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 28 LYS NZ :NH3+ -134:sc= -0.293 (180deg=-0.661) USER MOD Set 1.2: A 34 HIS : no HD1:sc= -0.0821 X(o=-0.38,f=-0.47) USER MOD Set 2.1: A 14 HIS : no HD1:sc= -0.158 K(o=-46,f=-47) USER MOD Set 2.2: A 15 CYS SG : rot -86:sc= -26.3! USER MOD Set 2.3: A 35 CYS SG : rot -68:sc= -19.6! USER MOD Single : A 7 ASN : amide:sc= -1.64 K(o=-1.6,f=-3.1) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -149:sc= -0.0622 (180deg=-0.555) 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 24 ASN : amide:sc= -1.39 X(o=-1.4,f=-1.8!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot -150:sc=-0.000428 USER MOD Single : A 36 TYR OH : rot 165:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N GLY A 3 3.522 3.278 -4.637 1.00 20.44 N ATOM 29 CA GLY A 3 4.754 4.013 -4.856 1.00 20.42 C ATOM 30 C GLY A 3 5.946 3.099 -5.062 1.00 75.33 C ATOM 31 O GLY A 3 6.054 2.053 -4.421 1.00 3.33 O ATOM 0 HA2 GLY A 3 4.639 4.657 -5.728 1.00 20.42 H new ATOM 0 HA3 GLY A 3 4.942 4.663 -4.002 1.00 20.42 H new ATOM 35 N CYS A 4 6.842 3.491 -5.962 1.00 15.44 N ATOM 36 CA CYS A 4 8.030 2.700 -6.254 1.00 23.45 C ATOM 37 C CYS A 4 8.876 3.366 -7.335 1.00 54.12 C ATOM 38 O CYS A 4 10.034 3.723 -7.121 1.00 24.42 O ATOM 39 CB CYS A 4 7.634 1.290 -6.697 1.00 53.11 C ATOM 40 SG CYS A 4 8.085 -0.017 -5.511 1.00 74.12 S ATOM 0 H CYS A 4 6.767 4.353 -6.502 1.00 15.44 H new ATOM 0 HA CYS A 4 8.624 2.634 -5.342 1.00 23.45 H new ATOM 0 HB2 CYS A 4 6.557 1.261 -6.860 1.00 53.11 H new ATOM 0 HB3 CYS A 4 8.108 1.075 -7.655 1.00 53.11 H new ATOM 45 N PRO A 5 8.283 3.539 -8.526 1.00 43.11 N ATOM 46 CA PRO A 5 8.963 4.164 -9.665 1.00 13.23 C ATOM 47 C PRO A 5 9.195 5.656 -9.453 1.00 52.44 C ATOM 48 O PRO A 5 10.285 6.167 -9.711 1.00 31.01 O ATOM 49 CB PRO A 5 7.993 3.933 -10.827 1.00 3.14 C ATOM 50 CG PRO A 5 6.657 3.794 -10.183 1.00 70.21 C ATOM 51 CD PRO A 5 6.904 3.138 -8.853 1.00 4.45 C ATOM 0 HA PRO A 5 9.955 3.743 -9.830 1.00 13.23 H new ATOM 0 HB2 PRO A 5 8.010 4.767 -11.528 1.00 3.14 H new ATOM 0 HB3 PRO A 5 8.256 3.038 -11.390 1.00 3.14 H new ATOM 0 HG2 PRO A 5 6.182 4.767 -10.056 1.00 70.21 H new ATOM 0 HG3 PRO A 5 5.989 3.191 -10.797 1.00 70.21 H new ATOM 0 HD2 PRO A 5 6.196 3.481 -8.098 1.00 4.45 H new ATOM 0 HD3 PRO A 5 6.804 2.054 -8.915 1.00 4.45 H new ATOM 59 N TRP A 6 8.164 6.350 -8.983 1.00 62.43 N ATOM 60 CA TRP A 6 8.257 7.784 -8.737 1.00 10.30 C ATOM 61 C TRP A 6 7.959 8.106 -7.277 1.00 1.32 C ATOM 62 O TRP A 6 8.533 9.033 -6.707 1.00 1.13 O ATOM 63 CB TRP A 6 7.289 8.542 -9.647 1.00 1.30 C ATOM 64 CG TRP A 6 6.130 7.711 -10.105 1.00 75.50 C ATOM 65 CD1 TRP A 6 6.018 7.041 -11.290 1.00 44.54 C ATOM 66 CD2 TRP A 6 4.917 7.461 -9.386 1.00 54.52 C ATOM 67 NE1 TRP A 6 4.809 6.391 -11.352 1.00 4.52 N ATOM 68 CE2 TRP A 6 4.115 6.633 -10.196 1.00 24.53 C ATOM 69 CE3 TRP A 6 4.430 7.856 -8.137 1.00 43.10 C ATOM 70 CZ2 TRP A 6 2.856 6.194 -9.795 1.00 41.21 C ATOM 71 CZ3 TRP A 6 3.180 7.420 -7.741 1.00 41.40 C ATOM 72 CH2 TRP A 6 2.405 6.596 -8.567 1.00 72.12 C ATOM 0 H TRP A 6 7.255 5.943 -8.765 1.00 62.43 H new ATOM 0 HA TRP A 6 9.276 8.100 -8.959 1.00 10.30 H new ATOM 0 HB2 TRP A 6 6.912 9.417 -9.117 1.00 1.30 H new ATOM 0 HB3 TRP A 6 7.832 8.907 -10.519 1.00 1.30 H new ATOM 0 HD1 TRP A 6 6.770 7.025 -12.065 1.00 44.54 H new ATOM 0 HE1 TRP A 6 4.482 5.821 -12.132 1.00 4.52 H new ATOM 0 HE3 TRP A 6 5.020 8.491 -7.493 1.00 43.10 H new ATOM 0 HZ2 TRP A 6 2.257 5.559 -10.430 1.00 41.21 H new ATOM 0 HZ3 TRP A 6 2.794 7.720 -6.778 1.00 41.40 H new ATOM 0 HH2 TRP A 6 1.432 6.271 -8.228 1.00 72.12 H new ATOM 83 N ASN A 7 7.058 7.335 -6.677 1.00 23.21 N ATOM 84 CA ASN A 7 6.684 7.539 -5.282 1.00 44.11 C ATOM 85 C ASN A 7 7.552 6.692 -4.357 1.00 30.54 C ATOM 86 O ASN A 7 7.159 6.381 -3.232 1.00 40.54 O ATOM 87 CB ASN A 7 5.208 7.195 -5.072 1.00 43.35 C ATOM 88 CG ASN A 7 4.338 8.432 -4.957 1.00 35.51 C ATOM 89 OD1 ASN A 7 4.706 9.510 -5.422 1.00 63.14 O ATOM 90 ND2 ASN A 7 3.175 8.280 -4.334 1.00 32.24 N ATOM 0 H ASN A 7 6.573 6.563 -7.135 1.00 23.21 H new ATOM 0 HA ASN A 7 6.843 8.590 -5.039 1.00 44.11 H new ATOM 0 HB2 ASN A 7 4.858 6.584 -5.904 1.00 43.35 H new ATOM 0 HB3 ASN A 7 5.102 6.594 -4.169 1.00 43.35 H new ATOM 0 HD21 ASN A 7 2.547 9.076 -4.226 1.00 32.24 H new ATOM 0 HD22 ASN A 7 2.910 7.367 -3.964 1.00 32.24 H new ATOM 97 N ALA A 8 8.734 6.321 -4.838 1.00 30.32 N ATOM 98 CA ALA A 8 9.658 5.512 -4.053 1.00 64.43 C ATOM 99 C ALA A 8 9.875 6.113 -2.669 1.00 20.43 C ATOM 100 O ALA A 8 10.086 5.391 -1.694 1.00 21.50 O ATOM 101 CB ALA A 8 10.986 5.370 -4.783 1.00 50.10 C ATOM 0 H ALA A 8 9.074 6.568 -5.767 1.00 30.32 H new ATOM 0 HA ALA A 8 9.218 4.523 -3.926 1.00 64.43 H new ATOM 0 HB1 ALA A 8 11.667 4.764 -4.185 1.00 50.10 H new ATOM 0 HB2 ALA A 8 10.822 4.888 -5.747 1.00 50.10 H new ATOM 0 HB3 ALA A 8 11.422 6.357 -4.940 1.00 50.10 H new ATOM 107 N TYR A 9 9.822 7.437 -2.589 1.00 43.53 N ATOM 108 CA TYR A 9 10.016 8.136 -1.324 1.00 30.41 C ATOM 109 C TYR A 9 9.069 7.599 -0.255 1.00 23.51 C ATOM 110 O TYR A 9 9.374 7.641 0.937 1.00 60.45 O ATOM 111 CB TYR A 9 9.796 9.638 -1.508 1.00 0.15 C ATOM 112 CG TYR A 9 10.881 10.489 -0.887 1.00 40.23 C ATOM 113 CD1 TYR A 9 11.359 10.219 0.389 1.00 42.12 C ATOM 114 CD2 TYR A 9 11.429 11.563 -1.578 1.00 53.14 C ATOM 115 CE1 TYR A 9 12.350 10.995 0.959 1.00 33.44 C ATOM 116 CE2 TYR A 9 12.421 12.343 -1.016 1.00 53.22 C ATOM 117 CZ TYR A 9 12.877 12.055 0.253 1.00 5.20 C ATOM 118 OH TYR A 9 13.865 12.829 0.817 1.00 4.24 O ATOM 0 H TYR A 9 9.646 8.049 -3.386 1.00 43.53 H new ATOM 0 HA TYR A 9 11.041 7.964 -0.996 1.00 30.41 H new ATOM 0 HB2 TYR A 9 9.737 9.860 -2.573 1.00 0.15 H new ATOM 0 HB3 TYR A 9 8.836 9.912 -1.071 1.00 0.15 H new ATOM 0 HD1 TYR A 9 10.949 9.389 0.945 1.00 42.12 H new ATOM 0 HD2 TYR A 9 11.073 11.792 -2.572 1.00 53.14 H new ATOM 0 HE1 TYR A 9 12.710 10.772 1.953 1.00 33.44 H new ATOM 0 HE2 TYR A 9 12.837 13.173 -1.567 1.00 53.22 H new ATOM 0 HH TYR A 9 14.128 13.533 0.188 1.00 4.24 H new ATOM 128 N GLU A 10 7.920 7.093 -0.691 1.00 53.34 N ATOM 129 CA GLU A 10 6.928 6.548 0.228 1.00 71.22 C ATOM 130 C GLU A 10 7.429 5.255 0.865 1.00 62.24 C ATOM 131 O GLU A 10 7.363 5.083 2.082 1.00 21.41 O ATOM 132 CB GLU A 10 5.609 6.291 -0.504 1.00 32.21 C ATOM 133 CG GLU A 10 4.594 5.519 0.323 1.00 3.22 C ATOM 134 CD GLU A 10 4.496 6.027 1.749 1.00 65.03 C ATOM 135 OE1 GLU A 10 4.330 7.251 1.932 1.00 44.25 O ATOM 136 OE2 GLU A 10 4.586 5.201 2.681 1.00 43.02 O ATOM 0 H GLU A 10 7.653 7.049 -1.674 1.00 53.34 H new ATOM 0 HA GLU A 10 6.760 7.281 1.017 1.00 71.22 H new ATOM 0 HB2 GLU A 10 5.174 7.246 -0.798 1.00 32.21 H new ATOM 0 HB3 GLU A 10 5.814 5.738 -1.421 1.00 32.21 H new ATOM 0 HG2 GLU A 10 3.615 5.589 -0.152 1.00 3.22 H new ATOM 0 HG3 GLU A 10 4.868 4.464 0.335 1.00 3.22 H new ATOM 143 N CYS A 11 7.930 4.348 0.032 1.00 2.14 N ATOM 144 CA CYS A 11 8.442 3.070 0.512 1.00 62.14 C ATOM 145 C CYS A 11 9.779 3.252 1.225 1.00 52.31 C ATOM 146 O CYS A 11 10.153 2.448 2.079 1.00 2.50 O ATOM 147 CB CYS A 11 8.603 2.092 -0.654 1.00 31.11 C ATOM 148 SG CYS A 11 8.521 0.338 -0.169 1.00 73.33 S ATOM 0 H CYS A 11 7.992 4.475 -0.978 1.00 2.14 H new ATOM 0 HA CYS A 11 7.723 2.663 1.224 1.00 62.14 H new ATOM 0 HB2 CYS A 11 7.825 2.291 -1.391 1.00 31.11 H new ATOM 0 HB3 CYS A 11 9.560 2.279 -1.142 1.00 31.11 H new ATOM 153 N ASP A 12 10.493 4.314 0.868 1.00 1.14 N ATOM 154 CA ASP A 12 11.787 4.604 1.475 1.00 64.42 C ATOM 155 C ASP A 12 11.619 5.077 2.915 1.00 11.31 C ATOM 156 O ASP A 12 12.182 4.493 3.841 1.00 50.01 O ATOM 157 CB ASP A 12 12.531 5.663 0.660 1.00 53.21 C ATOM 158 CG ASP A 12 13.775 6.168 1.364 1.00 15.25 C ATOM 159 OD1 ASP A 12 14.757 5.403 1.454 1.00 20.11 O ATOM 160 OD2 ASP A 12 13.765 7.328 1.827 1.00 1.40 O ATOM 0 H ASP A 12 10.198 4.988 0.162 1.00 1.14 H new ATOM 0 HA ASP A 12 12.372 3.684 1.480 1.00 64.42 H new ATOM 0 HB2 ASP A 12 12.809 5.244 -0.307 1.00 53.21 H new ATOM 0 HB3 ASP A 12 11.863 6.501 0.463 1.00 53.21 H new ATOM 165 N ARG A 13 10.841 6.140 3.096 1.00 25.10 N ATOM 166 CA ARG A 13 10.601 6.694 4.423 1.00 30.51 C ATOM 167 C ARG A 13 9.981 5.647 5.344 1.00 11.25 C ATOM 168 O ARG A 13 10.067 5.753 6.568 1.00 0.14 O ATOM 169 CB ARG A 13 9.684 7.915 4.331 1.00 24.11 C ATOM 170 CG ARG A 13 10.384 9.164 3.820 1.00 33.02 C ATOM 171 CD ARG A 13 10.271 10.311 4.813 1.00 70.25 C ATOM 172 NE ARG A 13 9.011 11.036 4.670 1.00 22.24 N ATOM 173 CZ ARG A 13 8.632 12.016 5.482 1.00 10.33 C ATOM 174 NH1 ARG A 13 9.412 12.387 6.488 1.00 13.34 N ATOM 175 NH2 ARG A 13 7.471 12.628 5.288 1.00 12.42 N ATOM 0 H ARG A 13 10.367 6.634 2.340 1.00 25.10 H new ATOM 0 HA ARG A 13 11.560 7.000 4.841 1.00 30.51 H new ATOM 0 HB2 ARG A 13 8.848 7.682 3.672 1.00 24.11 H new ATOM 0 HB3 ARG A 13 9.266 8.120 5.317 1.00 24.11 H new ATOM 0 HG2 ARG A 13 11.435 8.943 3.635 1.00 33.02 H new ATOM 0 HG3 ARG A 13 9.948 9.462 2.866 1.00 33.02 H new ATOM 0 HD2 ARG A 13 10.352 9.921 5.828 1.00 70.25 H new ATOM 0 HD3 ARG A 13 11.104 10.999 4.668 1.00 70.25 H new ATOM 0 HE ARG A 13 8.389 10.775 3.905 1.00 22.24 H new ATOM 0 HH11 ARG A 13 10.306 11.919 6.640 1.00 13.34 H new ATOM 0 HH12 ARG A 13 9.118 13.140 7.110 1.00 13.34 H new ATOM 0 HH21 ARG A 13 6.869 12.346 4.515 1.00 12.42 H new ATOM 0 HH22 ARG A 13 7.181 13.381 5.912 1.00 12.42 H new ATOM 189 N HIS A 14 9.355 4.637 4.748 1.00 4.11 N ATOM 190 CA HIS A 14 8.721 3.571 5.515 1.00 13.22 C ATOM 191 C HIS A 14 9.739 2.856 6.398 1.00 44.32 C ATOM 192 O HIS A 14 9.472 2.569 7.565 1.00 0.20 O ATOM 193 CB HIS A 14 8.050 2.568 4.576 1.00 15.51 C ATOM 194 CG HIS A 14 7.384 1.432 5.290 1.00 51.33 C ATOM 195 ND1 HIS A 14 6.047 1.435 5.627 1.00 51.30 N ATOM 196 CD2 HIS A 14 7.879 0.251 5.729 1.00 54.41 C ATOM 197 CE1 HIS A 14 5.748 0.306 6.244 1.00 3.23 C ATOM 198 NE2 HIS A 14 6.842 -0.430 6.319 1.00 64.14 N ATOM 0 H HIS A 14 9.273 4.535 3.736 1.00 4.11 H new ATOM 0 HA HIS A 14 7.963 4.021 6.156 1.00 13.22 H new ATOM 0 HB2 HIS A 14 7.309 3.090 3.970 1.00 15.51 H new ATOM 0 HB3 HIS A 14 8.798 2.168 3.891 1.00 15.51 H new ATOM 0 HD2 HIS A 14 8.899 -0.092 5.633 1.00 54.41 H new ATOM 0 HE1 HIS A 14 4.775 0.031 6.623 1.00 3.23 H new ATOM 0 HE2 HIS A 14 6.907 -1.354 6.746 1.00 64.14 H new ATOM 206 N CYS A 15 10.908 2.571 5.833 1.00 73.13 N ATOM 207 CA CYS A 15 11.966 1.889 6.567 1.00 64.42 C ATOM 208 C CYS A 15 12.885 2.893 7.257 1.00 54.44 C ATOM 209 O CYS A 15 13.351 2.661 8.372 1.00 62.31 O ATOM 210 CB CYS A 15 12.781 1.002 5.623 1.00 75.35 C ATOM 211 SG CYS A 15 11.818 -0.333 4.841 1.00 12.22 S ATOM 0 H CYS A 15 11.146 2.802 4.868 1.00 73.13 H new ATOM 0 HA CYS A 15 11.500 1.265 7.330 1.00 64.42 H new ATOM 0 HB2 CYS A 15 13.218 1.625 4.843 1.00 75.35 H new ATOM 0 HB3 CYS A 15 13.608 0.561 6.179 1.00 75.35 H new ATOM 0 HG CYS A 15 11.791 -1.367 5.628 1.00 12.22 H new ATOM 216 N VAL A 16 13.140 4.012 6.585 1.00 35.11 N ATOM 217 CA VAL A 16 14.000 5.053 7.133 1.00 4.20 C ATOM 218 C VAL A 16 13.562 5.445 8.540 1.00 52.14 C ATOM 219 O VAL A 16 14.380 5.847 9.367 1.00 40.13 O ATOM 220 CB VAL A 16 14.002 6.308 6.239 1.00 21.25 C ATOM 221 CG1 VAL A 16 14.872 7.396 6.849 1.00 43.41 C ATOM 222 CG2 VAL A 16 14.473 5.961 4.835 1.00 24.34 C ATOM 0 H VAL A 16 12.763 4.220 5.660 1.00 35.11 H new ATOM 0 HA VAL A 16 15.009 4.642 7.172 1.00 4.20 H new ATOM 0 HB VAL A 16 12.982 6.687 6.172 1.00 21.25 H new ATOM 0 HG11 VAL A 16 14.861 8.275 6.204 1.00 43.41 H new ATOM 0 HG12 VAL A 16 14.485 7.663 7.832 1.00 43.41 H new ATOM 0 HG13 VAL A 16 15.894 7.031 6.949 1.00 43.41 H new ATOM 0 HG21 VAL A 16 14.468 6.859 4.217 1.00 24.34 H new ATOM 0 HG22 VAL A 16 15.484 5.557 4.880 1.00 24.34 H new ATOM 0 HG23 VAL A 16 13.804 5.218 4.400 1.00 24.34 H new ATOM 232 N SER A 17 12.265 5.325 8.804 1.00 32.32 N ATOM 233 CA SER A 17 11.716 5.669 10.110 1.00 12.54 C ATOM 234 C SER A 17 12.101 4.626 11.154 1.00 21.33 C ATOM 235 O SER A 17 12.359 4.954 12.313 1.00 52.04 O ATOM 236 CB SER A 17 10.193 5.790 10.031 1.00 12.33 C ATOM 237 OG SER A 17 9.696 6.650 11.043 1.00 62.24 O ATOM 0 H SER A 17 11.575 4.992 8.131 1.00 32.32 H new ATOM 0 HA SER A 17 12.135 6.629 10.410 1.00 12.54 H new ATOM 0 HB2 SER A 17 9.906 6.172 9.051 1.00 12.33 H new ATOM 0 HB3 SER A 17 9.741 4.803 10.133 1.00 12.33 H new ATOM 0 HG SER A 17 8.721 6.712 10.970 1.00 62.24 H new ATOM 243 N LYS A 18 12.138 3.365 10.736 1.00 43.25 N ATOM 244 CA LYS A 18 12.493 2.271 11.632 1.00 71.15 C ATOM 245 C LYS A 18 13.969 2.336 12.012 1.00 74.41 C ATOM 246 O LYS A 18 14.341 2.039 13.146 1.00 12.03 O ATOM 247 CB LYS A 18 12.184 0.925 10.973 1.00 35.40 C ATOM 248 CG LYS A 18 10.739 0.485 11.137 1.00 52.25 C ATOM 249 CD LYS A 18 9.911 0.823 9.908 1.00 71.41 C ATOM 250 CE LYS A 18 9.356 -0.431 9.248 1.00 12.45 C ATOM 251 NZ LYS A 18 10.429 -1.413 8.932 1.00 23.14 N ATOM 0 H LYS A 18 11.926 3.075 9.781 1.00 43.25 H new ATOM 0 HA LYS A 18 11.898 2.370 12.540 1.00 71.15 H new ATOM 0 HB2 LYS A 18 12.417 0.988 9.910 1.00 35.40 H new ATOM 0 HB3 LYS A 18 12.838 0.163 11.398 1.00 35.40 H new ATOM 0 HG2 LYS A 18 10.703 -0.589 11.317 1.00 52.25 H new ATOM 0 HG3 LYS A 18 10.307 0.970 12.013 1.00 52.25 H new ATOM 0 HD2 LYS A 18 9.089 1.481 10.191 1.00 71.41 H new ATOM 0 HD3 LYS A 18 10.525 1.370 9.193 1.00 71.41 H new ATOM 0 HE2 LYS A 18 8.623 -0.894 9.908 1.00 12.45 H new ATOM 0 HE3 LYS A 18 8.833 -0.158 8.332 1.00 12.45 H new ATOM 0 HZ1 LYS A 18 10.166 -1.953 8.083 1.00 23.14 H new ATOM 0 HZ2 LYS A 18 11.322 -0.908 8.759 1.00 23.14 H new ATOM 0 HZ3 LYS A 18 10.550 -2.065 9.733 1.00 23.14 H new ATOM 265 N GLY A 19 14.805 2.727 11.055 1.00 23.03 N ATOM 266 CA GLY A 19 16.230 2.825 11.311 1.00 65.23 C ATOM 267 C GLY A 19 17.063 2.286 10.164 1.00 22.15 C ATOM 268 O GLY A 19 18.246 2.605 10.044 1.00 42.23 O ATOM 0 H GLY A 19 14.521 2.977 10.108 1.00 23.03 H new ATOM 0 HA2 GLY A 19 16.493 3.868 11.489 1.00 65.23 H new ATOM 0 HA3 GLY A 19 16.471 2.276 12.221 1.00 65.23 H new ATOM 272 N TYR A 20 16.446 1.465 9.322 1.00 50.53 N ATOM 273 CA TYR A 20 17.139 0.878 8.182 1.00 62.53 C ATOM 274 C TYR A 20 17.524 1.949 7.166 1.00 12.11 C ATOM 275 O TYR A 20 17.316 3.141 7.394 1.00 51.52 O ATOM 276 CB TYR A 20 16.260 -0.181 7.514 1.00 22.43 C ATOM 277 CG TYR A 20 16.051 -1.416 8.361 1.00 21.33 C ATOM 278 CD1 TYR A 20 17.109 -2.268 8.657 1.00 55.34 C ATOM 279 CD2 TYR A 20 14.796 -1.731 8.867 1.00 33.12 C ATOM 280 CE1 TYR A 20 16.922 -3.397 9.429 1.00 33.44 C ATOM 281 CE2 TYR A 20 14.600 -2.858 9.642 1.00 11.12 C ATOM 282 CZ TYR A 20 15.666 -3.688 9.920 1.00 72.10 C ATOM 283 OH TYR A 20 15.476 -4.812 10.691 1.00 12.34 O ATOM 0 H TYR A 20 15.467 1.191 9.408 1.00 50.53 H new ATOM 0 HA TYR A 20 18.051 0.406 8.548 1.00 62.53 H new ATOM 0 HB2 TYR A 20 15.290 0.258 7.281 1.00 22.43 H new ATOM 0 HB3 TYR A 20 16.713 -0.473 6.567 1.00 22.43 H new ATOM 0 HD1 TYR A 20 18.094 -2.043 8.276 1.00 55.34 H new ATOM 0 HD2 TYR A 20 13.959 -1.084 8.651 1.00 33.12 H new ATOM 0 HE1 TYR A 20 17.755 -4.049 9.647 1.00 33.44 H new ATOM 0 HE2 TYR A 20 13.618 -3.088 10.028 1.00 11.12 H new ATOM 0 HH TYR A 20 14.535 -4.871 10.958 1.00 12.34 H new ATOM 293 N THR A 21 18.086 1.516 6.042 1.00 22.52 N ATOM 294 CA THR A 21 18.501 2.435 4.991 1.00 51.53 C ATOM 295 C THR A 21 17.295 3.027 4.270 1.00 33.23 C ATOM 296 O THR A 21 17.252 4.224 3.990 1.00 64.25 O ATOM 297 CB THR A 21 19.409 1.738 3.960 1.00 1.33 C ATOM 298 OG1 THR A 21 20.604 1.271 4.597 1.00 54.12 O ATOM 299 CG2 THR A 21 19.770 2.687 2.827 1.00 11.23 C ATOM 0 H THR A 21 18.264 0.533 5.837 1.00 22.52 H new ATOM 0 HA THR A 21 19.061 3.235 5.475 1.00 51.53 H new ATOM 0 HB THR A 21 18.865 0.891 3.543 1.00 1.33 H new ATOM 0 HG1 THR A 21 21.175 0.828 3.936 1.00 54.12 H new ATOM 0 HG21 THR A 21 20.412 2.172 2.112 1.00 11.23 H new ATOM 0 HG22 THR A 21 18.860 3.018 2.326 1.00 11.23 H new ATOM 0 HG23 THR A 21 20.297 3.552 3.231 1.00 11.23 H new ATOM 307 N GLY A 22 16.314 2.179 3.974 1.00 50.23 N ATOM 308 CA GLY A 22 15.119 2.637 3.289 1.00 44.33 C ATOM 309 C GLY A 22 14.472 1.546 2.459 1.00 2.03 C ATOM 310 O GLY A 22 15.159 0.697 1.893 1.00 22.23 O ATOM 0 H GLY A 22 16.326 1.184 4.196 1.00 50.23 H new ATOM 0 HA2 GLY A 22 14.402 3.005 4.023 1.00 44.33 H new ATOM 0 HA3 GLY A 22 15.374 3.478 2.643 1.00 44.33 H new ATOM 314 N GLY A 23 13.145 1.567 2.388 1.00 14.30 N ATOM 315 CA GLY A 23 12.427 0.566 1.621 1.00 33.02 C ATOM 316 C GLY A 23 12.404 0.878 0.138 1.00 62.30 C ATOM 317 O GLY A 23 11.646 1.736 -0.311 1.00 72.11 O ATOM 0 H GLY A 23 12.554 2.259 2.848 1.00 14.30 H new ATOM 0 HA2 GLY A 23 12.891 -0.408 1.777 1.00 33.02 H new ATOM 0 HA3 GLY A 23 11.404 0.495 1.990 1.00 33.02 H new ATOM 321 N ASN A 24 13.240 0.180 -0.625 1.00 34.44 N ATOM 322 CA ASN A 24 13.314 0.388 -2.066 1.00 41.20 C ATOM 323 C ASN A 24 12.755 -0.815 -2.819 1.00 64.14 C ATOM 324 O ASN A 24 12.732 -1.931 -2.299 1.00 64.15 O ATOM 325 CB ASN A 24 14.762 0.643 -2.491 1.00 55.23 C ATOM 326 CG ASN A 24 15.547 1.406 -1.442 1.00 33.34 C ATOM 327 OD1 ASN A 24 16.666 1.030 -1.093 1.00 30.31 O ATOM 328 ND2 ASN A 24 14.962 2.483 -0.932 1.00 54.42 N ATOM 0 H ASN A 24 13.875 -0.534 -0.269 1.00 34.44 H new ATOM 0 HA ASN A 24 12.710 1.261 -2.314 1.00 41.20 H new ATOM 0 HB2 ASN A 24 15.253 -0.310 -2.687 1.00 55.23 H new ATOM 0 HB3 ASN A 24 14.770 1.204 -3.426 1.00 55.23 H new ATOM 0 HD21 ASN A 24 15.442 3.035 -0.221 1.00 54.42 H new ATOM 0 HD22 ASN A 24 14.033 2.758 -1.251 1.00 54.42 H new ATOM 335 N CYS A 25 12.306 -0.581 -4.048 1.00 1.42 N ATOM 336 CA CYS A 25 11.747 -1.644 -4.874 1.00 45.22 C ATOM 337 C CYS A 25 12.786 -2.167 -5.862 1.00 72.24 C ATOM 338 O CYS A 25 13.647 -1.420 -6.327 1.00 23.40 O ATOM 339 CB CYS A 25 10.517 -1.138 -5.630 1.00 44.22 C ATOM 340 SG CYS A 25 9.327 -0.232 -4.591 1.00 53.20 S ATOM 0 H CYS A 25 12.319 0.336 -4.494 1.00 1.42 H new ATOM 0 HA CYS A 25 11.450 -2.462 -4.218 1.00 45.22 H new ATOM 0 HB2 CYS A 25 10.844 -0.487 -6.441 1.00 44.22 H new ATOM 0 HB3 CYS A 25 10.010 -1.987 -6.088 1.00 44.22 H new ATOM 345 N ARG A 26 12.697 -3.455 -6.179 1.00 51.20 N ATOM 346 CA ARG A 26 13.629 -4.079 -7.111 1.00 14.50 C ATOM 347 C ARG A 26 12.946 -5.195 -7.897 1.00 3.43 C ATOM 348 O ARG A 26 11.785 -5.519 -7.653 1.00 52.52 O ATOM 349 CB ARG A 26 14.839 -4.636 -6.359 1.00 52.22 C ATOM 350 CG ARG A 26 15.713 -3.562 -5.732 1.00 22.52 C ATOM 351 CD ARG A 26 16.445 -2.751 -6.790 1.00 34.12 C ATOM 352 NE ARG A 26 17.795 -2.391 -6.366 1.00 41.34 N ATOM 353 CZ ARG A 26 18.063 -1.381 -5.546 1.00 22.34 C ATOM 354 NH1 ARG A 26 17.079 -0.636 -5.062 1.00 33.40 N ATOM 355 NH2 ARG A 26 19.318 -1.116 -5.207 1.00 2.45 N ATOM 0 H ARG A 26 11.989 -4.086 -5.804 1.00 51.20 H new ATOM 0 HA ARG A 26 13.966 -3.317 -7.814 1.00 14.50 H new ATOM 0 HB2 ARG A 26 14.491 -5.312 -5.578 1.00 52.22 H new ATOM 0 HB3 ARG A 26 15.443 -5.228 -7.047 1.00 52.22 H new ATOM 0 HG2 ARG A 26 15.097 -2.898 -5.125 1.00 22.52 H new ATOM 0 HG3 ARG A 26 16.437 -4.026 -5.062 1.00 22.52 H new ATOM 0 HD2 ARG A 26 16.496 -3.325 -7.715 1.00 34.12 H new ATOM 0 HD3 ARG A 26 15.880 -1.845 -7.008 1.00 34.12 H new ATOM 0 HE ARG A 26 18.575 -2.945 -6.719 1.00 41.34 H new ATOM 0 HH11 ARG A 26 16.113 -0.838 -5.319 1.00 33.40 H new ATOM 0 HH12 ARG A 26 17.288 0.139 -4.433 1.00 33.40 H new ATOM 0 HH21 ARG A 26 20.078 -1.688 -5.576 1.00 2.45 H new ATOM 0 HH22 ARG A 26 19.523 -0.340 -4.577 1.00 2.45 H new ATOM 369 N GLY A 27 13.677 -5.779 -8.841 1.00 43.24 N ATOM 370 CA GLY A 27 13.126 -6.851 -9.649 1.00 21.32 C ATOM 371 C GLY A 27 13.412 -8.221 -9.066 1.00 74.20 C ATOM 372 O GLY A 27 13.683 -9.172 -9.799 1.00 62.23 O ATOM 0 H GLY A 27 14.641 -5.529 -9.061 1.00 43.24 H new ATOM 0 HA2 GLY A 27 12.048 -6.716 -9.740 1.00 21.32 H new ATOM 0 HA3 GLY A 27 13.541 -6.794 -10.655 1.00 21.32 H new ATOM 376 N LYS A 28 13.352 -8.324 -7.743 1.00 0.54 N ATOM 377 CA LYS A 28 13.607 -9.587 -7.060 1.00 55.42 C ATOM 378 C LYS A 28 12.757 -10.706 -7.653 1.00 65.35 C ATOM 379 O LYS A 28 13.193 -11.856 -7.727 1.00 42.32 O ATOM 380 CB LYS A 28 13.315 -9.449 -5.564 1.00 63.41 C ATOM 381 CG LYS A 28 12.016 -8.723 -5.261 1.00 42.24 C ATOM 382 CD LYS A 28 12.268 -7.288 -4.828 1.00 75.23 C ATOM 383 CE LYS A 28 12.424 -7.181 -3.319 1.00 40.12 C ATOM 384 NZ LYS A 28 13.856 -7.135 -2.912 1.00 13.11 N ATOM 0 H LYS A 28 13.129 -7.547 -7.121 1.00 0.54 H new ATOM 0 HA LYS A 28 14.658 -9.841 -7.197 1.00 55.42 H new ATOM 0 HB2 LYS A 28 13.279 -10.442 -5.117 1.00 63.41 H new ATOM 0 HB3 LYS A 28 14.139 -8.915 -5.090 1.00 63.41 H new ATOM 0 HG2 LYS A 28 11.379 -8.731 -6.145 1.00 42.24 H new ATOM 0 HG3 LYS A 28 11.477 -9.252 -4.475 1.00 42.24 H new ATOM 0 HD2 LYS A 28 13.168 -6.912 -5.315 1.00 75.23 H new ATOM 0 HD3 LYS A 28 11.441 -6.657 -5.155 1.00 75.23 H new ATOM 0 HE2 LYS A 28 11.916 -6.284 -2.964 1.00 40.12 H new ATOM 0 HE3 LYS A 28 11.938 -8.032 -2.842 1.00 40.12 H new ATOM 0 HZ1 LYS A 28 14.011 -7.785 -2.115 1.00 13.11 H new ATOM 0 HZ2 LYS A 28 14.454 -7.421 -3.713 1.00 13.11 H new ATOM 0 HZ3 LYS A 28 14.104 -6.167 -2.623 1.00 13.11 H new ATOM 398 N ILE A 29 11.545 -10.363 -8.076 1.00 64.11 N ATOM 399 CA ILE A 29 10.637 -11.339 -8.665 1.00 65.42 C ATOM 400 C ILE A 29 9.698 -10.680 -9.669 1.00 71.44 C ATOM 401 O ILE A 29 9.399 -11.248 -10.720 1.00 40.12 O ATOM 402 CB ILE A 29 9.800 -12.052 -7.587 1.00 1.12 C ATOM 403 CG1 ILE A 29 9.025 -11.029 -6.754 1.00 20.25 C ATOM 404 CG2 ILE A 29 10.695 -12.900 -6.696 1.00 3.03 C ATOM 405 CD1 ILE A 29 7.587 -10.859 -7.191 1.00 10.22 C ATOM 0 H ILE A 29 11.169 -9.416 -8.022 1.00 64.11 H new ATOM 0 HA ILE A 29 11.255 -12.075 -9.179 1.00 65.42 H new ATOM 0 HB ILE A 29 9.084 -12.710 -8.080 1.00 1.12 H new ATOM 0 HG12 ILE A 29 9.045 -11.335 -5.708 1.00 20.25 H new ATOM 0 HG13 ILE A 29 9.531 -10.065 -6.814 1.00 20.25 H new ATOM 0 HG21 ILE A 29 10.089 -13.397 -5.939 1.00 3.03 H new ATOM 0 HG22 ILE A 29 11.206 -13.649 -7.301 1.00 3.03 H new ATOM 0 HG23 ILE A 29 11.432 -12.262 -6.208 1.00 3.03 H new ATOM 0 HD11 ILE A 29 7.099 -10.119 -6.557 1.00 10.22 H new ATOM 0 HD12 ILE A 29 7.559 -10.523 -8.228 1.00 10.22 H new ATOM 0 HD13 ILE A 29 7.065 -11.812 -7.104 1.00 10.22 H new ATOM 417 N ARG A 30 9.237 -9.478 -9.339 1.00 73.54 N ATOM 418 CA ARG A 30 8.331 -8.741 -10.213 1.00 24.34 C ATOM 419 C ARG A 30 8.030 -7.359 -9.641 1.00 1.01 C ATOM 420 O ARG A 30 6.871 -7.007 -9.421 1.00 63.54 O ATOM 421 CB ARG A 30 7.029 -9.520 -10.406 1.00 51.24 C ATOM 422 CG ARG A 30 6.368 -9.276 -11.754 1.00 25.35 C ATOM 423 CD ARG A 30 5.436 -10.417 -12.131 1.00 41.31 C ATOM 424 NE ARG A 30 6.072 -11.366 -13.041 1.00 5.24 N ATOM 425 CZ ARG A 30 5.496 -12.490 -13.450 1.00 63.33 C ATOM 426 NH1 ARG A 30 4.277 -12.804 -13.034 1.00 63.40 N ATOM 427 NH2 ARG A 30 6.140 -13.303 -14.279 1.00 35.23 N ATOM 0 H ARG A 30 9.476 -8.994 -8.474 1.00 73.54 H new ATOM 0 HA ARG A 30 8.819 -8.617 -11.180 1.00 24.34 H new ATOM 0 HB2 ARG A 30 7.233 -10.585 -10.298 1.00 51.24 H new ATOM 0 HB3 ARG A 30 6.331 -9.248 -9.614 1.00 51.24 H new ATOM 0 HG2 ARG A 30 5.807 -8.342 -11.722 1.00 25.35 H new ATOM 0 HG3 ARG A 30 7.134 -9.162 -12.521 1.00 25.35 H new ATOM 0 HD2 ARG A 30 5.118 -10.938 -11.228 1.00 41.31 H new ATOM 0 HD3 ARG A 30 4.538 -10.012 -12.599 1.00 41.31 H new ATOM 0 HE ARG A 30 7.010 -11.154 -13.381 1.00 5.24 H new ATOM 0 HH11 ARG A 30 3.779 -12.181 -12.398 1.00 63.40 H new ATOM 0 HH12 ARG A 30 3.837 -13.668 -13.350 1.00 63.40 H new ATOM 0 HH21 ARG A 30 7.078 -13.064 -14.602 1.00 35.23 H new ATOM 0 HH22 ARG A 30 5.697 -14.167 -14.593 1.00 35.23 H new ATOM 441 N GLN A 31 9.081 -6.581 -9.402 1.00 71.02 N ATOM 442 CA GLN A 31 8.928 -5.238 -8.855 1.00 21.20 C ATOM 443 C GLN A 31 8.295 -5.284 -7.468 1.00 72.33 C ATOM 444 O GLN A 31 7.096 -5.050 -7.313 1.00 11.41 O ATOM 445 CB GLN A 31 8.076 -4.378 -9.789 1.00 51.25 C ATOM 446 CG GLN A 31 8.893 -3.463 -10.687 1.00 55.54 C ATOM 447 CD GLN A 31 8.049 -2.776 -11.743 1.00 73.23 C ATOM 448 OE1 GLN A 31 7.990 -3.218 -12.891 1.00 51.22 O ATOM 449 NE2 GLN A 31 7.389 -1.689 -11.360 1.00 20.30 N ATOM 0 H GLN A 31 10.047 -6.857 -9.578 1.00 71.02 H new ATOM 0 HA GLN A 31 9.919 -4.794 -8.767 1.00 21.20 H new ATOM 0 HB2 GLN A 31 7.462 -5.030 -10.411 1.00 51.25 H new ATOM 0 HB3 GLN A 31 7.394 -3.773 -9.191 1.00 51.25 H new ATOM 0 HG2 GLN A 31 9.389 -2.709 -10.076 1.00 55.54 H new ATOM 0 HG3 GLN A 31 9.676 -4.043 -11.174 1.00 55.54 H new ATOM 0 HE21 GLN A 31 7.466 -1.358 -10.398 1.00 20.30 H new ATOM 0 HE22 GLN A 31 6.805 -1.186 -12.027 1.00 20.30 H new ATOM 458 N THR A 32 9.108 -5.589 -6.461 1.00 51.15 N ATOM 459 CA THR A 32 8.627 -5.667 -5.088 1.00 23.41 C ATOM 460 C THR A 32 9.455 -4.782 -4.164 1.00 45.21 C ATOM 461 O THR A 32 10.653 -4.590 -4.380 1.00 15.31 O ATOM 462 CB THR A 32 8.664 -7.115 -4.562 1.00 0.33 C ATOM 463 OG1 THR A 32 7.950 -7.978 -5.453 1.00 63.44 O ATOM 464 CG2 THR A 32 8.056 -7.200 -3.170 1.00 21.11 C ATOM 0 H THR A 32 10.103 -5.786 -6.571 1.00 51.15 H new ATOM 0 HA THR A 32 7.595 -5.316 -5.094 1.00 23.41 H new ATOM 0 HB THR A 32 9.705 -7.432 -4.507 1.00 0.33 H new ATOM 0 HG1 THR A 32 7.565 -8.724 -4.947 1.00 63.44 H new ATOM 0 HG21 THR A 32 8.093 -8.231 -2.819 1.00 21.11 H new ATOM 0 HG22 THR A 32 8.620 -6.564 -2.487 1.00 21.11 H new ATOM 0 HG23 THR A 32 7.019 -6.866 -3.205 1.00 21.11 H new ATOM 472 N CYS A 33 8.812 -4.244 -3.133 1.00 74.44 N ATOM 473 CA CYS A 33 9.488 -3.379 -2.175 1.00 45.44 C ATOM 474 C CYS A 33 10.275 -4.202 -1.159 1.00 54.11 C ATOM 475 O CYS A 33 9.922 -5.344 -0.863 1.00 62.12 O ATOM 476 CB CYS A 33 8.473 -2.490 -1.453 1.00 65.51 C ATOM 477 SG CYS A 33 8.899 -0.719 -1.457 1.00 65.34 S ATOM 0 H CYS A 33 7.822 -4.393 -2.940 1.00 74.44 H new ATOM 0 HA CYS A 33 10.187 -2.748 -2.724 1.00 45.44 H new ATOM 0 HB2 CYS A 33 7.497 -2.619 -1.920 1.00 65.51 H new ATOM 0 HB3 CYS A 33 8.380 -2.828 -0.421 1.00 65.51 H new ATOM 482 N HIS A 34 11.342 -3.614 -0.628 1.00 14.54 N ATOM 483 CA HIS A 34 12.178 -4.292 0.356 1.00 12.35 C ATOM 484 C HIS A 34 13.003 -3.286 1.153 1.00 24.02 C ATOM 485 O HIS A 34 13.482 -2.290 0.609 1.00 31.23 O ATOM 486 CB HIS A 34 13.102 -5.295 -0.333 1.00 61.35 C ATOM 487 CG HIS A 34 13.600 -6.375 0.577 1.00 74.50 C ATOM 488 ND1 HIS A 34 14.917 -6.781 0.614 1.00 1.11 N ATOM 489 CD2 HIS A 34 12.948 -7.134 1.489 1.00 61.51 C ATOM 490 CE1 HIS A 34 15.054 -7.744 1.508 1.00 1.22 C ATOM 491 NE2 HIS A 34 13.874 -7.977 2.054 1.00 51.23 N ATOM 0 H HIS A 34 11.648 -2.670 -0.863 1.00 14.54 H new ATOM 0 HA HIS A 34 11.524 -4.826 1.045 1.00 12.35 H new ATOM 0 HB2 HIS A 34 12.571 -5.752 -1.168 1.00 61.35 H new ATOM 0 HB3 HIS A 34 13.956 -4.762 -0.752 1.00 61.35 H new ATOM 0 HD2 HIS A 34 11.896 -7.086 1.728 1.00 61.51 H new ATOM 0 HE1 HIS A 34 15.974 -8.254 1.751 1.00 1.22 H new ATOM 0 HE2 HIS A 34 13.682 -8.670 2.777 1.00 51.23 H new ATOM 499 N CYS A 35 13.166 -3.552 2.445 1.00 70.42 N ATOM 500 CA CYS A 35 13.932 -2.671 3.317 1.00 22.14 C ATOM 501 C CYS A 35 15.366 -3.170 3.471 1.00 30.45 C ATOM 502 O CYS A 35 15.598 -4.348 3.744 1.00 24.33 O ATOM 503 CB CYS A 35 13.265 -2.572 4.691 1.00 73.15 C ATOM 504 SG CYS A 35 11.697 -1.644 4.690 1.00 4.41 S ATOM 0 H CYS A 35 12.777 -4.372 2.911 1.00 70.42 H new ATOM 0 HA CYS A 35 13.957 -1.682 2.860 1.00 22.14 H new ATOM 0 HB2 CYS A 35 13.079 -3.578 5.066 1.00 73.15 H new ATOM 0 HB3 CYS A 35 13.957 -2.095 5.386 1.00 73.15 H new ATOM 0 HG CYS A 35 11.935 -0.390 4.441 1.00 4.41 H new ATOM 509 N TYR A 36 16.323 -2.267 3.295 1.00 2.51 N ATOM 510 CA TYR A 36 17.734 -2.615 3.412 1.00 2.22 C ATOM 511 C TYR A 36 18.226 -2.422 4.843 1.00 1.44 C ATOM 512 O TYR A 36 19.058 -3.184 5.332 1.00 32.33 O ATOM 513 CB TYR A 36 18.572 -1.766 2.454 1.00 32.02 C ATOM 514 CG TYR A 36 18.417 -2.160 1.003 1.00 53.13 C ATOM 515 CD1 TYR A 36 19.067 -3.276 0.492 1.00 72.51 C ATOM 516 CD2 TYR A 36 17.619 -1.416 0.142 1.00 11.31 C ATOM 517 CE1 TYR A 36 18.928 -3.639 -0.834 1.00 25.43 C ATOM 518 CE2 TYR A 36 17.474 -1.772 -1.185 1.00 34.13 C ATOM 519 CZ TYR A 36 18.131 -2.884 -1.668 1.00 33.31 C ATOM 520 OH TYR A 36 17.989 -3.243 -2.989 1.00 22.42 O ATOM 0 H TYR A 36 16.148 -1.288 3.071 1.00 2.51 H new ATOM 0 HA TYR A 36 17.845 -3.666 3.147 1.00 2.22 H new ATOM 0 HB2 TYR A 36 18.292 -0.719 2.569 1.00 32.02 H new ATOM 0 HB3 TYR A 36 19.622 -1.847 2.734 1.00 32.02 H new ATOM 0 HD1 TYR A 36 19.692 -3.870 1.142 1.00 72.51 H new ATOM 0 HD2 TYR A 36 17.103 -0.544 0.517 1.00 11.31 H new ATOM 0 HE1 TYR A 36 19.441 -4.510 -1.215 1.00 25.43 H new ATOM 0 HE2 TYR A 36 16.850 -1.183 -1.840 1.00 34.13 H new ATOM 0 HH TYR A 36 17.224 -2.768 -3.377 1.00 22.42 H new