USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 223 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 Single : A 5 THR OG1 : rot 31:sc= 1.12 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -108:sc= -1.78! (180deg=-4.32!) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0.0886 K(o=0.089,f=-4!) USER MOD Single : A 28 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0257) USER MOD Single : A 30 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.0271) USER MOD Single : A 32 ASN : amide:sc= -0.0281 K(o=-0.028,f=-0.96) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 -7.180 -1.193 -3.714 1.00 0.70 N ATOM 25 CA CYS A 3 -7.115 -2.161 -2.639 1.00 0.56 C ATOM 26 C CYS A 3 -8.328 -2.072 -1.731 1.00 0.61 C ATOM 27 O CYS A 3 -9.196 -1.210 -1.906 1.00 0.78 O ATOM 28 CB CYS A 3 -5.833 -1.928 -1.843 1.00 0.61 C ATOM 29 SG CYS A 3 -6.054 -1.429 -0.108 1.00 1.11 S ATOM 0 HA CYS A 3 -7.110 -3.163 -3.069 1.00 0.56 H new ATOM 0 HB2 CYS A 3 -5.243 -2.844 -1.865 1.00 0.61 H new ATOM 0 HB3 CYS A 3 -5.248 -1.160 -2.350 1.00 0.61 H new ATOM 34 N ARG A 4 -8.379 -2.981 -0.773 1.00 0.59 N ATOM 35 CA ARG A 4 -9.438 -3.012 0.217 1.00 0.69 C ATOM 36 C ARG A 4 -8.853 -2.783 1.602 1.00 0.61 C ATOM 37 O ARG A 4 -9.509 -2.259 2.500 1.00 0.77 O ATOM 38 CB ARG A 4 -10.141 -4.365 0.183 1.00 0.84 C ATOM 39 CG ARG A 4 -11.533 -4.352 0.795 1.00 1.19 C ATOM 40 CD ARG A 4 -12.108 -5.755 0.902 1.00 1.97 C ATOM 41 NE ARG A 4 -11.386 -6.566 1.884 1.00 2.75 N ATOM 42 CZ ARG A 4 -10.955 -7.807 1.660 1.00 3.73 C ATOM 43 NH1 ARG A 4 -11.167 -8.390 0.483 1.00 4.13 N ATOM 44 NH2 ARG A 4 -10.316 -8.468 2.616 1.00 4.64 N ATOM 0 H ARG A 4 -7.685 -3.720 -0.661 1.00 0.59 H new ATOM 0 HA ARG A 4 -10.158 -2.225 -0.009 1.00 0.69 H new ATOM 0 HB2 ARG A 4 -10.213 -4.700 -0.852 1.00 0.84 H new ATOM 0 HB3 ARG A 4 -9.529 -5.095 0.713 1.00 0.84 H new ATOM 0 HG2 ARG A 4 -11.492 -3.898 1.785 1.00 1.19 H new ATOM 0 HG3 ARG A 4 -12.193 -3.733 0.187 1.00 1.19 H new ATOM 0 HD2 ARG A 4 -13.160 -5.696 1.182 1.00 1.97 H new ATOM 0 HD3 ARG A 4 -12.065 -6.241 -0.073 1.00 1.97 H new ATOM 0 HE ARG A 4 -11.201 -6.155 2.799 1.00 2.75 H new ATOM 0 HH11 ARG A 4 -11.662 -7.887 -0.254 1.00 4.13 H new ATOM 0 HH12 ARG A 4 -10.835 -9.340 0.317 1.00 4.13 H new ATOM 0 HH21 ARG A 4 -10.155 -8.026 3.521 1.00 4.64 H new ATOM 0 HH22 ARG A 4 -9.986 -9.418 2.446 1.00 4.64 H new ATOM 58 N THR A 5 -7.603 -3.180 1.748 1.00 0.46 N ATOM 59 CA THR A 5 -6.886 -3.100 3.010 1.00 0.40 C ATOM 60 C THR A 5 -5.384 -2.931 2.764 1.00 0.34 C ATOM 61 O THR A 5 -4.888 -3.296 1.703 1.00 0.41 O ATOM 62 CB THR A 5 -7.121 -4.366 3.858 1.00 0.40 C ATOM 63 OG1 THR A 5 -7.279 -5.505 3.000 1.00 0.49 O ATOM 64 CG2 THR A 5 -8.343 -4.217 4.755 1.00 0.65 C ATOM 0 H THR A 5 -7.049 -3.572 0.986 1.00 0.46 H new ATOM 0 HA THR A 5 -7.265 -2.234 3.552 1.00 0.40 H new ATOM 0 HB THR A 5 -6.251 -4.509 4.498 1.00 0.40 H new ATOM 0 HG1 THR A 5 -6.756 -5.373 2.182 1.00 0.49 H new ATOM 0 HG21 THR A 5 -8.479 -5.127 5.339 1.00 0.65 H new ATOM 0 HG22 THR A 5 -8.199 -3.372 5.429 1.00 0.65 H new ATOM 0 HG23 THR A 5 -9.227 -4.044 4.140 1.00 0.65 H new ATOM 72 N PRO A 6 -4.643 -2.400 3.743 1.00 0.42 N ATOM 73 CA PRO A 6 -3.198 -2.193 3.627 1.00 0.54 C ATOM 74 C PRO A 6 -2.469 -3.516 3.470 1.00 0.54 C ATOM 75 O PRO A 6 -1.386 -3.586 2.895 1.00 0.67 O ATOM 76 CB PRO A 6 -2.829 -1.520 4.951 1.00 0.64 C ATOM 77 CG PRO A 6 -3.910 -1.896 5.889 1.00 0.74 C ATOM 78 CD PRO A 6 -5.144 -1.988 5.052 1.00 0.50 C ATOM 0 HA PRO A 6 -2.923 -1.599 2.755 1.00 0.54 H new ATOM 0 HB2 PRO A 6 -1.859 -1.862 5.310 1.00 0.64 H new ATOM 0 HB3 PRO A 6 -2.763 -0.438 4.838 1.00 0.64 H new ATOM 0 HG2 PRO A 6 -3.694 -2.846 6.377 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -4.024 -1.151 6.677 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -5.850 -2.713 5.457 1.00 0.50 H new ATOM 0 HD3 PRO A 6 -5.664 -1.032 4.999 1.00 0.50 H new ATOM 86 N LYS A 7 -3.100 -4.567 3.988 1.00 0.50 N ATOM 87 CA LYS A 7 -2.618 -5.918 3.814 1.00 0.64 C ATOM 88 C LYS A 7 -2.609 -6.285 2.334 1.00 0.56 C ATOM 89 O LYS A 7 -1.805 -7.106 1.899 1.00 0.65 O ATOM 90 CB LYS A 7 -3.507 -6.877 4.604 1.00 0.84 C ATOM 91 CG LYS A 7 -2.950 -8.282 4.741 1.00 1.56 C ATOM 92 CD LYS A 7 -3.786 -9.100 5.708 1.00 1.95 C ATOM 93 CE LYS A 7 -3.162 -10.459 5.989 1.00 2.39 C ATOM 94 NZ LYS A 7 -3.221 -11.358 4.808 1.00 3.13 N ATOM 0 H LYS A 7 -3.957 -4.497 4.537 1.00 0.50 H new ATOM 0 HA LYS A 7 -1.597 -5.993 4.188 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -3.669 -6.465 5.600 1.00 0.84 H new ATOM 0 HB3 LYS A 7 -4.482 -6.932 4.119 1.00 0.84 H new ATOM 0 HG2 LYS A 7 -2.934 -8.768 3.766 1.00 1.56 H new ATOM 0 HG3 LYS A 7 -1.919 -8.237 5.092 1.00 1.56 H new ATOM 0 HD2 LYS A 7 -3.899 -8.552 6.643 1.00 1.95 H new ATOM 0 HD3 LYS A 7 -4.786 -9.238 5.297 1.00 1.95 H new ATOM 0 HE2 LYS A 7 -2.123 -10.325 6.290 1.00 2.39 H new ATOM 0 HE3 LYS A 7 -3.678 -10.928 6.827 1.00 2.39 H new ATOM 0 HZ1 LYS A 7 -2.785 -12.272 5.045 1.00 3.13 H new ATOM 0 HZ2 LYS A 7 -4.213 -11.508 4.535 1.00 3.13 H new ATOM 0 HZ3 LYS A 7 -2.706 -10.924 4.015 1.00 3.13 H new ATOM 108 N ASP A 8 -3.493 -5.652 1.562 1.00 0.46 N ATOM 109 CA ASP A 8 -3.538 -5.898 0.114 1.00 0.49 C ATOM 110 C ASP A 8 -2.283 -5.378 -0.562 1.00 0.46 C ATOM 111 O ASP A 8 -1.570 -6.116 -1.241 1.00 0.56 O ATOM 112 CB ASP A 8 -4.753 -5.234 -0.541 1.00 0.55 C ATOM 113 CG ASP A 8 -6.054 -5.959 -0.297 1.00 0.71 C ATOM 114 OD1 ASP A 8 -6.201 -7.102 -0.773 1.00 1.12 O ATOM 115 OD2 ASP A 8 -6.925 -5.406 0.402 1.00 1.29 O ATOM 0 H ASP A 8 -4.177 -4.977 1.903 1.00 0.46 H new ATOM 0 HA ASP A 8 -3.612 -6.978 -0.014 1.00 0.49 H new ATOM 0 HB2 ASP A 8 -4.842 -4.214 -0.168 1.00 0.55 H new ATOM 0 HB3 ASP A 8 -4.582 -5.167 -1.615 1.00 0.55 H new ATOM 120 N CYS A 9 -2.015 -4.106 -0.356 1.00 0.45 N ATOM 121 CA CYS A 9 -0.964 -3.411 -1.089 1.00 0.47 C ATOM 122 C CYS A 9 0.394 -3.544 -0.441 1.00 0.40 C ATOM 123 O CYS A 9 1.344 -2.936 -0.903 1.00 0.41 O ATOM 124 CB CYS A 9 -1.309 -1.933 -1.230 1.00 0.59 C ATOM 125 SG CYS A 9 -2.127 -1.216 0.227 1.00 1.03 S ATOM 0 H CYS A 9 -2.512 -3.523 0.318 1.00 0.45 H new ATOM 0 HA CYS A 9 -0.908 -3.884 -2.069 1.00 0.47 H new ATOM 0 HB2 CYS A 9 -0.394 -1.375 -1.430 1.00 0.59 H new ATOM 0 HB3 CYS A 9 -1.957 -1.804 -2.097 1.00 0.59 H new ATOM 130 N ALA A 10 0.512 -4.347 0.591 1.00 0.43 N ATOM 131 CA ALA A 10 1.797 -4.490 1.256 1.00 0.46 C ATOM 132 C ALA A 10 2.815 -5.161 0.348 1.00 0.40 C ATOM 133 O ALA A 10 4.015 -4.935 0.476 1.00 0.43 O ATOM 134 CB ALA A 10 1.646 -5.248 2.565 1.00 0.59 C ATOM 0 H ALA A 10 -0.246 -4.903 0.986 1.00 0.43 H new ATOM 0 HA ALA A 10 2.169 -3.491 1.486 1.00 0.46 H new ATOM 0 HB1 ALA A 10 2.620 -5.343 3.045 1.00 0.59 H new ATOM 0 HB2 ALA A 10 0.968 -4.705 3.224 1.00 0.59 H new ATOM 0 HB3 ALA A 10 1.241 -6.240 2.366 1.00 0.59 H new ATOM 140 N ASP A 11 2.330 -5.959 -0.583 1.00 0.42 N ATOM 141 CA ASP A 11 3.210 -6.600 -1.551 1.00 0.47 C ATOM 142 C ASP A 11 3.470 -5.666 -2.737 1.00 0.41 C ATOM 143 O ASP A 11 4.623 -5.453 -3.108 1.00 0.42 O ATOM 144 CB ASP A 11 2.630 -7.934 -2.026 1.00 0.64 C ATOM 145 CG ASP A 11 3.620 -8.732 -2.858 1.00 0.79 C ATOM 146 OD1 ASP A 11 4.550 -9.331 -2.280 1.00 0.96 O ATOM 147 OD2 ASP A 11 3.466 -8.762 -4.098 1.00 0.89 O ATOM 0 H ASP A 11 1.340 -6.180 -0.693 1.00 0.42 H new ATOM 0 HA ASP A 11 4.161 -6.808 -1.060 1.00 0.47 H new ATOM 0 HB2 ASP A 11 2.327 -8.524 -1.161 1.00 0.64 H new ATOM 0 HB3 ASP A 11 1.732 -7.748 -2.615 1.00 0.64 H new ATOM 152 N PRO A 12 2.410 -5.080 -3.347 1.00 0.43 N ATOM 153 CA PRO A 12 2.572 -4.087 -4.411 1.00 0.49 C ATOM 154 C PRO A 12 3.385 -2.889 -3.967 1.00 0.41 C ATOM 155 O PRO A 12 4.250 -2.428 -4.695 1.00 0.47 O ATOM 156 CB PRO A 12 1.144 -3.654 -4.746 1.00 0.62 C ATOM 157 CG PRO A 12 0.278 -4.759 -4.264 1.00 0.65 C ATOM 158 CD PRO A 12 0.987 -5.357 -3.085 1.00 0.53 C ATOM 0 HA PRO A 12 3.110 -4.507 -5.260 1.00 0.49 H new ATOM 0 HB2 PRO A 12 0.892 -2.714 -4.255 1.00 0.62 H new ATOM 0 HB3 PRO A 12 1.022 -3.497 -5.818 1.00 0.62 H new ATOM 0 HG2 PRO A 12 -0.706 -4.387 -3.980 1.00 0.65 H new ATOM 0 HG3 PRO A 12 0.124 -5.503 -5.045 1.00 0.65 H new ATOM 0 HD2 PRO A 12 0.658 -4.904 -2.150 1.00 0.53 H new ATOM 0 HD3 PRO A 12 0.797 -6.427 -3.006 1.00 0.53 H new ATOM 166 N CYS A 13 3.128 -2.387 -2.773 1.00 0.36 N ATOM 167 CA CYS A 13 3.857 -1.235 -2.279 1.00 0.37 C ATOM 168 C CYS A 13 5.294 -1.596 -1.949 1.00 0.31 C ATOM 169 O CYS A 13 6.189 -0.756 -2.018 1.00 0.39 O ATOM 170 CB CYS A 13 3.140 -0.660 -1.079 1.00 0.44 C ATOM 171 SG CYS A 13 1.561 0.124 -1.512 1.00 1.49 S ATOM 0 H CYS A 13 2.425 -2.756 -2.132 1.00 0.36 H new ATOM 0 HA CYS A 13 3.892 -0.476 -3.060 1.00 0.37 H new ATOM 0 HB2 CYS A 13 2.959 -1.454 -0.354 1.00 0.44 H new ATOM 0 HB3 CYS A 13 3.784 0.074 -0.594 1.00 0.44 H new ATOM 176 N ARG A 14 5.516 -2.847 -1.601 1.00 0.25 N ATOM 177 CA ARG A 14 6.871 -3.345 -1.429 1.00 0.29 C ATOM 178 C ARG A 14 7.580 -3.411 -2.782 1.00 0.35 C ATOM 179 O ARG A 14 8.801 -3.343 -2.861 1.00 0.44 O ATOM 180 CB ARG A 14 6.841 -4.708 -0.723 1.00 0.36 C ATOM 181 CG ARG A 14 8.203 -5.288 -0.367 1.00 0.53 C ATOM 182 CD ARG A 14 8.772 -6.135 -1.493 1.00 0.98 C ATOM 183 NE ARG A 14 7.862 -7.219 -1.867 1.00 1.37 N ATOM 184 CZ ARG A 14 7.994 -7.960 -2.964 1.00 2.12 C ATOM 185 NH1 ARG A 14 8.998 -7.736 -3.800 1.00 2.66 N ATOM 186 NH2 ARG A 14 7.111 -8.911 -3.235 1.00 2.88 N ATOM 0 H ARG A 14 4.783 -3.536 -1.432 1.00 0.25 H new ATOM 0 HA ARG A 14 7.438 -2.661 -0.797 1.00 0.29 H new ATOM 0 HB2 ARG A 14 6.255 -4.612 0.191 1.00 0.36 H new ATOM 0 HB3 ARG A 14 6.318 -5.419 -1.363 1.00 0.36 H new ATOM 0 HG2 ARG A 14 8.894 -4.477 -0.139 1.00 0.53 H new ATOM 0 HG3 ARG A 14 8.115 -5.895 0.534 1.00 0.53 H new ATOM 0 HD2 ARG A 14 8.964 -5.505 -2.361 1.00 0.98 H new ATOM 0 HD3 ARG A 14 9.730 -6.554 -1.185 1.00 0.98 H new ATOM 0 HE ARG A 14 7.077 -7.419 -1.247 1.00 1.37 H new ATOM 0 HH11 ARG A 14 9.670 -6.995 -3.603 1.00 2.66 H new ATOM 0 HH12 ARG A 14 9.098 -8.305 -4.641 1.00 2.66 H new ATOM 0 HH21 ARG A 14 6.328 -9.076 -2.602 1.00 2.88 H new ATOM 0 HH22 ARG A 14 7.214 -9.478 -4.077 1.00 2.88 H new ATOM 200 N LYS A 15 6.805 -3.530 -3.849 1.00 0.38 N ATOM 201 CA LYS A 15 7.344 -3.435 -5.197 1.00 0.49 C ATOM 202 C LYS A 15 7.498 -1.964 -5.594 1.00 0.55 C ATOM 203 O LYS A 15 8.502 -1.564 -6.176 1.00 0.65 O ATOM 204 CB LYS A 15 6.406 -4.139 -6.177 1.00 0.59 C ATOM 205 CG LYS A 15 6.935 -4.202 -7.600 1.00 1.29 C ATOM 206 CD LYS A 15 8.110 -5.154 -7.718 1.00 1.63 C ATOM 207 CE LYS A 15 7.738 -6.548 -7.238 1.00 2.43 C ATOM 208 NZ LYS A 15 8.833 -7.521 -7.450 1.00 3.13 N ATOM 0 H LYS A 15 5.799 -3.693 -3.807 1.00 0.38 H new ATOM 0 HA LYS A 15 8.322 -3.916 -5.226 1.00 0.49 H new ATOM 0 HB2 LYS A 15 6.222 -5.153 -5.823 1.00 0.59 H new ATOM 0 HB3 LYS A 15 5.446 -3.623 -6.180 1.00 0.59 H new ATOM 0 HG2 LYS A 15 6.138 -4.522 -8.271 1.00 1.29 H new ATOM 0 HG3 LYS A 15 7.240 -3.206 -7.920 1.00 1.29 H new ATOM 0 HD2 LYS A 15 8.441 -5.200 -8.755 1.00 1.63 H new ATOM 0 HD3 LYS A 15 8.948 -4.776 -7.132 1.00 1.63 H new ATOM 0 HE2 LYS A 15 7.487 -6.511 -6.178 1.00 2.43 H new ATOM 0 HE3 LYS A 15 6.846 -6.886 -7.765 1.00 2.43 H new ATOM 0 HZ1 LYS A 15 8.536 -8.457 -7.109 1.00 3.13 H new ATOM 0 HZ2 LYS A 15 9.056 -7.577 -8.464 1.00 3.13 H new ATOM 0 HZ3 LYS A 15 9.677 -7.213 -6.926 1.00 3.13 H new ATOM 222 N GLU A 16 6.489 -1.181 -5.232 1.00 0.55 N ATOM 223 CA GLU A 16 6.372 0.208 -5.607 1.00 0.69 C ATOM 224 C GLU A 16 7.429 1.060 -4.934 1.00 0.69 C ATOM 225 O GLU A 16 8.223 1.734 -5.587 1.00 0.82 O ATOM 226 CB GLU A 16 5.001 0.688 -5.164 1.00 0.78 C ATOM 227 CG GLU A 16 4.100 1.160 -6.293 1.00 1.06 C ATOM 228 CD GLU A 16 3.869 0.098 -7.348 1.00 1.90 C ATOM 229 OE1 GLU A 16 2.898 -0.673 -7.223 1.00 2.59 O ATOM 230 OE2 GLU A 16 4.644 0.052 -8.323 1.00 2.52 O ATOM 0 H GLU A 16 5.715 -1.510 -4.655 1.00 0.55 H new ATOM 0 HA GLU A 16 6.506 0.299 -6.685 1.00 0.69 H new ATOM 0 HB2 GLU A 16 4.501 -0.122 -4.633 1.00 0.78 H new ATOM 0 HB3 GLU A 16 5.129 1.504 -4.453 1.00 0.78 H new ATOM 0 HG2 GLU A 16 3.140 1.469 -5.880 1.00 1.06 H new ATOM 0 HG3 GLU A 16 4.543 2.039 -6.761 1.00 1.06 H new ATOM 237 N THR A 17 7.424 1.023 -3.619 1.00 0.61 N ATOM 238 CA THR A 17 8.308 1.865 -2.830 1.00 0.70 C ATOM 239 C THR A 17 9.464 1.037 -2.308 1.00 0.60 C ATOM 240 O THR A 17 10.574 1.529 -2.118 1.00 0.74 O ATOM 241 CB THR A 17 7.549 2.507 -1.650 1.00 0.83 C ATOM 242 OG1 THR A 17 6.376 3.165 -2.137 1.00 1.42 O ATOM 243 CG2 THR A 17 8.420 3.508 -0.910 1.00 1.43 C ATOM 0 H THR A 17 6.816 0.417 -3.068 1.00 0.61 H new ATOM 0 HA THR A 17 8.687 2.664 -3.468 1.00 0.70 H new ATOM 0 HB THR A 17 7.273 1.715 -0.954 1.00 0.83 H new ATOM 0 HG1 THR A 17 5.893 3.571 -1.387 1.00 1.42 H new ATOM 0 HG21 THR A 17 7.855 3.942 -0.085 1.00 1.43 H new ATOM 0 HG22 THR A 17 9.303 3.003 -0.519 1.00 1.43 H new ATOM 0 HG23 THR A 17 8.727 4.299 -1.594 1.00 1.43 H new ATOM 251 N GLY A 18 9.189 -0.228 -2.112 1.00 0.47 N ATOM 252 CA GLY A 18 10.176 -1.133 -1.594 1.00 0.48 C ATOM 253 C GLY A 18 9.916 -1.465 -0.145 1.00 0.49 C ATOM 254 O GLY A 18 10.575 -2.323 0.436 1.00 0.69 O ATOM 0 H GLY A 18 8.283 -0.654 -2.306 1.00 0.47 H new ATOM 0 HA2 GLY A 18 10.176 -2.050 -2.184 1.00 0.48 H new ATOM 0 HA3 GLY A 18 11.166 -0.689 -1.695 1.00 0.48 H new ATOM 258 N CYS A 19 8.936 -0.785 0.417 1.00 0.44 N ATOM 259 CA CYS A 19 8.542 -0.990 1.790 1.00 0.51 C ATOM 260 C CYS A 19 7.185 -1.678 1.834 1.00 0.38 C ATOM 261 O CYS A 19 6.242 -1.229 1.182 1.00 0.33 O ATOM 262 CB CYS A 19 8.469 0.356 2.493 1.00 0.69 C ATOM 263 SG CYS A 19 9.987 1.334 2.380 1.00 1.17 S ATOM 0 H CYS A 19 8.391 -0.074 -0.070 1.00 0.44 H new ATOM 0 HA CYS A 19 9.273 -1.621 2.295 1.00 0.51 H new ATOM 0 HB2 CYS A 19 7.647 0.931 2.068 1.00 0.69 H new ATOM 0 HB3 CYS A 19 8.233 0.192 3.544 1.00 0.69 H new ATOM 0 HG CYS A 19 9.824 2.461 3.006 1.00 1.17 H new ATOM 269 N PRO A 20 7.060 -2.773 2.597 1.00 0.39 N ATOM 270 CA PRO A 20 5.809 -3.533 2.696 1.00 0.35 C ATOM 271 C PRO A 20 4.778 -2.853 3.596 1.00 0.29 C ATOM 272 O PRO A 20 4.099 -3.507 4.389 1.00 0.37 O ATOM 273 CB PRO A 20 6.259 -4.860 3.305 1.00 0.48 C ATOM 274 CG PRO A 20 7.450 -4.511 4.124 1.00 0.55 C ATOM 275 CD PRO A 20 8.131 -3.366 3.418 1.00 0.53 C ATOM 0 HA PRO A 20 5.313 -3.632 1.730 1.00 0.35 H new ATOM 0 HB2 PRO A 20 5.473 -5.302 3.917 1.00 0.48 H new ATOM 0 HB3 PRO A 20 6.508 -5.587 2.532 1.00 0.48 H new ATOM 0 HG2 PRO A 20 7.157 -4.225 5.134 1.00 0.55 H new ATOM 0 HG3 PRO A 20 8.121 -5.365 4.217 1.00 0.55 H new ATOM 0 HD2 PRO A 20 8.538 -2.645 4.126 1.00 0.53 H new ATOM 0 HD3 PRO A 20 8.962 -3.712 2.803 1.00 0.53 H new ATOM 283 N TYR A 21 4.673 -1.538 3.474 1.00 0.26 N ATOM 284 CA TYR A 21 3.748 -0.765 4.262 1.00 0.27 C ATOM 285 C TYR A 21 2.891 0.094 3.357 1.00 0.37 C ATOM 286 O TYR A 21 3.217 0.298 2.182 1.00 0.60 O ATOM 287 CB TYR A 21 4.497 0.128 5.232 1.00 0.44 C ATOM 288 CG TYR A 21 5.677 -0.516 5.915 1.00 0.49 C ATOM 289 CD1 TYR A 21 5.478 -1.485 6.886 1.00 0.96 C ATOM 290 CD2 TYR A 21 6.984 -0.167 5.594 1.00 0.60 C ATOM 291 CE1 TYR A 21 6.543 -2.095 7.515 1.00 1.32 C ATOM 292 CE2 TYR A 21 8.057 -0.771 6.223 1.00 0.78 C ATOM 293 CZ TYR A 21 7.864 -1.694 7.160 1.00 1.14 C ATOM 294 OH TYR A 21 8.888 -2.351 7.809 1.00 1.51 O ATOM 0 H TYR A 21 5.231 -0.985 2.823 1.00 0.26 H new ATOM 0 HA TYR A 21 3.115 -1.453 4.823 1.00 0.27 H new ATOM 0 HB2 TYR A 21 4.845 1.010 4.695 1.00 0.44 H new ATOM 0 HB3 TYR A 21 3.800 0.474 5.995 1.00 0.44 H new ATOM 0 HD1 TYR A 21 4.471 -1.767 7.155 1.00 0.96 H new ATOM 0 HD2 TYR A 21 7.164 0.587 4.842 1.00 0.60 H new ATOM 0 HE1 TYR A 21 6.380 -2.860 8.260 1.00 1.32 H new ATOM 0 HE2 TYR A 21 9.063 -0.490 5.950 1.00 0.78 H new ATOM 0 HH TYR A 21 9.749 -2.005 7.495 1.00 1.51 H new ATOM 304 N GLY A 22 1.826 0.632 3.914 1.00 0.39 N ATOM 305 CA GLY A 22 0.940 1.477 3.158 1.00 0.50 C ATOM 306 C GLY A 22 -0.387 1.657 3.846 1.00 0.45 C ATOM 307 O GLY A 22 -0.654 1.028 4.867 1.00 0.57 O ATOM 0 H GLY A 22 1.557 0.496 4.888 1.00 0.39 H new ATOM 0 HA2 GLY A 22 1.407 2.451 3.009 1.00 0.50 H new ATOM 0 HA3 GLY A 22 0.781 1.045 2.170 1.00 0.50 H new ATOM 311 N LYS A 23 -1.215 2.527 3.297 1.00 0.42 N ATOM 312 CA LYS A 23 -2.544 2.768 3.820 1.00 0.42 C ATOM 313 C LYS A 23 -3.490 2.971 2.653 1.00 0.40 C ATOM 314 O LYS A 23 -3.144 3.620 1.678 1.00 0.54 O ATOM 315 CB LYS A 23 -2.562 4.000 4.704 1.00 0.52 C ATOM 316 CG LYS A 23 -3.591 3.940 5.814 1.00 0.71 C ATOM 317 CD LYS A 23 -3.457 5.107 6.783 1.00 1.57 C ATOM 318 CE LYS A 23 -2.188 5.017 7.630 1.00 2.04 C ATOM 319 NZ LYS A 23 -0.964 5.442 6.896 1.00 2.59 N ATOM 0 H LYS A 23 -0.983 3.086 2.476 1.00 0.42 H new ATOM 0 HA LYS A 23 -2.853 1.913 4.421 1.00 0.42 H new ATOM 0 HB2 LYS A 23 -1.574 4.135 5.144 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -2.758 4.876 4.086 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -4.591 3.942 5.381 1.00 0.71 H new ATOM 0 HG3 LYS A 23 -3.481 3.002 6.359 1.00 0.71 H new ATOM 0 HD2 LYS A 23 -3.451 6.042 6.223 1.00 1.57 H new ATOM 0 HD3 LYS A 23 -4.327 5.133 7.439 1.00 1.57 H new ATOM 0 HE2 LYS A 23 -2.306 5.638 8.518 1.00 2.04 H new ATOM 0 HE3 LYS A 23 -2.060 3.991 7.974 1.00 2.04 H new ATOM 0 HZ1 LYS A 23 -0.381 4.608 6.682 1.00 2.59 H new ATOM 0 HZ2 LYS A 23 -1.237 5.911 6.009 1.00 2.59 H new ATOM 0 HZ3 LYS A 23 -0.419 6.104 7.484 1.00 2.59 H new ATOM 333 N CYS A 24 -4.684 2.456 2.764 1.00 0.38 N ATOM 334 CA CYS A 24 -5.579 2.414 1.621 1.00 0.35 C ATOM 335 C CYS A 24 -6.628 3.515 1.710 1.00 0.36 C ATOM 336 O CYS A 24 -7.046 3.893 2.808 1.00 0.53 O ATOM 337 CB CYS A 24 -6.260 1.049 1.544 1.00 0.51 C ATOM 338 SG CYS A 24 -6.679 0.493 -0.134 1.00 0.57 S ATOM 0 H CYS A 24 -5.065 2.060 3.623 1.00 0.38 H new ATOM 0 HA CYS A 24 -4.990 2.575 0.718 1.00 0.35 H new ATOM 0 HB2 CYS A 24 -5.607 0.307 2.004 1.00 0.51 H new ATOM 0 HB3 CYS A 24 -7.173 1.081 2.138 1.00 0.51 H new ATOM 343 N MET A 25 -7.029 4.040 0.560 1.00 0.36 N ATOM 344 CA MET A 25 -8.083 5.032 0.499 1.00 0.50 C ATOM 345 C MET A 25 -9.343 4.384 -0.010 1.00 0.69 C ATOM 346 O MET A 25 -9.360 3.174 -0.251 1.00 0.93 O ATOM 347 CB MET A 25 -7.683 6.196 -0.398 1.00 0.68 C ATOM 348 CG MET A 25 -7.425 7.494 0.343 1.00 1.00 C ATOM 349 SD MET A 25 -6.097 7.347 1.556 1.00 2.05 S ATOM 350 CE MET A 25 -6.030 9.032 2.164 1.00 2.34 C ATOM 0 H MET A 25 -6.634 3.790 -0.347 1.00 0.36 H new ATOM 0 HA MET A 25 -8.256 5.429 1.499 1.00 0.50 H new ATOM 0 HB2 MET A 25 -6.784 5.922 -0.951 1.00 0.68 H new ATOM 0 HB3 MET A 25 -8.471 6.361 -1.133 1.00 0.68 H new ATOM 0 HG2 MET A 25 -7.172 8.274 -0.375 1.00 1.00 H new ATOM 0 HG3 MET A 25 -8.339 7.809 0.847 1.00 1.00 H new ATOM 0 HE1 MET A 25 -5.255 9.113 2.926 1.00 2.34 H new ATOM 0 HE2 MET A 25 -5.801 9.707 1.340 1.00 2.34 H new ATOM 0 HE3 MET A 25 -6.994 9.301 2.597 1.00 2.34 H new ATOM 360 N ASN A 26 -10.369 5.204 -0.185 1.00 0.73 N ATOM 361 CA ASN A 26 -11.711 4.756 -0.584 1.00 0.98 C ATOM 362 C ASN A 26 -11.686 3.585 -1.554 1.00 0.94 C ATOM 363 O ASN A 26 -12.416 2.610 -1.376 1.00 1.33 O ATOM 364 CB ASN A 26 -12.508 5.910 -1.193 1.00 1.24 C ATOM 365 CG ASN A 26 -12.794 7.023 -0.202 1.00 1.98 C ATOM 366 OD1 ASN A 26 -12.012 7.269 0.713 1.00 2.63 O ATOM 367 ND2 ASN A 26 -13.908 7.706 -0.385 1.00 2.59 N ATOM 0 H ASN A 26 -10.300 6.213 -0.054 1.00 0.73 H new ATOM 0 HA ASN A 26 -12.198 4.411 0.328 1.00 0.98 H new ATOM 0 HB2 ASN A 26 -11.956 6.318 -2.040 1.00 1.24 H new ATOM 0 HB3 ASN A 26 -13.451 5.527 -1.582 1.00 1.24 H new ATOM 0 HD21 ASN A 26 -14.147 8.471 0.246 1.00 2.59 H new ATOM 0 HD22 ASN A 26 -14.530 7.469 -1.158 1.00 2.59 H new ATOM 374 N ARG A 27 -10.855 3.676 -2.574 1.00 0.67 N ATOM 375 CA ARG A 27 -10.696 2.572 -3.503 1.00 0.69 C ATOM 376 C ARG A 27 -9.226 2.348 -3.837 1.00 0.73 C ATOM 377 O ARG A 27 -8.877 1.372 -4.503 1.00 0.99 O ATOM 378 CB ARG A 27 -11.498 2.841 -4.782 1.00 0.81 C ATOM 379 CG ARG A 27 -11.563 1.661 -5.748 1.00 1.34 C ATOM 380 CD ARG A 27 -12.415 0.515 -5.211 1.00 1.23 C ATOM 381 NE ARG A 27 -11.818 -0.136 -4.044 1.00 1.00 N ATOM 382 CZ ARG A 27 -12.526 -0.750 -3.092 1.00 1.31 C ATOM 383 NH1 ARG A 27 -13.851 -0.781 -3.168 1.00 2.08 N ATOM 384 NH2 ARG A 27 -11.915 -1.327 -2.068 1.00 1.65 N ATOM 0 H ARG A 27 -10.283 4.495 -2.780 1.00 0.67 H new ATOM 0 HA ARG A 27 -11.077 1.667 -3.029 1.00 0.69 H new ATOM 0 HB2 ARG A 27 -12.514 3.125 -4.506 1.00 0.81 H new ATOM 0 HB3 ARG A 27 -11.058 3.694 -5.299 1.00 0.81 H new ATOM 0 HG2 ARG A 27 -11.971 1.997 -6.701 1.00 1.34 H new ATOM 0 HG3 ARG A 27 -10.554 1.299 -5.943 1.00 1.34 H new ATOM 0 HD2 ARG A 27 -13.401 0.895 -4.945 1.00 1.23 H new ATOM 0 HD3 ARG A 27 -12.560 -0.224 -5.999 1.00 1.23 H new ATOM 0 HE ARG A 27 -10.802 -0.120 -3.952 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -14.327 -0.336 -3.953 1.00 2.08 H new ATOM 0 HH12 ARG A 27 -14.393 -1.250 -2.442 1.00 2.08 H new ATOM 0 HH21 ARG A 27 -10.897 -1.304 -2.003 1.00 1.65 H new ATOM 0 HH22 ARG A 27 -12.462 -1.794 -1.345 1.00 1.65 H new ATOM 398 N LYS A 28 -8.347 3.213 -3.343 1.00 0.61 N ATOM 399 CA LYS A 28 -6.963 3.189 -3.791 1.00 0.68 C ATOM 400 C LYS A 28 -6.005 3.300 -2.630 1.00 0.63 C ATOM 401 O LYS A 28 -6.090 4.217 -1.831 1.00 1.05 O ATOM 402 CB LYS A 28 -6.663 4.330 -4.744 1.00 0.84 C ATOM 403 CG LYS A 28 -7.778 4.662 -5.720 1.00 1.18 C ATOM 404 CD LYS A 28 -7.351 5.754 -6.686 1.00 1.79 C ATOM 405 CE LYS A 28 -6.979 7.044 -5.963 1.00 1.94 C ATOM 406 NZ LYS A 28 -8.150 7.669 -5.294 1.00 1.65 N ATOM 0 H LYS A 28 -8.563 3.926 -2.646 1.00 0.61 H new ATOM 0 HA LYS A 28 -6.828 2.234 -4.300 1.00 0.68 H new ATOM 0 HB2 LYS A 28 -6.435 5.221 -4.159 1.00 0.84 H new ATOM 0 HB3 LYS A 28 -5.766 4.083 -5.311 1.00 0.84 H new ATOM 0 HG2 LYS A 28 -8.056 3.767 -6.277 1.00 1.18 H new ATOM 0 HG3 LYS A 28 -8.663 4.984 -5.171 1.00 1.18 H new ATOM 0 HD2 LYS A 28 -6.499 5.408 -7.271 1.00 1.79 H new ATOM 0 HD3 LYS A 28 -8.160 5.953 -7.389 1.00 1.79 H new ATOM 0 HE2 LYS A 28 -6.208 6.834 -5.221 1.00 1.94 H new ATOM 0 HE3 LYS A 28 -6.551 7.748 -6.677 1.00 1.94 H new ATOM 0 HZ1 LYS A 28 -7.874 8.592 -4.902 1.00 1.65 H new ATOM 0 HZ2 LYS A 28 -8.915 7.801 -5.986 1.00 1.65 H new ATOM 0 HZ3 LYS A 28 -8.481 7.052 -4.525 1.00 1.65 H new ATOM 420 N CYS A 29 -5.081 2.388 -2.575 1.00 0.58 N ATOM 421 CA CYS A 29 -4.083 2.362 -1.528 1.00 0.56 C ATOM 422 C CYS A 29 -2.936 3.293 -1.860 1.00 0.50 C ATOM 423 O CYS A 29 -2.606 3.512 -3.026 1.00 0.56 O ATOM 424 CB CYS A 29 -3.562 0.937 -1.333 1.00 0.83 C ATOM 425 SG CYS A 29 -2.182 0.769 -0.155 1.00 1.23 S ATOM 0 H CYS A 29 -4.991 1.633 -3.255 1.00 0.58 H new ATOM 0 HA CYS A 29 -4.547 2.701 -0.602 1.00 0.56 H new ATOM 0 HB2 CYS A 29 -4.386 0.309 -0.994 1.00 0.83 H new ATOM 0 HB3 CYS A 29 -3.242 0.549 -2.300 1.00 0.83 H new ATOM 430 N LYS A 30 -2.362 3.852 -0.827 1.00 0.51 N ATOM 431 CA LYS A 30 -1.150 4.634 -0.950 1.00 0.56 C ATOM 432 C LYS A 30 -0.105 4.095 -0.002 1.00 0.62 C ATOM 433 O LYS A 30 -0.347 3.918 1.184 1.00 0.90 O ATOM 434 CB LYS A 30 -1.392 6.097 -0.658 1.00 0.66 C ATOM 435 CG LYS A 30 -0.274 7.009 -1.140 1.00 0.79 C ATOM 436 CD LYS A 30 -0.590 8.482 -0.906 1.00 1.31 C ATOM 437 CE LYS A 30 -0.892 8.777 0.545 1.00 1.99 C ATOM 438 NZ LYS A 30 -2.352 8.875 0.803 1.00 2.72 N ATOM 0 H LYS A 30 -2.718 3.781 0.126 1.00 0.51 H new ATOM 0 HA LYS A 30 -0.803 4.553 -1.980 1.00 0.56 H new ATOM 0 HB2 LYS A 30 -2.327 6.403 -1.128 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -1.518 6.228 0.417 1.00 0.66 H new ATOM 0 HG2 LYS A 30 0.651 6.751 -0.624 1.00 0.79 H new ATOM 0 HG3 LYS A 30 -0.103 6.840 -2.203 1.00 0.79 H new ATOM 0 HD2 LYS A 30 0.255 9.089 -1.230 1.00 1.31 H new ATOM 0 HD3 LYS A 30 -1.444 8.771 -1.519 1.00 1.31 H new ATOM 0 HE2 LYS A 30 -0.466 7.993 1.170 1.00 1.99 H new ATOM 0 HE3 LYS A 30 -0.410 9.711 0.833 1.00 1.99 H new ATOM 0 HZ1 LYS A 30 -2.542 8.672 1.805 1.00 2.72 H new ATOM 0 HZ2 LYS A 30 -2.681 9.835 0.576 1.00 2.72 H new ATOM 0 HZ3 LYS A 30 -2.857 8.187 0.208 1.00 2.72 H new ATOM 452 N CYS A 31 1.046 3.863 -0.539 1.00 0.48 N ATOM 453 CA CYS A 31 2.106 3.190 0.149 1.00 0.49 C ATOM 454 C CYS A 31 2.840 4.133 1.084 1.00 0.56 C ATOM 455 O CYS A 31 2.636 5.349 1.032 1.00 0.69 O ATOM 456 CB CYS A 31 3.045 2.643 -0.899 1.00 0.62 C ATOM 457 SG CYS A 31 2.167 1.885 -2.299 1.00 1.39 S ATOM 0 H CYS A 31 1.285 4.141 -1.491 1.00 0.48 H new ATOM 0 HA CYS A 31 1.703 2.386 0.765 1.00 0.49 H new ATOM 0 HB2 CYS A 31 3.681 3.448 -1.267 1.00 0.62 H new ATOM 0 HB3 CYS A 31 3.701 1.902 -0.442 1.00 0.62 H new ATOM 462 N ASN A 32 3.673 3.566 1.956 1.00 0.64 N ATOM 463 CA ASN A 32 4.520 4.362 2.843 1.00 0.87 C ATOM 464 C ASN A 32 5.593 5.099 2.043 1.00 1.12 C ATOM 465 O ASN A 32 6.777 4.755 2.086 1.00 1.42 O ATOM 466 CB ASN A 32 5.182 3.477 3.904 1.00 1.14 C ATOM 467 CG ASN A 32 5.790 4.291 5.030 1.00 1.58 C ATOM 468 OD1 ASN A 32 5.255 5.334 5.413 1.00 2.12 O ATOM 469 ND2 ASN A 32 6.909 3.836 5.564 1.00 1.83 N ATOM 0 H ASN A 32 3.779 2.558 2.067 1.00 0.64 H new ATOM 0 HA ASN A 32 3.885 5.093 3.343 1.00 0.87 H new ATOM 0 HB2 ASN A 32 4.443 2.789 4.314 1.00 1.14 H new ATOM 0 HB3 ASN A 32 5.958 2.870 3.436 1.00 1.14 H new ATOM 0 HD21 ASN A 32 7.360 4.352 6.320 1.00 1.83 H new ATOM 0 HD22 ASN A 32 7.322 2.969 5.221 1.00 1.83 H new