USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 236 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 24 ASN :FLIP amide:sc= 0.726 F(o=-1.1,f=1) USER MOD Set 1.2: A 36 TYR OH : rot 180:sc= 0.312 USER MOD Set 2.1: A 15 CYS SG : rot 124:sc= -21.4! USER MOD Set 2.2: A 35 CYS SG : rot -140:sc= -21.2! USER MOD Single : A 7 ASN : amide:sc= -1.61 K(o=-1.6,f=-3) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.707 X(o=-0.71,f=-1.1) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 160:sc= -1.54 (180deg=-2.37) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot -130:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -0.157 X(o=-0.16,f=-0.0015) USER MOD ----------------------------------------------------------------- ATOM 28 N GLY A 3 3.292 3.305 -4.391 1.00 22.14 N ATOM 29 CA GLY A 3 4.550 3.966 -4.686 1.00 53.33 C ATOM 30 C GLY A 3 5.688 2.985 -4.885 1.00 40.31 C ATOM 31 O GLY A 3 5.770 1.969 -4.194 1.00 51.32 O ATOM 0 HA2 GLY A 3 4.436 4.573 -5.584 1.00 53.33 H new ATOM 0 HA3 GLY A 3 4.799 4.646 -3.872 1.00 53.33 H new ATOM 35 N CYS A 4 6.569 3.288 -5.833 1.00 74.42 N ATOM 36 CA CYS A 4 7.707 2.424 -6.124 1.00 10.35 C ATOM 37 C CYS A 4 8.544 2.993 -7.266 1.00 12.33 C ATOM 38 O CYS A 4 9.725 3.302 -7.109 1.00 2.42 O ATOM 39 CB CYS A 4 7.228 1.016 -6.480 1.00 73.14 C ATOM 40 SG CYS A 4 7.658 -0.251 -5.245 1.00 25.53 S ATOM 0 H CYS A 4 6.516 4.126 -6.413 1.00 74.42 H new ATOM 0 HA CYS A 4 8.330 2.373 -5.231 1.00 10.35 H new ATOM 0 HB2 CYS A 4 6.145 1.033 -6.605 1.00 73.14 H new ATOM 0 HB3 CYS A 4 7.656 0.731 -7.441 1.00 73.14 H new ATOM 45 N PRO A 5 7.918 3.136 -8.444 1.00 21.25 N ATOM 46 CA PRO A 5 8.585 3.669 -9.635 1.00 23.10 C ATOM 47 C PRO A 5 8.896 5.156 -9.509 1.00 14.52 C ATOM 48 O PRO A 5 9.999 5.599 -9.828 1.00 22.11 O ATOM 49 CB PRO A 5 7.565 3.428 -10.750 1.00 41.14 C ATOM 50 CG PRO A 5 6.248 3.387 -10.056 1.00 55.44 C ATOM 51 CD PRO A 5 6.511 2.788 -8.703 1.00 31.23 C ATOM 0 HA PRO A 5 9.549 3.192 -9.810 1.00 23.10 H new ATOM 0 HB2 PRO A 5 7.596 4.224 -11.494 1.00 41.14 H new ATOM 0 HB3 PRO A 5 7.765 2.494 -11.275 1.00 41.14 H new ATOM 0 HG2 PRO A 5 5.824 4.387 -9.964 1.00 55.44 H new ATOM 0 HG3 PRO A 5 5.531 2.787 -10.616 1.00 55.44 H new ATOM 0 HD2 PRO A 5 5.848 3.203 -7.944 1.00 31.23 H new ATOM 0 HD3 PRO A 5 6.358 1.709 -8.704 1.00 31.23 H new ATOM 59 N TRP A 6 7.917 5.922 -9.042 1.00 15.52 N ATOM 60 CA TRP A 6 8.086 7.361 -8.873 1.00 42.33 C ATOM 61 C TRP A 6 7.855 7.770 -7.423 1.00 4.43 C ATOM 62 O TRP A 6 8.493 8.695 -6.920 1.00 55.15 O ATOM 63 CB TRP A 6 7.124 8.120 -9.789 1.00 64.23 C ATOM 64 CG TRP A 6 5.911 7.324 -10.166 1.00 0.54 C ATOM 65 CD1 TRP A 6 5.726 6.604 -11.311 1.00 25.52 C ATOM 66 CD2 TRP A 6 4.714 7.172 -9.396 1.00 32.34 C ATOM 67 NE1 TRP A 6 4.486 6.012 -11.299 1.00 24.31 N ATOM 68 CE2 TRP A 6 3.846 6.344 -10.135 1.00 11.04 C ATOM 69 CE3 TRP A 6 4.291 7.652 -8.153 1.00 61.51 C ATOM 70 CZ2 TRP A 6 2.582 5.989 -9.671 1.00 21.11 C ATOM 71 CZ3 TRP A 6 3.036 7.298 -7.694 1.00 43.44 C ATOM 72 CH2 TRP A 6 2.194 6.473 -8.451 1.00 40.12 C ATOM 0 H TRP A 6 6.998 5.571 -8.774 1.00 15.52 H new ATOM 0 HA TRP A 6 9.111 7.615 -9.144 1.00 42.33 H new ATOM 0 HB2 TRP A 6 6.808 9.037 -9.292 1.00 64.23 H new ATOM 0 HB3 TRP A 6 7.653 8.414 -10.695 1.00 64.23 H new ATOM 0 HD1 TRP A 6 6.448 6.513 -12.109 1.00 25.52 H new ATOM 0 HE1 TRP A 6 4.104 5.421 -12.038 1.00 24.31 H new ATOM 0 HE3 TRP A 6 4.933 8.288 -7.562 1.00 61.51 H new ATOM 0 HZ2 TRP A 6 1.931 5.354 -10.253 1.00 21.11 H new ATOM 0 HZ3 TRP A 6 2.699 7.664 -6.735 1.00 43.44 H new ATOM 0 HH2 TRP A 6 1.220 6.214 -8.064 1.00 40.12 H new ATOM 83 N ASN A 7 6.940 7.075 -6.755 1.00 5.43 N ATOM 84 CA ASN A 7 6.626 7.368 -5.361 1.00 31.41 C ATOM 85 C ASN A 7 7.484 6.526 -4.422 1.00 24.05 C ATOM 86 O ASN A 7 7.117 6.292 -3.271 1.00 33.13 O ATOM 87 CB ASN A 7 5.144 7.107 -5.086 1.00 15.54 C ATOM 88 CG ASN A 7 4.337 8.389 -5.004 1.00 40.25 C ATOM 89 OD1 ASN A 7 4.754 9.431 -5.510 1.00 50.24 O ATOM 90 ND2 ASN A 7 3.175 8.317 -4.365 1.00 43.52 N ATOM 0 H ASN A 7 6.403 6.306 -7.156 1.00 5.43 H new ATOM 0 HA ASN A 7 6.844 8.420 -5.178 1.00 31.41 H new ATOM 0 HB2 ASN A 7 4.737 6.474 -5.875 1.00 15.54 H new ATOM 0 HB3 ASN A 7 5.042 6.556 -4.151 1.00 15.54 H new ATOM 0 HD21 ASN A 7 2.588 9.147 -4.278 1.00 43.52 H new ATOM 0 HD22 ASN A 7 2.869 7.432 -3.961 1.00 43.52 H new ATOM 97 N ALA A 8 8.630 6.075 -4.921 1.00 23.40 N ATOM 98 CA ALA A 8 9.542 5.262 -4.126 1.00 64.42 C ATOM 99 C ALA A 8 9.836 5.920 -2.783 1.00 10.35 C ATOM 100 O ALA A 8 10.050 5.239 -1.780 1.00 21.33 O ATOM 101 CB ALA A 8 10.835 5.019 -4.891 1.00 23.43 C ATOM 0 H ALA A 8 8.949 6.259 -5.872 1.00 23.40 H new ATOM 0 HA ALA A 8 9.060 4.303 -3.933 1.00 64.42 H new ATOM 0 HB1 ALA A 8 11.507 4.411 -4.286 1.00 23.43 H new ATOM 0 HB2 ALA A 8 10.614 4.498 -5.823 1.00 23.43 H new ATOM 0 HB3 ALA A 8 11.311 5.974 -5.113 1.00 23.43 H new ATOM 107 N TYR A 9 9.845 7.248 -2.770 1.00 1.53 N ATOM 108 CA TYR A 9 10.116 7.999 -1.549 1.00 53.13 C ATOM 109 C TYR A 9 9.183 7.563 -0.423 1.00 50.24 C ATOM 110 O TYR A 9 9.530 7.654 0.754 1.00 74.33 O ATOM 111 CB TYR A 9 9.960 9.499 -1.803 1.00 42.44 C ATOM 112 CG TYR A 9 11.136 10.320 -1.323 1.00 14.04 C ATOM 113 CD1 TYR A 9 12.346 10.302 -2.004 1.00 40.34 C ATOM 114 CD2 TYR A 9 11.035 11.114 -0.187 1.00 2.13 C ATOM 115 CE1 TYR A 9 13.423 11.050 -1.568 1.00 74.11 C ATOM 116 CE2 TYR A 9 12.106 11.866 0.256 1.00 2.11 C ATOM 117 CZ TYR A 9 13.298 11.830 -0.438 1.00 12.33 C ATOM 118 OH TYR A 9 14.367 12.578 -0.001 1.00 25.53 O ATOM 0 H TYR A 9 9.668 7.827 -3.591 1.00 1.53 H new ATOM 0 HA TYR A 9 11.143 7.793 -1.246 1.00 53.13 H new ATOM 0 HB2 TYR A 9 9.823 9.666 -2.871 1.00 42.44 H new ATOM 0 HB3 TYR A 9 9.055 9.851 -1.307 1.00 42.44 H new ATOM 0 HD1 TYR A 9 12.447 9.693 -2.890 1.00 40.34 H new ATOM 0 HD2 TYR A 9 10.104 11.144 0.359 1.00 2.13 H new ATOM 0 HE1 TYR A 9 14.357 11.024 -2.109 1.00 74.11 H new ATOM 0 HE2 TYR A 9 12.011 12.478 1.140 1.00 2.11 H new ATOM 0 HH TYR A 9 14.113 13.071 0.807 1.00 25.53 H new ATOM 128 N GLU A 10 7.998 7.089 -0.796 1.00 11.55 N ATOM 129 CA GLU A 10 7.015 6.639 0.183 1.00 54.43 C ATOM 130 C GLU A 10 7.490 5.373 0.889 1.00 3.44 C ATOM 131 O GLU A 10 7.543 5.317 2.118 1.00 11.14 O ATOM 132 CB GLU A 10 5.668 6.382 -0.496 1.00 53.24 C ATOM 133 CG GLU A 10 4.653 5.699 0.404 1.00 34.14 C ATOM 134 CD GLU A 10 4.280 6.542 1.609 1.00 44.05 C ATOM 135 OE1 GLU A 10 4.425 7.780 1.532 1.00 12.34 O ATOM 136 OE2 GLU A 10 3.845 5.964 2.626 1.00 3.34 O ATOM 0 H GLU A 10 7.696 7.007 -1.767 1.00 11.55 H new ATOM 0 HA GLU A 10 6.895 7.426 0.928 1.00 54.43 H new ATOM 0 HB2 GLU A 10 5.256 7.331 -0.838 1.00 53.24 H new ATOM 0 HB3 GLU A 10 5.828 5.766 -1.381 1.00 53.24 H new ATOM 0 HG2 GLU A 10 3.754 5.477 -0.171 1.00 34.14 H new ATOM 0 HG3 GLU A 10 5.058 4.746 0.744 1.00 34.14 H new ATOM 143 N CYS A 11 7.835 4.359 0.104 1.00 63.41 N ATOM 144 CA CYS A 11 8.306 3.092 0.652 1.00 13.21 C ATOM 145 C CYS A 11 9.621 3.280 1.403 1.00 62.55 C ATOM 146 O CYS A 11 9.950 2.506 2.302 1.00 63.11 O ATOM 147 CB CYS A 11 8.486 2.064 -0.466 1.00 72.13 C ATOM 148 SG CYS A 11 8.272 0.336 0.071 1.00 45.32 S ATOM 0 H CYS A 11 7.797 4.389 -0.915 1.00 63.41 H new ATOM 0 HA CYS A 11 7.556 2.727 1.354 1.00 13.21 H new ATOM 0 HB2 CYS A 11 7.771 2.278 -1.260 1.00 72.13 H new ATOM 0 HB3 CYS A 11 9.482 2.179 -0.894 1.00 72.13 H new ATOM 153 N ASP A 12 10.368 4.311 1.026 1.00 5.34 N ATOM 154 CA ASP A 12 11.647 4.602 1.664 1.00 24.10 C ATOM 155 C ASP A 12 11.441 5.117 3.085 1.00 45.41 C ATOM 156 O ASP A 12 11.900 4.506 4.050 1.00 4.21 O ATOM 157 CB ASP A 12 12.429 5.629 0.844 1.00 52.34 C ATOM 158 CG ASP A 12 13.650 6.147 1.577 1.00 44.52 C ATOM 159 OD1 ASP A 12 14.715 5.501 1.487 1.00 22.34 O ATOM 160 OD2 ASP A 12 13.542 7.200 2.239 1.00 0.23 O ATOM 0 H ASP A 12 10.111 4.959 0.282 1.00 5.34 H new ATOM 0 HA ASP A 12 12.220 3.676 1.712 1.00 24.10 H new ATOM 0 HB2 ASP A 12 12.739 5.177 -0.098 1.00 52.34 H new ATOM 0 HB3 ASP A 12 11.776 6.466 0.596 1.00 52.34 H new ATOM 165 N ARG A 13 10.750 6.246 3.205 1.00 32.21 N ATOM 166 CA ARG A 13 10.485 6.845 4.508 1.00 63.23 C ATOM 167 C ARG A 13 9.861 5.827 5.458 1.00 63.43 C ATOM 168 O ARG A 13 10.040 5.905 6.674 1.00 45.05 O ATOM 169 CB ARG A 13 9.559 8.053 4.359 1.00 43.34 C ATOM 170 CG ARG A 13 10.270 9.310 3.884 1.00 0.32 C ATOM 171 CD ARG A 13 10.396 10.334 5.001 1.00 1.24 C ATOM 172 NE ARG A 13 10.378 11.703 4.494 1.00 53.44 N ATOM 173 CZ ARG A 13 10.137 12.766 5.254 1.00 70.14 C ATOM 174 NH1 ARG A 13 9.896 12.618 6.549 1.00 61.30 N ATOM 175 NH2 ARG A 13 10.137 13.980 4.718 1.00 4.02 N ATOM 0 H ARG A 13 10.364 6.764 2.416 1.00 32.21 H new ATOM 0 HA ARG A 13 11.435 7.174 4.928 1.00 63.23 H new ATOM 0 HB2 ARG A 13 8.765 7.807 3.654 1.00 43.34 H new ATOM 0 HB3 ARG A 13 9.083 8.256 5.318 1.00 43.34 H new ATOM 0 HG2 ARG A 13 11.262 9.050 3.513 1.00 0.32 H new ATOM 0 HG3 ARG A 13 9.722 9.746 3.049 1.00 0.32 H new ATOM 0 HD2 ARG A 13 9.579 10.199 5.710 1.00 1.24 H new ATOM 0 HD3 ARG A 13 11.323 10.162 5.547 1.00 1.24 H new ATOM 0 HE ARG A 13 10.561 11.852 3.502 1.00 53.44 H new ATOM 0 HH11 ARG A 13 9.895 11.686 6.964 1.00 61.30 H new ATOM 0 HH12 ARG A 13 9.711 13.436 7.130 1.00 61.30 H new ATOM 0 HH21 ARG A 13 10.322 14.098 3.722 1.00 4.02 H new ATOM 0 HH22 ARG A 13 9.952 14.795 5.302 1.00 4.02 H new ATOM 189 N HIS A 14 9.128 4.872 4.895 1.00 74.33 N ATOM 190 CA HIS A 14 8.477 3.838 5.692 1.00 71.34 C ATOM 191 C HIS A 14 9.501 3.061 6.514 1.00 14.12 C ATOM 192 O HIS A 14 9.267 2.751 7.683 1.00 60.12 O ATOM 193 CB HIS A 14 7.700 2.880 4.787 1.00 2.51 C ATOM 194 CG HIS A 14 7.057 1.748 5.526 1.00 72.40 C ATOM 195 ND1 HIS A 14 5.798 1.831 6.082 1.00 32.44 N ATOM 196 CD2 HIS A 14 7.505 0.500 5.797 1.00 31.42 C ATOM 197 CE1 HIS A 14 5.500 0.683 6.665 1.00 1.14 C ATOM 198 NE2 HIS A 14 6.519 -0.142 6.506 1.00 3.13 N ATOM 0 H HIS A 14 8.970 4.792 3.890 1.00 74.33 H new ATOM 0 HA HIS A 14 7.782 4.325 6.376 1.00 71.34 H new ATOM 0 HB2 HIS A 14 6.931 3.439 4.255 1.00 2.51 H new ATOM 0 HB3 HIS A 14 8.377 2.474 4.035 1.00 2.51 H new ATOM 0 HD2 HIS A 14 8.460 0.086 5.509 1.00 31.42 H new ATOM 0 HE1 HIS A 14 4.580 0.458 7.183 1.00 1.14 H new ATOM 0 HE2 HIS A 14 6.566 -1.100 6.853 1.00 3.13 H new ATOM 206 N CYS A 15 10.635 2.749 5.897 1.00 50.15 N ATOM 207 CA CYS A 15 11.694 2.008 6.570 1.00 22.31 C ATOM 208 C CYS A 15 12.674 2.958 7.252 1.00 45.02 C ATOM 209 O CYS A 15 13.294 2.612 8.257 1.00 24.34 O ATOM 210 CB CYS A 15 12.439 1.120 5.571 1.00 33.21 C ATOM 211 SG CYS A 15 12.559 -0.627 6.074 1.00 0.24 S ATOM 0 H CYS A 15 10.844 2.998 4.930 1.00 50.15 H new ATOM 0 HA CYS A 15 11.234 1.379 7.332 1.00 22.31 H new ATOM 0 HB2 CYS A 15 11.935 1.175 4.606 1.00 33.21 H new ATOM 0 HB3 CYS A 15 13.445 1.516 5.429 1.00 33.21 H new ATOM 0 HG CYS A 15 12.059 -1.382 5.141 1.00 0.24 H new ATOM 216 N VAL A 16 12.809 4.158 6.697 1.00 42.51 N ATOM 217 CA VAL A 16 13.712 5.160 7.251 1.00 24.12 C ATOM 218 C VAL A 16 13.376 5.457 8.708 1.00 14.50 C ATOM 219 O VAL A 16 14.228 5.908 9.474 1.00 70.45 O ATOM 220 CB VAL A 16 13.659 6.471 6.445 1.00 1.32 C ATOM 221 CG1 VAL A 16 14.568 7.519 7.069 1.00 12.35 C ATOM 222 CG2 VAL A 16 14.040 6.220 4.994 1.00 53.00 C ATOM 0 H VAL A 16 12.304 4.460 5.864 1.00 42.51 H new ATOM 0 HA VAL A 16 14.719 4.746 7.191 1.00 24.12 H new ATOM 0 HB VAL A 16 12.637 6.850 6.469 1.00 1.32 H new ATOM 0 HG11 VAL A 16 14.517 8.438 6.486 1.00 12.35 H new ATOM 0 HG12 VAL A 16 14.245 7.719 8.091 1.00 12.35 H new ATOM 0 HG13 VAL A 16 15.594 7.151 7.078 1.00 12.35 H new ATOM 0 HG21 VAL A 16 13.997 7.157 4.439 1.00 53.00 H new ATOM 0 HG22 VAL A 16 15.052 5.817 4.948 1.00 53.00 H new ATOM 0 HG23 VAL A 16 13.345 5.506 4.554 1.00 53.00 H new ATOM 232 N SER A 17 12.127 5.202 9.085 1.00 53.41 N ATOM 233 CA SER A 17 11.675 5.446 10.450 1.00 43.11 C ATOM 234 C SER A 17 12.018 4.266 11.354 1.00 2.12 C ATOM 235 O SER A 17 12.382 4.444 12.517 1.00 15.51 O ATOM 236 CB SER A 17 10.167 5.700 10.473 1.00 33.52 C ATOM 237 OG SER A 17 9.819 6.612 11.500 1.00 34.32 O ATOM 0 H SER A 17 11.410 4.826 8.464 1.00 53.41 H new ATOM 0 HA SER A 17 12.190 6.330 10.825 1.00 43.11 H new ATOM 0 HB2 SER A 17 9.847 6.094 9.509 1.00 33.52 H new ATOM 0 HB3 SER A 17 9.639 4.759 10.624 1.00 33.52 H new ATOM 0 HG SER A 17 8.850 6.759 11.493 1.00 34.32 H new ATOM 243 N LYS A 18 11.900 3.059 10.812 1.00 41.15 N ATOM 244 CA LYS A 18 12.198 1.848 11.566 1.00 20.34 C ATOM 245 C LYS A 18 13.639 1.859 12.068 1.00 54.54 C ATOM 246 O LYS A 18 13.911 1.502 13.213 1.00 74.32 O ATOM 247 CB LYS A 18 11.959 0.610 10.699 1.00 34.20 C ATOM 248 CG LYS A 18 10.551 0.050 10.813 1.00 24.14 C ATOM 249 CD LYS A 18 9.606 0.713 9.826 1.00 74.31 C ATOM 250 CE LYS A 18 8.572 -0.271 9.298 1.00 43.41 C ATOM 251 NZ LYS A 18 7.326 -0.257 10.113 1.00 41.20 N ATOM 0 H LYS A 18 11.599 2.894 9.851 1.00 41.15 H new ATOM 0 HA LYS A 18 11.532 1.815 12.428 1.00 20.34 H new ATOM 0 HB2 LYS A 18 12.157 0.862 9.657 1.00 34.20 H new ATOM 0 HB3 LYS A 18 12.673 -0.164 10.981 1.00 34.20 H new ATOM 0 HG2 LYS A 18 10.570 -1.025 10.634 1.00 24.14 H new ATOM 0 HG3 LYS A 18 10.181 0.197 11.828 1.00 24.14 H new ATOM 0 HD2 LYS A 18 9.101 1.549 10.310 1.00 74.31 H new ATOM 0 HD3 LYS A 18 10.177 1.124 8.994 1.00 74.31 H new ATOM 0 HE2 LYS A 18 8.332 -0.025 8.264 1.00 43.41 H new ATOM 0 HE3 LYS A 18 8.994 -1.276 9.297 1.00 43.41 H new ATOM 0 HZ1 LYS A 18 6.647 -0.940 9.721 1.00 41.20 H new ATOM 0 HZ2 LYS A 18 7.550 -0.516 11.095 1.00 41.20 H new ATOM 0 HZ3 LYS A 18 6.909 0.695 10.093 1.00 41.20 H new ATOM 265 N GLY A 19 14.559 2.275 11.202 1.00 75.32 N ATOM 266 CA GLY A 19 15.960 2.327 11.576 1.00 33.52 C ATOM 267 C GLY A 19 16.883 2.051 10.406 1.00 31.51 C ATOM 268 O GLY A 19 18.047 2.453 10.416 1.00 35.01 O ATOM 0 H GLY A 19 14.359 2.577 10.248 1.00 75.32 H new ATOM 0 HA2 GLY A 19 16.186 3.310 11.989 1.00 33.52 H new ATOM 0 HA3 GLY A 19 16.150 1.598 12.364 1.00 33.52 H new ATOM 272 N TYR A 20 16.365 1.361 9.396 1.00 51.22 N ATOM 273 CA TYR A 20 17.152 1.028 8.215 1.00 61.14 C ATOM 274 C TYR A 20 17.420 2.270 7.370 1.00 74.00 C ATOM 275 O TYR A 20 16.997 3.374 7.715 1.00 2.14 O ATOM 276 CB TYR A 20 16.430 -0.027 7.375 1.00 33.34 C ATOM 277 CG TYR A 20 15.959 -1.220 8.177 1.00 64.24 C ATOM 278 CD1 TYR A 20 16.805 -2.295 8.420 1.00 24.31 C ATOM 279 CD2 TYR A 20 14.669 -1.273 8.689 1.00 1.11 C ATOM 280 CE1 TYR A 20 16.380 -3.388 9.151 1.00 40.31 C ATOM 281 CE2 TYR A 20 14.236 -2.361 9.422 1.00 13.52 C ATOM 282 CZ TYR A 20 15.095 -3.415 9.650 1.00 34.43 C ATOM 283 OH TYR A 20 14.666 -4.501 10.379 1.00 61.31 O ATOM 0 H TYR A 20 15.403 1.021 9.372 1.00 51.22 H new ATOM 0 HA TYR A 20 18.108 0.625 8.550 1.00 61.14 H new ATOM 0 HB2 TYR A 20 15.571 0.434 6.887 1.00 33.34 H new ATOM 0 HB3 TYR A 20 17.098 -0.371 6.586 1.00 33.34 H new ATOM 0 HD1 TYR A 20 17.812 -2.276 8.031 1.00 24.31 H new ATOM 0 HD2 TYR A 20 13.993 -0.450 8.511 1.00 1.11 H new ATOM 0 HE1 TYR A 20 17.050 -4.216 9.330 1.00 40.31 H new ATOM 0 HE2 TYR A 20 13.230 -2.386 9.814 1.00 13.52 H new ATOM 0 HH TYR A 20 13.737 -4.361 10.658 1.00 61.31 H new ATOM 293 N THR A 21 18.125 2.081 6.259 1.00 53.43 N ATOM 294 CA THR A 21 18.450 3.185 5.364 1.00 60.44 C ATOM 295 C THR A 21 17.228 3.622 4.564 1.00 43.32 C ATOM 296 O THR A 21 17.146 4.764 4.112 1.00 21.24 O ATOM 297 CB THR A 21 19.578 2.802 4.387 1.00 24.23 C ATOM 298 OG1 THR A 21 20.028 3.962 3.679 1.00 3.34 O ATOM 299 CG2 THR A 21 19.103 1.750 3.397 1.00 61.23 C ATOM 0 H THR A 21 18.482 1.174 5.958 1.00 53.43 H new ATOM 0 HA THR A 21 18.786 4.011 5.990 1.00 60.44 H new ATOM 0 HB THR A 21 20.404 2.387 4.965 1.00 24.23 H new ATOM 0 HG1 THR A 21 20.746 3.710 3.061 1.00 3.34 H new ATOM 0 HG21 THR A 21 19.917 1.496 2.718 1.00 61.23 H new ATOM 0 HG22 THR A 21 18.789 0.857 3.938 1.00 61.23 H new ATOM 0 HG23 THR A 21 18.262 2.142 2.825 1.00 61.23 H new ATOM 307 N GLY A 22 16.279 2.707 4.392 1.00 25.34 N ATOM 308 CA GLY A 22 15.074 3.018 3.647 1.00 11.31 C ATOM 309 C GLY A 22 14.607 1.859 2.789 1.00 14.05 C ATOM 310 O GLY A 22 15.420 1.111 2.249 1.00 75.44 O ATOM 0 H GLY A 22 16.324 1.755 4.756 1.00 25.34 H new ATOM 0 HA2 GLY A 22 14.281 3.293 4.343 1.00 11.31 H new ATOM 0 HA3 GLY A 22 15.257 3.885 3.012 1.00 11.31 H new ATOM 314 N GLY A 23 13.291 1.709 2.666 1.00 62.42 N ATOM 315 CA GLY A 23 12.740 0.629 1.868 1.00 32.12 C ATOM 316 C GLY A 23 12.584 1.007 0.409 1.00 54.52 C ATOM 317 O GLY A 23 11.882 1.963 0.080 1.00 3.34 O ATOM 0 H GLY A 23 12.598 2.315 3.104 1.00 62.42 H new ATOM 0 HA2 GLY A 23 13.388 -0.244 1.947 1.00 32.12 H new ATOM 0 HA3 GLY A 23 11.769 0.342 2.272 1.00 32.12 H new ATOM 321 N ASN A 24 13.240 0.257 -0.469 1.00 65.53 N ATOM 322 CA ASN A 24 13.173 0.520 -1.902 1.00 51.11 C ATOM 323 C ASN A 24 12.607 -0.683 -2.651 1.00 24.15 C ATOM 324 O ASN A 24 12.561 -1.793 -2.119 1.00 65.14 O ATOM 325 CB ASN A 24 14.561 0.866 -2.444 1.00 64.42 C ATOM 326 CG ASN A 24 15.421 1.579 -1.419 1.00 42.40 C ATOM 327 OD1 ASN A 24 14.870 2.622 -0.808 1.00 32.35 O flip ATOM 328 ND2 ASN A 24 16.567 1.198 -1.180 1.00 23.31 N flip ATOM 0 H ASN A 24 13.825 -0.539 -0.214 1.00 65.53 H new ATOM 0 HA ASN A 24 12.507 1.369 -2.059 1.00 51.11 H new ATOM 0 HB2 ASN A 24 15.062 -0.048 -2.762 1.00 64.42 H new ATOM 0 HB3 ASN A 24 14.456 1.496 -3.328 1.00 64.42 H new ATOM 0 HD21 ASN A 24 16.950 0.392 -1.674 1.00 23.31 H new ATOM 0 HD22 ASN A 24 17.134 1.689 -0.488 1.00 23.31 H new ATOM 335 N CYS A 25 12.178 -0.455 -3.887 1.00 62.33 N ATOM 336 CA CYS A 25 11.616 -1.519 -4.710 1.00 73.22 C ATOM 337 C CYS A 25 12.641 -2.025 -5.721 1.00 10.20 C ATOM 338 O CYS A 25 13.505 -1.273 -6.173 1.00 71.31 O ATOM 339 CB CYS A 25 10.366 -1.022 -5.440 1.00 4.32 C ATOM 340 SG CYS A 25 9.179 -0.147 -4.370 1.00 44.21 S ATOM 0 H CYS A 25 12.209 0.458 -4.341 1.00 62.33 H new ATOM 0 HA CYS A 25 11.341 -2.345 -4.053 1.00 73.22 H new ATOM 0 HB2 CYS A 25 10.670 -0.356 -6.247 1.00 4.32 H new ATOM 0 HB3 CYS A 25 9.865 -1.873 -5.901 1.00 4.32 H new ATOM 345 N ARG A 26 12.538 -3.303 -6.071 1.00 2.22 N ATOM 346 CA ARG A 26 13.456 -3.909 -7.027 1.00 64.40 C ATOM 347 C ARG A 26 12.761 -5.006 -7.828 1.00 72.12 C ATOM 348 O ARG A 26 11.599 -5.327 -7.582 1.00 21.12 O ATOM 349 CB ARG A 26 14.674 -4.487 -6.302 1.00 15.30 C ATOM 350 CG ARG A 26 15.595 -3.427 -5.719 1.00 75.24 C ATOM 351 CD ARG A 26 16.266 -2.610 -6.813 1.00 33.44 C ATOM 352 NE ARG A 26 17.458 -1.921 -6.327 1.00 12.23 N ATOM 353 CZ ARG A 26 18.244 -1.179 -7.099 1.00 53.11 C ATOM 354 NH1 ARG A 26 17.965 -1.031 -8.387 1.00 34.02 N ATOM 355 NH2 ARG A 26 19.311 -0.583 -6.583 1.00 40.44 N ATOM 0 H ARG A 26 11.828 -3.938 -5.707 1.00 2.22 H new ATOM 0 HA ARG A 26 13.787 -3.132 -7.717 1.00 64.40 H new ATOM 0 HB2 ARG A 26 14.332 -5.141 -5.499 1.00 15.30 H new ATOM 0 HB3 ARG A 26 15.241 -5.106 -6.998 1.00 15.30 H new ATOM 0 HG2 ARG A 26 15.024 -2.765 -5.068 1.00 75.24 H new ATOM 0 HG3 ARG A 26 16.356 -3.904 -5.101 1.00 75.24 H new ATOM 0 HD2 ARG A 26 16.538 -3.266 -7.640 1.00 33.44 H new ATOM 0 HD3 ARG A 26 15.559 -1.879 -7.205 1.00 33.44 H new ATOM 0 HE ARG A 26 17.700 -2.015 -5.341 1.00 12.23 H new ATOM 0 HH11 ARG A 26 17.145 -1.487 -8.787 1.00 34.02 H new ATOM 0 HH12 ARG A 26 18.570 -0.461 -8.978 1.00 34.02 H new ATOM 0 HH21 ARG A 26 19.528 -0.694 -5.593 1.00 40.44 H new ATOM 0 HH22 ARG A 26 19.914 -0.013 -7.177 1.00 40.44 H new ATOM 369 N GLY A 27 13.481 -5.577 -8.789 1.00 73.14 N ATOM 370 CA GLY A 27 12.916 -6.631 -9.612 1.00 43.45 C ATOM 371 C GLY A 27 13.211 -8.014 -9.066 1.00 55.42 C ATOM 372 O GLY A 27 13.442 -8.954 -9.827 1.00 14.13 O ATOM 0 H GLY A 27 14.445 -5.329 -9.012 1.00 73.14 H new ATOM 0 HA2 GLY A 27 11.837 -6.494 -9.682 1.00 43.45 H new ATOM 0 HA3 GLY A 27 13.314 -6.551 -10.624 1.00 43.45 H new ATOM 376 N LYS A 28 13.204 -8.139 -7.743 1.00 60.25 N ATOM 377 CA LYS A 28 13.473 -9.417 -7.094 1.00 55.04 C ATOM 378 C LYS A 28 12.588 -10.517 -7.672 1.00 62.33 C ATOM 379 O LYS A 28 12.983 -11.682 -7.721 1.00 24.50 O ATOM 380 CB LYS A 28 13.244 -9.304 -5.585 1.00 52.05 C ATOM 381 CG LYS A 28 11.964 -8.574 -5.217 1.00 74.14 C ATOM 382 CD LYS A 28 12.243 -7.149 -4.770 1.00 70.12 C ATOM 383 CE LYS A 28 12.484 -7.073 -3.270 1.00 44.24 C ATOM 384 NZ LYS A 28 11.240 -7.333 -2.494 1.00 43.14 N ATOM 0 H LYS A 28 13.015 -7.371 -7.099 1.00 60.25 H new ATOM 0 HA LYS A 28 14.515 -9.678 -7.279 1.00 55.04 H new ATOM 0 HB2 LYS A 28 13.218 -10.305 -5.154 1.00 52.05 H new ATOM 0 HB3 LYS A 28 14.090 -8.785 -5.135 1.00 52.05 H new ATOM 0 HG2 LYS A 28 11.292 -8.562 -6.075 1.00 74.14 H new ATOM 0 HG3 LYS A 28 11.453 -9.113 -4.419 1.00 74.14 H new ATOM 0 HD2 LYS A 28 13.115 -6.764 -5.300 1.00 70.12 H new ATOM 0 HD3 LYS A 28 11.400 -6.511 -5.037 1.00 70.12 H new ATOM 0 HE2 LYS A 28 13.246 -7.799 -2.988 1.00 44.24 H new ATOM 0 HE3 LYS A 28 12.872 -6.087 -3.014 1.00 44.24 H new ATOM 0 HZ1 LYS A 28 11.488 -7.607 -1.522 1.00 43.14 H new ATOM 0 HZ2 LYS A 28 10.658 -6.472 -2.473 1.00 43.14 H new ATOM 0 HZ3 LYS A 28 10.704 -8.102 -2.944 1.00 43.14 H new ATOM 398 N ILE A 29 11.392 -10.140 -8.110 1.00 12.30 N ATOM 399 CA ILE A 29 10.454 -11.094 -8.687 1.00 34.52 C ATOM 400 C ILE A 29 9.502 -10.410 -9.662 1.00 11.43 C ATOM 401 O ILE A 29 9.194 -10.947 -10.726 1.00 4.02 O ATOM 402 CB ILE A 29 9.630 -11.804 -7.596 1.00 0.23 C ATOM 403 CG1 ILE A 29 9.112 -10.788 -6.576 1.00 13.21 C ATOM 404 CG2 ILE A 29 10.469 -12.871 -6.909 1.00 31.22 C ATOM 405 CD1 ILE A 29 8.308 -11.412 -5.456 1.00 41.53 C ATOM 0 H ILE A 29 11.050 -9.180 -8.076 1.00 12.30 H new ATOM 0 HA ILE A 29 11.048 -11.834 -9.223 1.00 34.52 H new ATOM 0 HB ILE A 29 8.774 -12.289 -8.065 1.00 0.23 H new ATOM 0 HG12 ILE A 29 9.958 -10.250 -6.149 1.00 13.21 H new ATOM 0 HG13 ILE A 29 8.494 -10.052 -7.090 1.00 13.21 H new ATOM 0 HG21 ILE A 29 9.873 -13.364 -6.141 1.00 31.22 H new ATOM 0 HG22 ILE A 29 10.794 -13.607 -7.644 1.00 31.22 H new ATOM 0 HG23 ILE A 29 11.342 -12.407 -6.449 1.00 31.22 H new ATOM 0 HD11 ILE A 29 7.973 -10.633 -4.771 1.00 41.53 H new ATOM 0 HD12 ILE A 29 7.442 -11.926 -5.873 1.00 41.53 H new ATOM 0 HD13 ILE A 29 8.929 -12.127 -4.917 1.00 41.53 H new ATOM 417 N ARG A 30 9.040 -9.220 -9.292 1.00 1.42 N ATOM 418 CA ARG A 30 8.124 -8.460 -10.134 1.00 33.31 C ATOM 419 C ARG A 30 7.825 -7.096 -9.520 1.00 12.24 C ATOM 420 O ARG A 30 6.668 -6.756 -9.274 1.00 31.04 O ATOM 421 CB ARG A 30 6.821 -9.237 -10.336 1.00 42.34 C ATOM 422 CG ARG A 30 6.144 -8.953 -11.667 1.00 74.10 C ATOM 423 CD ARG A 30 6.612 -9.916 -12.747 1.00 42.41 C ATOM 424 NE ARG A 30 5.526 -10.305 -13.642 1.00 33.42 N ATOM 425 CZ ARG A 30 5.021 -9.507 -14.576 1.00 61.42 C ATOM 426 NH1 ARG A 30 5.503 -8.283 -14.738 1.00 12.34 N ATOM 427 NH2 ARG A 30 4.033 -9.934 -15.352 1.00 33.22 N ATOM 0 H ARG A 30 9.285 -8.761 -8.415 1.00 1.42 H new ATOM 0 HA ARG A 30 8.602 -8.306 -11.101 1.00 33.31 H new ATOM 0 HB2 ARG A 30 7.029 -10.304 -10.264 1.00 42.34 H new ATOM 0 HB3 ARG A 30 6.132 -8.992 -9.528 1.00 42.34 H new ATOM 0 HG2 ARG A 30 5.063 -9.032 -11.551 1.00 74.10 H new ATOM 0 HG3 ARG A 30 6.357 -7.929 -11.974 1.00 74.10 H new ATOM 0 HD2 ARG A 30 7.410 -9.451 -13.326 1.00 42.41 H new ATOM 0 HD3 ARG A 30 7.034 -10.806 -12.281 1.00 42.41 H new ATOM 0 HE ARG A 30 5.133 -11.241 -13.545 1.00 33.42 H new ATOM 0 HH11 ARG A 30 6.264 -7.952 -14.145 1.00 12.34 H new ATOM 0 HH12 ARG A 30 5.113 -7.672 -15.456 1.00 12.34 H new ATOM 0 HH21 ARG A 30 3.661 -10.876 -15.232 1.00 33.22 H new ATOM 0 HH22 ARG A 30 3.646 -9.320 -16.069 1.00 33.22 H new ATOM 441 N GLN A 31 8.876 -6.320 -9.275 1.00 13.14 N ATOM 442 CA GLN A 31 8.725 -4.994 -8.688 1.00 1.51 C ATOM 443 C GLN A 31 8.137 -5.083 -7.284 1.00 32.03 C ATOM 444 O GLN A 31 6.953 -4.815 -7.076 1.00 52.11 O ATOM 445 CB GLN A 31 7.834 -4.120 -9.572 1.00 51.23 C ATOM 446 CG GLN A 31 8.210 -4.162 -11.045 1.00 13.33 C ATOM 447 CD GLN A 31 9.583 -3.579 -11.313 1.00 63.43 C ATOM 448 OE1 GLN A 31 9.730 -2.374 -11.516 1.00 5.24 O ATOM 449 NE2 GLN A 31 10.599 -4.435 -11.316 1.00 50.14 N ATOM 0 H GLN A 31 9.840 -6.586 -9.474 1.00 13.14 H new ATOM 0 HA GLN A 31 9.714 -4.541 -8.620 1.00 1.51 H new ATOM 0 HB2 GLN A 31 6.798 -4.442 -9.461 1.00 51.23 H new ATOM 0 HB3 GLN A 31 7.887 -3.089 -9.221 1.00 51.23 H new ATOM 0 HG2 GLN A 31 8.183 -5.194 -11.394 1.00 13.33 H new ATOM 0 HG3 GLN A 31 7.467 -3.612 -11.622 1.00 13.33 H new ATOM 0 HE21 GLN A 31 10.431 -5.426 -11.143 1.00 50.14 H new ATOM 0 HE22 GLN A 31 11.547 -4.101 -11.491 1.00 50.14 H new ATOM 458 N THR A 32 8.971 -5.462 -6.321 1.00 23.33 N ATOM 459 CA THR A 32 8.534 -5.589 -4.936 1.00 51.33 C ATOM 460 C THR A 32 9.365 -4.704 -4.014 1.00 61.30 C ATOM 461 O THR A 32 10.551 -4.478 -4.257 1.00 20.23 O ATOM 462 CB THR A 32 8.625 -7.047 -4.449 1.00 72.34 C ATOM 463 OG1 THR A 32 7.908 -7.907 -5.342 1.00 63.43 O ATOM 464 CG2 THR A 32 8.061 -7.185 -3.043 1.00 51.42 C ATOM 0 H THR A 32 9.954 -5.687 -6.475 1.00 23.33 H new ATOM 0 HA THR A 32 7.493 -5.268 -4.903 1.00 51.33 H new ATOM 0 HB THR A 32 9.676 -7.336 -4.431 1.00 72.34 H new ATOM 0 HG1 THR A 32 7.303 -8.482 -4.828 1.00 63.43 H new ATOM 0 HG21 THR A 32 8.136 -8.224 -2.721 1.00 51.42 H new ATOM 0 HG22 THR A 32 8.627 -6.551 -2.360 1.00 51.42 H new ATOM 0 HG23 THR A 32 7.015 -6.879 -3.039 1.00 51.42 H new ATOM 472 N CYS A 33 8.736 -4.207 -2.954 1.00 45.55 N ATOM 473 CA CYS A 33 9.418 -3.347 -1.995 1.00 11.54 C ATOM 474 C CYS A 33 10.210 -4.176 -0.988 1.00 2.31 C ATOM 475 O CYS A 33 9.846 -5.311 -0.679 1.00 0.24 O ATOM 476 CB CYS A 33 8.406 -2.464 -1.261 1.00 2.11 C ATOM 477 SG CYS A 33 8.951 -0.741 -1.032 1.00 3.15 S ATOM 0 H CYS A 33 7.755 -4.385 -2.738 1.00 45.55 H new ATOM 0 HA CYS A 33 10.114 -2.713 -2.544 1.00 11.54 H new ATOM 0 HB2 CYS A 33 7.468 -2.466 -1.816 1.00 2.11 H new ATOM 0 HB3 CYS A 33 8.199 -2.901 -0.284 1.00 2.11 H new ATOM 482 N HIS A 34 11.296 -3.601 -0.480 1.00 14.32 N ATOM 483 CA HIS A 34 12.139 -4.286 0.493 1.00 45.22 C ATOM 484 C HIS A 34 12.994 -3.288 1.269 1.00 61.22 C ATOM 485 O HIS A 34 13.309 -2.206 0.772 1.00 25.50 O ATOM 486 CB HIS A 34 13.036 -5.307 -0.208 1.00 43.41 C ATOM 487 CG HIS A 34 13.470 -6.432 0.680 1.00 60.23 C ATOM 488 ND1 HIS A 34 14.727 -6.997 0.620 1.00 54.14 N ATOM 489 CD2 HIS A 34 12.807 -7.097 1.654 1.00 34.32 C ATOM 490 CE1 HIS A 34 14.817 -7.962 1.517 1.00 13.35 C ATOM 491 NE2 HIS A 34 13.665 -8.043 2.159 1.00 1.31 N ATOM 0 H HIS A 34 11.612 -2.663 -0.726 1.00 14.32 H new ATOM 0 HA HIS A 34 11.490 -4.806 1.197 1.00 45.22 H new ATOM 0 HB2 HIS A 34 12.504 -5.717 -1.066 1.00 43.41 H new ATOM 0 HB3 HIS A 34 13.919 -4.798 -0.594 1.00 43.41 H new ATOM 0 HD2 HIS A 34 11.792 -6.917 1.975 1.00 34.32 H new ATOM 0 HE1 HIS A 34 15.685 -8.580 1.695 1.00 13.35 H new ATOM 0 HE2 HIS A 34 13.448 -8.701 2.908 1.00 1.31 H new ATOM 499 N CYS A 35 13.365 -3.658 2.490 1.00 63.42 N ATOM 500 CA CYS A 35 14.182 -2.797 3.336 1.00 41.54 C ATOM 501 C CYS A 35 15.640 -3.246 3.323 1.00 23.12 C ATOM 502 O CYS A 35 15.939 -4.426 3.511 1.00 52.23 O ATOM 503 CB CYS A 35 13.648 -2.800 4.769 1.00 2.44 C ATOM 504 SG CYS A 35 12.329 -1.581 5.074 1.00 0.23 S ATOM 0 H CYS A 35 13.112 -4.550 2.916 1.00 63.42 H new ATOM 0 HA CYS A 35 14.129 -1.784 2.938 1.00 41.54 H new ATOM 0 HB2 CYS A 35 13.269 -3.795 5.002 1.00 2.44 H new ATOM 0 HB3 CYS A 35 14.474 -2.605 5.453 1.00 2.44 H new ATOM 0 HG CYS A 35 12.495 -1.047 6.247 1.00 0.23 H new ATOM 509 N TYR A 36 16.544 -2.298 3.101 1.00 32.14 N ATOM 510 CA TYR A 36 17.971 -2.596 3.062 1.00 35.12 C ATOM 511 C TYR A 36 18.795 -1.313 3.051 1.00 1.54 C ATOM 512 O TYR A 36 19.864 -1.245 3.655 1.00 22.15 O ATOM 513 CB TYR A 36 18.303 -3.439 1.830 1.00 21.52 C ATOM 514 CG TYR A 36 18.110 -2.704 0.523 1.00 21.41 C ATOM 515 CD1 TYR A 36 16.838 -2.382 0.066 1.00 1.13 C ATOM 516 CD2 TYR A 36 19.199 -2.333 -0.255 1.00 63.25 C ATOM 517 CE1 TYR A 36 16.657 -1.711 -1.128 1.00 13.03 C ATOM 518 CE2 TYR A 36 19.027 -1.661 -1.450 1.00 5.11 C ATOM 519 CZ TYR A 36 17.754 -1.352 -1.882 1.00 24.21 C ATOM 520 OH TYR A 36 17.579 -0.684 -3.072 1.00 0.22 O ATOM 0 H TYR A 36 16.314 -1.317 2.945 1.00 32.14 H new ATOM 0 HA TYR A 36 18.223 -3.161 3.960 1.00 35.12 H new ATOM 0 HB2 TYR A 36 19.338 -3.775 1.899 1.00 21.52 H new ATOM 0 HB3 TYR A 36 17.677 -4.331 1.831 1.00 21.52 H new ATOM 0 HD1 TYR A 36 15.976 -2.661 0.654 1.00 1.13 H new ATOM 0 HD2 TYR A 36 20.197 -2.574 0.080 1.00 63.25 H new ATOM 0 HE1 TYR A 36 15.661 -1.469 -1.469 1.00 13.03 H new ATOM 0 HE2 TYR A 36 19.885 -1.379 -2.043 1.00 5.11 H new ATOM 0 HH TYR A 36 18.453 -0.505 -3.478 1.00 0.22 H new