -11.234 2.208 7.511 1.00 0.00 C ATOM 324 CE3 TRP A 24 -10.947 2.278 5.114 1.00 0.00 C ATOM 325 CZ2 TRP A 24 -12.588 1.908 7.385 1.00 0.00 C ATOM 326 CZ3 TRP A 24 -12.291 1.980 4.991 1.00 0.00 C ATOM 327 CH2 TRP A 24 -13.099 1.798 6.121 1.00 0.00 C ATOM 0 H TRP A 24 -6.055 1.052 6.236 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.508 1.488 4.649 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -7.002 3.058 6.740 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.976 3.917 5.563 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -8.356 2.846 8.929 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -10.795 2.300 9.594 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.332 2.417 4.237 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -13.213 1.767 8.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.726 1.886 4.007 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -14.146 1.566 5.992 1.00 0.00 H new ATOM 338 N ALA A 25 -7.466 3.162 2.983 1.00 0.00 N ATOM 339 CA ALA A 25 -6.824 3.778 1.829 1.00 0.00 C ATOM 340 C ALA A 25 -5.680 4.690 2.259 1.00 0.00 C ATOM 341 O ALA A 25 -4.534 4.500 1.850 1.00 0.00 O ATOM 342 CB ALA A 25 -7.844 4.557 1.011 1.00 0.00 C ATOM 0 H ALA A 25 -8.473 3.314 3.037 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.407 2.984 1.209 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.351 5.012 0.152 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.625 3.881 0.664 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.287 5.337 1.630 1.00 0.00 H new ATOM 348 N SER A 26 -5.999 5.682 3.084 1.00 0.00 N ATOM 349 CA SER A 26 -4.998 6.627 3.566 1.00 0.00 C ATOM 350 C SER A 26 -3.725 5.901 3.990 1.00 0.00 C ATOM 351 O SER A 26 -2.635 6.197 3.498 1.00 0.00 O ATOM 352 CB SER A 26 -5.553 7.435 4.741 1.00 0.00 C ATOM 353 OG SER A 26 -6.017 6.582 5.772 1.00 0.00 O ATOM 0 H SER A 26 -6.942 5.852 3.433 1.00 0.00 H new ATOM 0 HA SER A 26 -4.753 7.307 2.750 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.778 8.094 5.131 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.368 8.071 4.396 1.00 0.00 H new ATOM 0 HG SER A 26 -6.365 7.122 6.512 1.00 0.00 H new ATOM 359 N CYS A 27 -3.871 4.950 4.906 1.00 0.00 N ATOM 360 CA CYS A 27 -2.734 4.181 5.398 1.00 0.00 C ATOM 361 C CYS A 27 -1.834 3.743 4.246 1.00 0.00 C ATOM 362 O CYS A 27 -0.609 3.719 4.375 1.00 0.00 O ATOM 363 CB CYS A 27 -3.217 2.956 6.176 1.00 0.00 C ATOM 364 SG CYS A 27 -4.103 3.355 7.702 1.00 0.00 S ATOM 0 H CYS A 27 -4.766 4.693 5.323 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.156 4.821 6.065 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.869 2.364 5.534 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.358 2.331 6.420 1.00 0.00 H new ATOM 0 HG CYS A 27 -4.474 2.256 8.289 1.00 0.00 H new ATOM 370 N LEU A 28 -2.449 3.396 3.121 1.00 0.00 N ATOM 371 CA LEU A 28 -1.705 2.958 1.946 1.00 0.00 C ATOM 372 C LEU A 28 -1.137 4.151 1.184 1.00 0.00 C ATOM 373 O LEU A 28 0.011 4.126 0.736 1.00 0.00 O ATOM 374 CB LEU A 28 -2.606 2.132 1.025 1.00 0.00 C ATOM 375 CG LEU A 28 -2.142 2.001 -0.426 1.00 0.00 C ATOM 376 CD1 LEU A 28 -0.794 1.300 -0.494 1.00 0.00 C ATOM 377 CD2 LEU A 28 -3.178 1.251 -1.250 1.00 0.00 C ATOM 0 H LEU A 28 -3.461 3.410 2.998 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.875 2.338 2.284 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.703 1.131 1.446 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.601 2.577 1.029 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.029 3.001 -0.844 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.480 1.216 -1.534 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.055 1.877 0.063 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.879 0.304 -0.059 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.832 1.167 -2.280 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.322 0.254 -0.833 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.123 1.794 -1.228 1.00 0.00 H new ATOM 389 N LEU A 29 -1.946 5.195 1.042 1.00 0.00 N ATOM 390 CA LEU A 29 -1.524 6.400 0.336 1.00 0.00 C ATOM 391 C LEU A 29 -0.316 7.035 1.017 1.00 0.00 C ATOM 392 O LEU A 29 0.731 7.227 0.398 1.00 0.00 O ATOM 393 CB LEU A 29 -2.674 7.406 0.271 1.00 0.00 C ATOM 394 CG LEU A 29 -2.289 8.843 -0.080 1.00 0.00 C ATOM 395 CD1 LEU A 29 -1.994 8.970 -1.566 1.00 0.00 C ATOM 396 CD2 LEU A 29 -3.394 9.806 0.330 1.00 0.00 C ATOM 0 H LEU A 29 -2.898 5.232 1.406 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.240 6.117 -0.677 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.397 7.054 -0.465 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.180 7.412 1.236 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.385 9.101 0.472 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.722 10.000 -1.796 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.169 8.309 -1.831 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.879 8.692 -2.138 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.103 10.824 0.073 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.314 9.548 -0.194 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.557 9.736 1.405 1.00 0.00 H new ATOM 408 N LYS A 30 -0.466 7.356 2.298 1.00 0.00 N ATOM 409 CA LYS A 30 0.612 7.966 3.066 1.00 0.00 C ATOM 410 C LYS A 30 1.908 7.176 2.908 1.00 0.00 C ATOM 411 O LYS A 30 3.000 7.712 3.095 1.00 0.00 O ATOM 412 CB LYS A 30 0.230 8.048 4.545 1.00 0.00 C ATOM 413 CG LYS A 30 0.960 9.143 5.303 1.00 0.00 C ATOM 414 CD LYS A 30 0.394 10.516 4.982 1.00 0.00 C ATOM 415 CE LYS A 30 -0.784 10.858 5.881 1.00 0.00 C ATOM 416 NZ LYS A 30 -0.348 11.545 7.128 1.00 0.00 N ATOM 0 H LYS A 30 -1.325 7.203 2.826 1.00 0.00 H new ATOM 0 HA LYS A 30 0.772 8.974 2.682 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.844 8.216 4.625 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.439 7.089 5.019 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.883 8.958 6.374 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.020 9.117 5.050 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.174 11.269 5.100 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.078 10.546 3.939 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.481 11.497 5.339 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.322 9.945 6.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.179 11.761 7.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.297 10.925 7.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.143 12.429 6.884 1.00 0.00 H new ATOM 430 N HIS A 31 1.778 5.900 2.560 1.00 0.00 N ATOM 431 CA HIS A 31 2.939 5.036 2.375 1.00 0.00 C ATOM 432 C HIS A 31 3.543 5.229 0.987 1.00 0.00 C ATOM 433 O HIS A 31 4.747 5.446 0.850 1.00 0.00 O ATOM 434 CB HIS A 31 2.548 3.571 2.574 1.00 0.00 C ATOM 435 CG HIS A 31 3.418 2.612 1.822 1.00 0.00 C ATOM 436 ND1 HIS A 31 4.759 2.438 2.094 1.00 0.00 N ATOM 437 CD2 HIS A 31 3.131 1.770 0.801 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.259 1.533 1.273 1.00 0.00 C ATOM 439 NE2 HIS A 31 4.292 1.111 0.479 1.00 0.00 N ATOM 0 H HIS A 31 0.881 5.441 2.400 1.00 0.00 H new ATOM 0 HA HIS A 31 3.687 5.309 3.119 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.593 3.333 3.637 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.513 3.434 2.260 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.283 2.932 2.817 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.169 1.641 0.328 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.285 1.195 1.254 1.00 0.00 H new ATOM 447 N GLN A 32 2.700 5.148 -0.037 1.00 0.00 N ATOM 448 CA GLN A 32 3.152 5.313 -1.413 1.00 0.00 C ATOM 449 C GLN A 32 4.126 6.481 -1.530 1.00 0.00 C ATOM 450 O GLN A 32 4.975 6.506 -2.421 1.00 0.00 O ATOM 451 CB GLN A 32 1.958 5.535 -2.342 1.00 0.00 C ATOM 452 CG GLN A 32 1.290 4.246 -2.793 1.00 0.00 C ATOM 453 CD GLN A 32 0.431 4.434 -4.028 1.00 0.00 C ATOM 454 OE1 GLN A 32 0.885 4.219 -5.152 1.00 0.00 O ATOM 455 NE2 GLN A 32 -0.817 4.838 -3.826 1.00 0.00 N ATOM 0 H GLN A 32 1.701 4.969 0.060 1.00 0.00 H new ATOM 0 HA GLN A 32 3.669 4.401 -1.710 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.222 6.157 -1.832 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.290 6.089 -3.220 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.055 3.497 -2.998 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.674 3.858 -1.982 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.152 5.004 -2.877 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.441 4.982 -4.620 1.00 0.00 H new ATOM 464 N ARG A 33 3.997 7.445 -0.625 1.00 0.00 N ATOM 465 CA ARG A 33 4.865 8.617 -0.628 1.00 0.00 C ATOM 466 C ARG A 33 6.330 8.208 -0.748 1.00 0.00 C ATOM 467 O ARG A 33 7.086 8.791 -1.525 1.00 0.00 O ATOM 468 CB ARG A 33 4.656 9.436 0.647 1.00 0.00 C ATOM 469 CG ARG A 33 3.442 10.349 0.592 1.00 0.00 C ATOM 470 CD ARG A 33 3.439 11.341 1.745 1.00 0.00 C ATOM 471 NE ARG A 33 2.333 12.290 1.647 1.00 0.00 N ATOM 472 CZ ARG A 33 2.335 13.339 0.833 1.00 0.00 C ATOM 473 NH1 ARG A 33 3.378 13.573 0.049 1.00 0.00 N ATOM 474 NH2 ARG A 33 1.291 14.158 0.801 1.00 0.00 N ATOM 0 H ARG A 33 3.300 7.438 0.120 1.00 0.00 H new ATOM 0 HA ARG A 33 4.604 9.229 -1.492 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.551 8.756 1.492 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.545 10.039 0.832 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.434 10.889 -0.355 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.532 9.749 0.624 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.370 10.800 2.689 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.383 11.885 1.758 1.00 0.00 H new ATOM 0 HE ARG A 33 1.514 12.139 2.236 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.182 12.946 0.070 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.376 14.380 -0.575 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.486 13.982 1.402 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.294 14.964 0.175 1.00 0.00 H new ATOM 488 N VAL A 34 6.724 7.202 0.026 1.00 0.00 N ATOM 489 CA VAL A 34 8.098 6.715 0.006 1.00 0.00 C ATOM 490 C VAL A 34 8.546 6.393 -1.415 1.00 0.00 C ATOM 491 O VAL A 34 9.673 6.700 -1.806 1.00 0.00 O ATOM 492 CB VAL A 34 8.260 5.457 0.881 1.00 0.00 C ATOM 493 CG1 VAL A 34 7.682 5.693 2.268 1.00 0.00 C ATOM 494 CG2 VAL A 34 7.600 4.258 0.216 1.00 0.00 C ATOM 0 H VAL A 34 6.111 6.708 0.675 1.00 0.00 H new ATOM 0 HA VAL A 34 8.723 7.512 0.409 1.00 0.00 H new ATOM 0 HB VAL A 34 9.324 5.244 0.989 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.806 4.794 2.871 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.204 6.524 2.743 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.622 5.931 2.185 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.724 3.378 0.847 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.538 4.458 0.077 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.065 4.078 -0.753 1.00 0.00 H new ATOM 504 N HIS A 35 7.657 5.773 -2.184 1.00 0.00 N ATOM 505 CA HIS A 35 7.961 5.411 -3.564 1.00 0.00 C ATOM 506 C HIS A 35 8.083 6.656 -4.438 1.00 0.00 C ATOM 507 O HIS A 35 8.826 6.666 -5.420 1.00 0.00 O ATOM 508 CB HIS A 35 6.878 4.487 -4.121 1.00 0.00 C ATOM 509 CG HIS A 35 6.779 3.178 -3.400 1.00 0.00 C ATOM 510 ND1 HIS A 35 7.845 2.316 -3.253 1.00 0.00 N ATOM 511 CD2 HIS A 35 5.731 2.586 -2.780 1.00 0.00 C ATOM 512 CE1 HIS A 35 7.457 1.250 -2.576 1.00 0.00 C ATOM 513 NE2 HIS A 35 6.178 1.390 -2.277 1.00 0.00 N ATOM 0 H HIS A 35 6.721 5.511 -1.875 1.00 0.00 H new ATOM 0 HA HIS A 35 8.916 4.886 -3.574 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.915 4.996 -4.068 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.080 4.297 -5.175 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.786 2.476 -3.611 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.729 2.981 -2.697 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.079 0.408 -2.312 1.00 0.00 H new ATOM 521 N SER A 36 7.349 7.703 -4.075 1.00 0.00 N ATOM 522 CA SER A 36 7.372 8.950 -4.829 1.00 0.00 C ATOM 523 C SER A 36 7.072 8.700 -6.304 1.00 0.00 C ATOM 524 O SER A 36 7.792 9.169 -7.184 1.00 0.00 O ATOM 525 CB SER A 36 8.733 9.635 -4.683 1.00 0.00 C ATOM 526 OG SER A 36 8.789 10.411 -3.499 1.00 0.00 O ATOM 0 H SER A 36 6.731 7.712 -3.263 1.00 0.00 H new ATOM 0 HA SER A 36 6.599 9.603 -4.425 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.522 8.883 -4.666 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.918 10.272 -5.548 1.00 0.00 H new ATOM 0 HG SER A 36 8.279 9.965 -2.791 1.00 0.00 H new ATOM 532 N GLY A 37 6.002 7.955 -6.566 1.00 0.00 N ATOM 533 CA GLY A 37 5.624 7.654 -7.934 1.00 0.00 C ATOM 534 C GLY A 37 5.909 8.804 -8.880 1.00 0.00 C ATOM 535 O GLY A 37 6.995 8.889 -9.453 1.00 0.00 O ATOM 0 H GLY A 37 5.390 7.555 -5.855 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.163 6.769 -8.270 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.562 7.413 -7.970 1.00 0.00 H new ATOM 539 N GLU A 38 4.931 9.688 -9.046 1.00 0.00 N ATOM 540 CA GLU A 38 5.082 10.836 -9.932 1.00 0.00 C ATOM 541 C GLU A 38 3.955 11.843 -9.715 1.00 0.00 C ATOM 542 O GLU A 38 2.856 11.481 -9.297 1.00 0.00 O ATOM 543 CB GLU A 38 5.101 10.382 -11.393 1.00 0.00 C ATOM 544 CG GLU A 38 5.766 11.376 -12.331 1.00 0.00 C ATOM 545 CD GLU A 38 5.354 11.179 -13.777 1.00 0.00 C ATOM 546 OE1 GLU A 38 4.290 11.705 -14.167 1.00 0.00 O ATOM 547 OE2 GLU A 38 6.094 10.500 -14.518 1.00 0.00 O ATOM 0 H GLU A 38 4.026 9.631 -8.579 1.00 0.00 H new ATOM 0 HA GLU A 38 6.030 11.321 -9.698 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.622 9.427 -11.461 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.077 10.211 -11.725 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.512 12.389 -12.020 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.849 11.279 -12.249 1.00 0.00 H new ATOM 554 N LYS A 39 4.238 13.109 -10.003 1.00 0.00 N ATOM 555 CA LYS A 39 3.250 14.169 -9.842 1.00 0.00 C ATOM 556 C LYS A 39 3.232 15.086 -11.060 1.00 0.00 C ATOM 557 O LYS A 39 4.265 15.372 -11.667 1.00 0.00 O ATOM 558 CB LYS A 39 3.549 14.984 -8.581 1.00 0.00 C ATOM 559 CG LYS A 39 5.000 15.418 -8.466 1.00 0.00 C ATOM 560 CD LYS A 39 5.416 15.593 -7.015 1.00 0.00 C ATOM 561 CE LYS A 39 6.895 15.928 -6.897 1.00 0.00 C ATOM 562 NZ LYS A 39 7.738 14.703 -6.829 1.00 0.00 N ATOM 0 H LYS A 39 5.144 13.426 -10.349 1.00 0.00 H new ATOM 0 HA LYS A 39 2.268 13.705 -9.744 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.912 15.869 -8.571 1.00 0.00 H new ATOM 0 HB3 LYS A 39 3.285 14.392 -7.705 1.00 0.00 H new ATOM 0 HG2 LYS A 39 5.641 14.677 -8.943 1.00 0.00 H new ATOM 0 HG3 LYS A 39 5.144 16.356 -9.002 1.00 0.00 H new ATOM 0 HD2 LYS A 39 4.824 16.387 -6.559 1.00 0.00 H new ATOM 0 HD3 LYS A 39 5.203 14.678 -6.461 1.00 0.00 H new ATOM 0 HE2 LYS A 39 7.200 16.531 -7.752 1.00 0.00 H new ATOM 0 HE3 LYS A 39 7.060 16.532 -6.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 8.739 14.974 -6.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 7.465 14.139 -5.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 7.600 14.138 -7.691 1.00 0.00 H new ATOM 576 N PRO A 40 2.032 15.561 -11.427 1.00 0.00 N ATOM 577 CA PRO A 40 1.852 16.454 -12.575 1.00 0.00 C ATOM 578 C PRO A 40 2.434 17.842 -12.327 1.00 0.00 C ATOM 579 O PRO A 40 2.556 18.648 -13.249 1.00 0.00 O ATOM 580 CB PRO A 40 0.331 16.532 -12.729 1.00 0.00 C ATOM 581 CG PRO A 40 -0.202 16.237 -11.370 1.00 0.00 C ATOM 582 CD PRO A 40 0.760 15.261 -10.750 1.00 0.00 C ATOM 0 HA PRO A 40 2.366 16.085 -13.463 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.018 17.518 -13.072 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.030 15.810 -13.461 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.274 17.146 -10.773 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.205 15.813 -11.428 1.00 0.00 H new ATOM 0 HD2 PRO A 40 0.836 15.401 -9.672 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.449 14.230 -10.916 1.00 0.00 H new ATOM 590 N SER A 41 2.791 18.113 -11.076 1.00 0.00 N ATOM 591 CA SER A 41 3.357 19.405 -10.706 1.00 0.00 C ATOM 592 C SER A 41 4.857 19.441 -10.983 1.00 0.00 C ATOM 593 O SER A 41 5.406 20.476 -11.358 1.00 0.00 O ATOM 594 CB SER A 41 3.093 19.697 -9.227 1.00 0.00 C ATOM 595 OG SER A 41 3.838 18.826 -8.395 1.00 0.00 O ATOM 0 H SER A 41 2.698 17.456 -10.302 1.00 0.00 H new ATOM 0 HA SER A 41 2.875 20.172 -11.312 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.356 20.731 -9.005 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.030 19.586 -9.015 1.00 0.00 H new ATOM 0 HG SER A 41 3.653 19.034 -7.455 1.00 0.00 H new ATOM 601 N GLY A 42 5.515 18.300 -10.794 1.00 0.00 N ATOM 602 CA GLY A 42 6.945 18.221 -11.027 1.00 0.00 C ATOM 603 C GLY A 42 7.288 18.136 -12.501 1.00 0.00 C ATOM 604 O GLY A 42 7.386 19.146 -13.198 1.00 0.00 O ATOM 0 H GLY A 42 5.083 17.430 -10.484 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.429 19.096 -10.594 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.346 17.348 -10.513 1.00 0.00 H new ATOM 608 N PRO A 43 7.478 16.904 -12.998 1.00 0.00 N ATOM 609 CA PRO A 43 7.816 16.661 -14.404 1.00 0.00 C ATOM 610 C PRO A 43 6.653 16.966 -15.341 1.00 0.00 C ATOM 611 O PRO A 43 6.837 17.102 -16.550 1.00 0.00 O ATOM 612 CB PRO A 43 8.151 15.168 -14.435 1.00 0.00 C ATOM 613 CG PRO A 43 7.402 14.588 -13.285 1.00 0.00 C ATOM 614 CD PRO A 43 7.377 15.654 -12.226 1.00 0.00 C ATOM 0 HA PRO A 43 8.630 17.302 -14.744 1.00 0.00 H new ATOM 0 HB2 PRO A 43 7.845 14.713 -15.377 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.223 15.001 -14.334 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.391 14.307 -13.580 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.889 13.685 -12.918 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.459 15.617 -11.640 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.206 15.545 -11.527 1.00 0.00 H new ATOM 622 N SER A 44 5.455 17.072 -14.775 1.00 0.00 N ATOM 623 CA SER A 44 4.260 17.357 -15.561 1.00 0.00 C ATOM 624 C SER A 44 4.278 16.584 -16.876 1.00 0.00 C ATOM 625 O SER A 44 3.794 17.067 -17.900 1.00 0.00 O ATOM 626 CB SER A 44 4.154 18.858 -15.840 1.00 0.00 C ATOM 627 OG SER A 44 5.019 19.243 -16.895 1.00 0.00 O ATOM 0 H SER A 44 5.286 16.965 -13.775 1.00 0.00 H new ATOM 0 HA SER A 44 3.391 17.039 -14.985 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.126 19.111 -16.098 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.404 19.417 -14.938 1.00 0.00 H new ATOM 0 HG SER A 44 5.761 18.606 -16.958 1.00 0.00 H new ATOM 633 N SER A 45 4.839 15.379 -16.839 1.00 0.00 N ATOM 634 CA SER A 45 4.924 14.539 -18.028 1.00 0.00 C ATOM 635 C SER A 45 3.559 13.952 -18.377 1.00 0.00 C ATOM 636 O SER A 45 3.222 12.846 -17.959 1.00 0.00 O ATOM 637 CB SER A 45 5.936 13.413 -17.811 1.00 0.00 C ATOM 638 OG SER A 45 7.249 13.838 -18.134 1.00 0.00 O ATOM 0 H SER A 45 5.241 14.963 -15.999 1.00 0.00 H new ATOM 0 HA SER A 45 5.256 15.161 -18.859 1.00 0.00 H new ATOM 0 HB2 SER A 45 5.902 13.084 -16.772 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.667 12.554 -18.426 1.00 0.00 H new ATOM 0 HG SER A 45 7.877 13.101 -17.985 1.00 0.00 H new ATOM 644 N GLY A 46 2.778 14.703 -19.147 1.00 0.00 N ATOM 645 CA GLY A 46 1.459 14.242 -19.540 1.00 0.00 C ATOM 646 C GLY A 46 0.431 15.356 -19.536 1.00 0.00 C ATOM 647 O GLY A 46 0.040 15.814 -20.609 1.00 0.00 O ATOM 0 H GLY A 46 3.035 15.623 -19.506 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.512 13.805 -20.537 1.00 0.00 H new ATOM 0 HA3 GLY A 46 1.137 13.452 -18.862 1.00 0.00 H new TER 651 GLY A 46 HETATM 652 ZN ZN A 201 4.815 0.216 -1.212 1.00 0.00 ZN