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 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -157:sc= -0.125 (180deg=-0.211!) USER MOD Single : A 17 THR OG1 : rot -5:sc= 0.9 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 28 LYS NZ :NH3+ -112:sc= 1.26 (180deg=0.0246) USER MOD Single : A 30 LYS NZ :NH3+ 154:sc= -0.458 (180deg=-1.51!) USER MOD Single : A 32 ASN : amide:sc= -0.0057 K(o=-0.0057,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 -6.554 -2.362 -4.371 1.00 0.70 N ATOM 25 CA CYS A 3 -6.457 -2.616 -2.942 1.00 0.56 C ATOM 26 C CYS A 3 -7.804 -2.573 -2.243 1.00 0.61 C ATOM 27 O CYS A 3 -8.777 -1.983 -2.721 1.00 0.78 O ATOM 28 CB CYS A 3 -5.494 -1.624 -2.290 1.00 0.61 C ATOM 29 SG CYS A 3 -5.504 -1.606 -0.479 1.00 1.11 S ATOM 0 HA CYS A 3 -6.072 -3.629 -2.829 1.00 0.56 H new ATOM 0 HB2 CYS A 3 -4.483 -1.850 -2.628 1.00 0.61 H new ATOM 0 HB3 CYS A 3 -5.734 -0.623 -2.648 1.00 0.61 H new ATOM 34 N ARG A 4 -7.822 -3.236 -1.106 1.00 0.59 N ATOM 35 CA ARG A 4 -8.986 -3.307 -0.239 1.00 0.69 C ATOM 36 C ARG A 4 -8.627 -2.828 1.153 1.00 0.61 C ATOM 37 O ARG A 4 -9.467 -2.321 1.895 1.00 0.77 O ATOM 38 CB ARG A 4 -9.477 -4.744 -0.168 1.00 0.84 C ATOM 39 CG ARG A 4 -10.849 -4.892 0.457 1.00 1.19 C ATOM 40 CD ARG A 4 -11.271 -6.351 0.551 1.00 1.97 C ATOM 41 NE ARG A 4 -10.290 -7.173 1.264 1.00 2.75 N ATOM 42 CZ ARG A 4 -10.284 -7.365 2.581 1.00 3.73 C ATOM 43 NH1 ARG A 4 -11.219 -6.823 3.350 1.00 4.13 N ATOM 44 NH2 ARG A 4 -9.339 -8.124 3.131 1.00 4.64 N ATOM 0 H ARG A 4 -7.016 -3.750 -0.750 1.00 0.59 H new ATOM 0 HA ARG A 4 -9.772 -2.669 -0.644 1.00 0.69 H new ATOM 0 HB2 ARG A 4 -9.500 -5.160 -1.175 1.00 0.84 H new ATOM 0 HB3 ARG A 4 -8.762 -5.334 0.405 1.00 0.84 H new ATOM 0 HG2 ARG A 4 -10.845 -4.450 1.453 1.00 1.19 H new ATOM 0 HG3 ARG A 4 -11.579 -4.339 -0.134 1.00 1.19 H new ATOM 0 HD2 ARG A 4 -12.233 -6.416 1.060 1.00 1.97 H new ATOM 0 HD3 ARG A 4 -11.414 -6.750 -0.453 1.00 1.97 H new ATOM 0 HE ARG A 4 -9.562 -7.629 0.714 1.00 2.75 H new ATOM 0 HH11 ARG A 4 -11.954 -6.251 2.933 1.00 4.13 H new ATOM 0 HH12 ARG A 4 -11.203 -6.978 4.358 1.00 4.13 H new ATOM 0 HH21 ARG A 4 -8.625 -8.555 2.544 1.00 4.64 H new ATOM 0 HH22 ARG A 4 -9.329 -8.275 4.140 1.00 4.64 H new ATOM 58 N THR A 5 -7.361 -2.998 1.485 1.00 0.46 N ATOM 59 CA THR A 5 -6.839 -2.682 2.809 1.00 0.40 C ATOM 60 C THR A 5 -5.316 -2.544 2.760 1.00 0.34 C ATOM 61 O THR A 5 -4.698 -3.045 1.831 1.00 0.41 O ATOM 62 CB THR A 5 -7.219 -3.766 3.843 1.00 0.40 C ATOM 63 OG1 THR A 5 -7.367 -5.034 3.191 1.00 0.49 O ATOM 64 CG2 THR A 5 -8.500 -3.412 4.586 1.00 0.65 C ATOM 0 H THR A 5 -6.658 -3.362 0.842 1.00 0.46 H new ATOM 0 HA THR A 5 -7.286 -1.737 3.118 1.00 0.40 H new ATOM 0 HB THR A 5 -6.414 -3.823 4.576 1.00 0.40 H new ATOM 0 HG1 THR A 5 -7.606 -5.716 3.853 1.00 0.49 H new ATOM 0 HG21 THR A 5 -8.734 -4.198 5.304 1.00 0.65 H new ATOM 0 HG22 THR A 5 -8.366 -2.468 5.113 1.00 0.65 H new ATOM 0 HG23 THR A 5 -9.319 -3.316 3.873 1.00 0.65 H new ATOM 72 N PRO A 6 -4.684 -1.881 3.737 1.00 0.42 N ATOM 73 CA PRO A 6 -3.237 -1.641 3.732 1.00 0.54 C ATOM 74 C PRO A 6 -2.436 -2.930 3.545 1.00 0.54 C ATOM 75 O PRO A 6 -1.473 -2.973 2.782 1.00 0.67 O ATOM 76 CB PRO A 6 -2.980 -1.030 5.110 1.00 0.64 C ATOM 77 CG PRO A 6 -4.281 -0.435 5.503 1.00 0.74 C ATOM 78 CD PRO A 6 -5.317 -1.349 4.941 1.00 0.50 C ATOM 0 HA PRO A 6 -2.926 -1.001 2.907 1.00 0.54 H new ATOM 0 HB2 PRO A 6 -2.658 -1.787 5.825 1.00 0.64 H new ATOM 0 HB3 PRO A 6 -2.195 -0.275 5.069 1.00 0.64 H new ATOM 0 HG2 PRO A 6 -4.368 -0.361 6.587 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -4.389 0.574 5.105 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -5.576 -2.142 5.642 1.00 0.50 H new ATOM 0 HD3 PRO A 6 -6.239 -0.816 4.708 1.00 0.50 H new ATOM 86 N LYS A 7 -2.864 -3.986 4.222 1.00 0.50 N ATOM 87 CA LYS A 7 -2.225 -5.288 4.092 1.00 0.64 C ATOM 88 C LYS A 7 -2.414 -5.875 2.694 1.00 0.56 C ATOM 89 O LYS A 7 -1.707 -6.806 2.307 1.00 0.65 O ATOM 90 CB LYS A 7 -2.762 -6.259 5.144 1.00 0.84 C ATOM 91 CG LYS A 7 -2.244 -5.983 6.541 1.00 1.56 C ATOM 92 CD LYS A 7 -0.741 -6.180 6.619 1.00 1.95 C ATOM 93 CE LYS A 7 -0.194 -5.814 7.989 1.00 2.39 C ATOM 94 NZ LYS A 7 1.248 -6.118 8.099 1.00 3.13 N ATOM 0 H LYS A 7 -3.653 -3.967 4.868 1.00 0.50 H new ATOM 0 HA LYS A 7 -1.157 -5.142 4.253 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -3.851 -6.208 5.152 1.00 0.84 H new ATOM 0 HB3 LYS A 7 -2.493 -7.276 4.859 1.00 0.84 H new ATOM 0 HG2 LYS A 7 -2.495 -4.962 6.829 1.00 1.56 H new ATOM 0 HG3 LYS A 7 -2.737 -6.646 7.252 1.00 1.56 H new ATOM 0 HD2 LYS A 7 -0.499 -7.219 6.397 1.00 1.95 H new ATOM 0 HD3 LYS A 7 -0.254 -5.569 5.858 1.00 1.95 H new ATOM 0 HE2 LYS A 7 -0.358 -4.752 8.175 1.00 2.39 H new ATOM 0 HE3 LYS A 7 -0.741 -6.360 8.757 1.00 2.39 H new ATOM 0 HZ1 LYS A 7 1.587 -5.855 9.047 1.00 3.13 H new ATOM 0 HZ2 LYS A 7 1.401 -7.135 7.946 1.00 3.13 H new ATOM 0 HZ3 LYS A 7 1.772 -5.577 7.382 1.00 3.13 H new ATOM 108 N ASP A 8 -3.349 -5.324 1.920 1.00 0.46 N ATOM 109 CA ASP A 8 -3.578 -5.826 0.570 1.00 0.49 C ATOM 110 C ASP A 8 -2.556 -5.240 -0.378 1.00 0.46 C ATOM 111 O ASP A 8 -2.030 -5.934 -1.248 1.00 0.56 O ATOM 112 CB ASP A 8 -4.996 -5.504 0.092 1.00 0.55 C ATOM 113 CG ASP A 8 -5.217 -5.892 -1.350 1.00 0.71 C ATOM 114 OD1 ASP A 8 -5.543 -7.065 -1.617 1.00 1.12 O ATOM 115 OD2 ASP A 8 -5.080 -5.024 -2.224 1.00 1.29 O ATOM 0 H ASP A 8 -3.948 -4.546 2.199 1.00 0.46 H new ATOM 0 HA ASP A 8 -3.470 -6.911 0.586 1.00 0.49 H new ATOM 0 HB2 ASP A 8 -5.716 -6.027 0.721 1.00 0.55 H new ATOM 0 HB3 ASP A 8 -5.184 -4.437 0.212 1.00 0.55 H new ATOM 120 N CYS A 9 -2.250 -3.974 -0.183 1.00 0.45 N ATOM 121 CA CYS A 9 -1.275 -3.293 -1.018 1.00 0.47 C ATOM 122 C CYS A 9 0.117 -3.418 -0.454 1.00 0.40 C ATOM 123 O CYS A 9 1.056 -2.875 -1.014 1.00 0.41 O ATOM 124 CB CYS A 9 -1.611 -1.815 -1.167 1.00 0.59 C ATOM 125 SG CYS A 9 -2.307 -1.059 0.332 1.00 1.03 S ATOM 0 H CYS A 9 -2.662 -3.393 0.547 1.00 0.45 H new ATOM 0 HA CYS A 9 -1.312 -3.774 -1.995 1.00 0.47 H new ATOM 0 HB2 CYS A 9 -0.707 -1.274 -1.448 1.00 0.59 H new ATOM 0 HB3 CYS A 9 -2.321 -1.695 -1.985 1.00 0.59 H new ATOM 130 N ALA A 10 0.260 -4.136 0.636 1.00 0.43 N ATOM 131 CA ALA A 10 1.565 -4.282 1.253 1.00 0.46 C ATOM 132 C ALA A 10 2.518 -5.035 0.338 1.00 0.40 C ATOM 133 O ALA A 10 3.725 -4.854 0.416 1.00 0.43 O ATOM 134 CB ALA A 10 1.448 -4.972 2.605 1.00 0.59 C ATOM 0 H ALA A 10 -0.499 -4.624 1.112 1.00 0.43 H new ATOM 0 HA ALA A 10 1.976 -3.286 1.416 1.00 0.46 H new ATOM 0 HB1 ALA A 10 2.438 -5.071 3.050 1.00 0.59 H new ATOM 0 HB2 ALA A 10 0.813 -4.379 3.263 1.00 0.59 H new ATOM 0 HB3 ALA A 10 1.009 -5.961 2.472 1.00 0.59 H new ATOM 140 N ASP A 11 1.972 -5.860 -0.536 1.00 0.42 N ATOM 141 CA ASP A 11 2.797 -6.546 -1.516 1.00 0.47 C ATOM 142 C ASP A 11 3.121 -5.616 -2.690 1.00 0.41 C ATOM 143 O ASP A 11 4.291 -5.399 -2.991 1.00 0.42 O ATOM 144 CB ASP A 11 2.133 -7.834 -2.008 1.00 0.64 C ATOM 145 CG ASP A 11 3.026 -8.599 -2.960 1.00 0.79 C ATOM 146 OD1 ASP A 11 4.149 -8.965 -2.566 1.00 0.96 O ATOM 147 OD2 ASP A 11 2.617 -8.834 -4.117 1.00 0.89 O ATOM 0 H ASP A 11 0.975 -6.070 -0.589 1.00 0.42 H new ATOM 0 HA ASP A 11 3.730 -6.826 -1.028 1.00 0.47 H new ATOM 0 HB2 ASP A 11 1.887 -8.465 -1.154 1.00 0.64 H new ATOM 0 HB3 ASP A 11 1.194 -7.592 -2.506 1.00 0.64 H new ATOM 152 N PRO A 12 2.099 -5.062 -3.385 1.00 0.43 N ATOM 153 CA PRO A 12 2.308 -4.049 -4.419 1.00 0.49 C ATOM 154 C PRO A 12 3.182 -2.880 -3.966 1.00 0.41 C ATOM 155 O PRO A 12 4.109 -2.511 -4.671 1.00 0.47 O ATOM 156 CB PRO A 12 0.901 -3.561 -4.785 1.00 0.62 C ATOM 157 CG PRO A 12 -0.027 -4.233 -3.838 1.00 0.65 C ATOM 158 CD PRO A 12 0.682 -5.435 -3.295 1.00 0.53 C ATOM 0 HA PRO A 12 2.847 -4.480 -5.263 1.00 0.49 H new ATOM 0 HB2 PRO A 12 0.829 -2.477 -4.698 1.00 0.62 H new ATOM 0 HB3 PRO A 12 0.656 -3.815 -5.817 1.00 0.62 H new ATOM 0 HG2 PRO A 12 -0.309 -3.556 -3.031 1.00 0.65 H new ATOM 0 HG3 PRO A 12 -0.947 -4.526 -4.344 1.00 0.65 H new ATOM 0 HD2 PRO A 12 0.386 -5.646 -2.267 1.00 0.53 H new ATOM 0 HD3 PRO A 12 0.464 -6.329 -3.879 1.00 0.53 H new ATOM 166 N CYS A 13 2.912 -2.304 -2.799 1.00 0.36 N ATOM 167 CA CYS A 13 3.756 -1.231 -2.287 1.00 0.37 C ATOM 168 C CYS A 13 5.181 -1.720 -2.054 1.00 0.31 C ATOM 169 O CYS A 13 6.141 -0.966 -2.224 1.00 0.39 O ATOM 170 CB CYS A 13 3.160 -0.672 -1.000 1.00 0.44 C ATOM 171 SG CYS A 13 1.732 0.416 -1.260 1.00 1.49 S ATOM 0 H CYS A 13 2.128 -2.557 -2.198 1.00 0.36 H new ATOM 0 HA CYS A 13 3.796 -0.436 -3.031 1.00 0.37 H new ATOM 0 HB2 CYS A 13 2.860 -1.502 -0.360 1.00 0.44 H new ATOM 0 HB3 CYS A 13 3.932 -0.120 -0.464 1.00 0.44 H new ATOM 176 N ARG A 14 5.316 -2.984 -1.694 1.00 0.25 N ATOM 177 CA ARG A 14 6.616 -3.590 -1.484 1.00 0.29 C ATOM 178 C ARG A 14 7.318 -3.853 -2.823 1.00 0.35 C ATOM 179 O ARG A 14 8.514 -4.139 -2.871 1.00 0.44 O ATOM 180 CB ARG A 14 6.429 -4.867 -0.648 1.00 0.36 C ATOM 181 CG ARG A 14 7.664 -5.726 -0.442 1.00 0.53 C ATOM 182 CD ARG A 14 7.771 -6.793 -1.512 1.00 0.98 C ATOM 183 NE ARG A 14 8.671 -7.870 -1.117 1.00 1.37 N ATOM 184 CZ ARG A 14 9.840 -8.113 -1.699 1.00 2.12 C ATOM 185 NH1 ARG A 14 10.284 -7.308 -2.656 1.00 2.66 N ATOM 186 NH2 ARG A 14 10.565 -9.155 -1.315 1.00 2.88 N ATOM 0 H ARG A 14 4.530 -3.616 -1.540 1.00 0.25 H new ATOM 0 HA ARG A 14 7.268 -2.912 -0.933 1.00 0.29 H new ATOM 0 HB2 ARG A 14 6.045 -4.581 0.331 1.00 0.36 H new ATOM 0 HB3 ARG A 14 5.663 -5.479 -1.125 1.00 0.36 H new ATOM 0 HG2 ARG A 14 8.555 -5.098 -0.460 1.00 0.53 H new ATOM 0 HG3 ARG A 14 7.625 -6.195 0.541 1.00 0.53 H new ATOM 0 HD2 ARG A 14 6.782 -7.203 -1.716 1.00 0.98 H new ATOM 0 HD3 ARG A 14 8.127 -6.343 -2.439 1.00 0.98 H new ATOM 0 HE ARG A 14 8.385 -8.474 -0.346 1.00 1.37 H new ATOM 0 HH11 ARG A 14 9.728 -6.503 -2.944 1.00 2.66 H new ATOM 0 HH12 ARG A 14 11.182 -7.494 -3.103 1.00 2.66 H new ATOM 0 HH21 ARG A 14 10.225 -9.768 -0.574 1.00 2.88 H new ATOM 0 HH22 ARG A 14 11.463 -9.344 -1.761 1.00 2.88 H new ATOM 200 N LYS A 15 6.572 -3.733 -3.914 1.00 0.38 N ATOM 201 CA LYS A 15 7.151 -3.821 -5.243 1.00 0.49 C ATOM 202 C LYS A 15 7.360 -2.423 -5.799 1.00 0.55 C ATOM 203 O LYS A 15 8.354 -2.136 -6.463 1.00 0.65 O ATOM 204 CB LYS A 15 6.233 -4.614 -6.175 1.00 0.59 C ATOM 205 CG LYS A 15 6.149 -6.096 -5.852 1.00 1.29 C ATOM 206 CD LYS A 15 5.151 -6.802 -6.756 1.00 1.63 C ATOM 207 CE LYS A 15 5.258 -8.317 -6.644 1.00 2.43 C ATOM 208 NZ LYS A 15 5.076 -8.790 -5.249 1.00 3.13 N ATOM 0 H LYS A 15 5.564 -3.574 -3.902 1.00 0.38 H new ATOM 0 HA LYS A 15 8.109 -4.336 -5.176 1.00 0.49 H new ATOM 0 HB2 LYS A 15 5.231 -4.186 -6.131 1.00 0.59 H new ATOM 0 HB3 LYS A 15 6.585 -4.496 -7.200 1.00 0.59 H new ATOM 0 HG2 LYS A 15 7.133 -6.552 -5.966 1.00 1.29 H new ATOM 0 HG3 LYS A 15 5.856 -6.227 -4.810 1.00 1.29 H new ATOM 0 HD2 LYS A 15 4.140 -6.489 -6.495 1.00 1.63 H new ATOM 0 HD3 LYS A 15 5.321 -6.501 -7.790 1.00 1.63 H new ATOM 0 HE2 LYS A 15 4.507 -8.781 -7.284 1.00 2.43 H new ATOM 0 HE3 LYS A 15 6.233 -8.639 -7.011 1.00 2.43 H new ATOM 0 HZ1 LYS A 15 5.524 -9.722 -5.137 1.00 3.13 H new ATOM 0 HZ2 LYS A 15 5.516 -8.113 -4.593 1.00 3.13 H new ATOM 0 HZ3 LYS A 15 4.060 -8.867 -5.038 1.00 3.13 H new ATOM 222 N GLU A 16 6.404 -1.563 -5.486 1.00 0.55 N ATOM 223 CA GLU A 16 6.379 -0.200 -5.972 1.00 0.69 C ATOM 224 C GLU A 16 7.426 0.658 -5.284 1.00 0.69 C ATOM 225 O GLU A 16 8.222 1.322 -5.944 1.00 0.82 O ATOM 226 CB GLU A 16 4.978 0.382 -5.761 1.00 0.78 C ATOM 227 CG GLU A 16 4.863 1.858 -6.128 1.00 1.06 C ATOM 228 CD GLU A 16 3.458 2.402 -5.956 1.00 1.90 C ATOM 229 OE1 GLU A 16 2.566 2.020 -6.739 1.00 2.59 O ATOM 230 OE2 GLU A 16 3.236 3.228 -5.044 1.00 2.52 O ATOM 0 H GLU A 16 5.617 -1.798 -4.881 1.00 0.55 H new ATOM 0 HA GLU A 16 6.618 -0.204 -7.036 1.00 0.69 H new ATOM 0 HB2 GLU A 16 4.265 -0.188 -6.357 1.00 0.78 H new ATOM 0 HB3 GLU A 16 4.695 0.254 -4.716 1.00 0.78 H new ATOM 0 HG2 GLU A 16 5.549 2.436 -5.508 1.00 1.06 H new ATOM 0 HG3 GLU A 16 5.176 1.995 -7.163 1.00 1.06 H new ATOM 237 N THR A 17 7.434 0.634 -3.960 1.00 0.61 N ATOM 238 CA THR A 17 8.331 1.481 -3.201 1.00 0.70 C ATOM 239 C THR A 17 9.351 0.636 -2.462 1.00 0.60 C ATOM 240 O THR A 17 10.304 1.147 -1.877 1.00 0.74 O ATOM 241 CB THR A 17 7.558 2.358 -2.204 1.00 0.83 C ATOM 242 OG1 THR A 17 6.676 1.557 -1.399 1.00 1.42 O ATOM 243 CG2 THR A 17 6.760 3.433 -2.928 1.00 1.43 C ATOM 0 H THR A 17 6.830 0.038 -3.394 1.00 0.61 H new ATOM 0 HA THR A 17 8.847 2.136 -3.903 1.00 0.70 H new ATOM 0 HB THR A 17 8.287 2.843 -1.555 1.00 0.83 H new ATOM 0 HG1 THR A 17 6.693 0.630 -1.718 1.00 1.42 H new ATOM 0 HG21 THR A 17 6.222 4.040 -2.199 1.00 1.43 H new ATOM 0 HG22 THR A 17 7.438 4.067 -3.499 1.00 1.43 H new ATOM 0 HG23 THR A 17 6.047 2.963 -3.605 1.00 1.43 H new ATOM 251 N GLY A 18 9.121 -0.662 -2.486 1.00 0.47 N ATOM 252 CA GLY A 18 10.008 -1.596 -1.836 1.00 0.48 C ATOM 253 C GLY A 18 9.653 -1.809 -0.379 1.00 0.49 C ATOM 254 O GLY A 18 10.200 -2.692 0.277 1.00 0.69 O ATOM 0 H GLY A 18 8.322 -1.092 -2.952 1.00 0.47 H new ATOM 0 HA2 GLY A 18 9.973 -2.551 -2.359 1.00 0.48 H new ATOM 0 HA3 GLY A 18 11.032 -1.231 -1.908 1.00 0.48 H new ATOM 258 N CYS A 19 8.724 -1.003 0.106 1.00 0.44 N ATOM 259 CA CYS A 19 8.297 -1.070 1.485 1.00 0.51 C ATOM 260 C CYS A 19 6.905 -1.679 1.585 1.00 0.38 C ATOM 261 O CYS A 19 5.960 -1.164 0.988 1.00 0.33 O ATOM 262 CB CYS A 19 8.291 0.328 2.076 1.00 0.69 C ATOM 263 SG CYS A 19 9.872 1.191 1.950 1.00 1.17 S ATOM 0 H CYS A 19 8.249 -0.288 -0.445 1.00 0.44 H new ATOM 0 HA CYS A 19 8.990 -1.702 2.041 1.00 0.51 H new ATOM 0 HB2 CYS A 19 7.526 0.920 1.573 1.00 0.69 H new ATOM 0 HB3 CYS A 19 8.007 0.265 3.126 1.00 0.69 H new ATOM 0 HG CYS A 19 9.764 2.374 2.479 1.00 1.17 H new ATOM 269 N PRO A 20 6.753 -2.782 2.334 1.00 0.39 N ATOM 270 CA PRO A 20 5.448 -3.417 2.556 1.00 0.35 C ATOM 271 C PRO A 20 4.592 -2.634 3.556 1.00 0.29 C ATOM 272 O PRO A 20 3.944 -3.213 4.432 1.00 0.37 O ATOM 273 CB PRO A 20 5.823 -4.786 3.123 1.00 0.48 C ATOM 274 CG PRO A 20 7.129 -4.571 3.803 1.00 0.55 C ATOM 275 CD PRO A 20 7.844 -3.508 3.016 1.00 0.53 C ATOM 0 HA PRO A 20 4.849 -3.467 1.647 1.00 0.35 H new ATOM 0 HB2 PRO A 20 5.068 -5.145 3.822 1.00 0.48 H new ATOM 0 HB3 PRO A 20 5.907 -5.532 2.333 1.00 0.48 H new ATOM 0 HG2 PRO A 20 6.982 -4.257 4.837 1.00 0.55 H new ATOM 0 HG3 PRO A 20 7.710 -5.493 3.829 1.00 0.55 H new ATOM 0 HD2 PRO A 20 8.419 -2.848 3.665 1.00 0.53 H new ATOM 0 HD3 PRO A 20 8.544 -3.942 2.302 1.00 0.53 H new ATOM 283 N TYR A 21 4.596 -1.316 3.413 1.00 0.26 N ATOM 284 CA TYR A 21 3.870 -0.436 4.291 1.00 0.27 C ATOM 285 C TYR A 21 3.008 0.502 3.468 1.00 0.37 C ATOM 286 O TYR A 21 3.149 0.583 2.246 1.00 0.60 O ATOM 287 CB TYR A 21 4.844 0.376 5.128 1.00 0.44 C ATOM 288 CG TYR A 21 5.919 -0.433 5.811 1.00 0.49 C ATOM 289 CD1 TYR A 21 5.642 -1.142 6.971 1.00 0.96 C ATOM 290 CD2 TYR A 21 7.210 -0.501 5.296 1.00 0.60 C ATOM 291 CE1 TYR A 21 6.615 -1.892 7.605 1.00 1.32 C ATOM 292 CE2 TYR A 21 8.190 -1.248 5.923 1.00 0.78 C ATOM 293 CZ TYR A 21 7.914 -1.918 7.056 1.00 1.14 C ATOM 294 OH TYR A 21 8.854 -2.692 7.704 1.00 1.51 O ATOM 0 H TYR A 21 5.110 -0.833 2.676 1.00 0.26 H new ATOM 0 HA TYR A 21 3.237 -1.030 4.951 1.00 0.27 H new ATOM 0 HB2 TYR A 21 5.320 1.119 4.488 1.00 0.44 H new ATOM 0 HB3 TYR A 21 4.282 0.921 5.886 1.00 0.44 H new ATOM 0 HD1 TYR A 21 4.646 -1.107 7.387 1.00 0.96 H new ATOM 0 HD2 TYR A 21 7.450 0.039 4.392 1.00 0.60 H new ATOM 0 HE1 TYR A 21 6.385 -2.447 8.503 1.00 1.32 H new ATOM 0 HE2 TYR A 21 9.183 -1.294 5.501 1.00 0.78 H new ATOM 0 HH TYR A 21 9.710 -2.631 7.231 1.00 1.51 H new ATOM 304 N GLY A 22 2.153 1.241 4.143 1.00 0.39 N ATOM 305 CA GLY A 22 1.281 2.165 3.464 1.00 0.50 C ATOM 306 C GLY A 22 -0.084 2.225 4.095 1.00 0.45 C ATOM 307 O GLY A 22 -0.309 1.638 5.153 1.00 0.57 O ATOM 0 H GLY A 22 2.046 1.218 5.157 1.00 0.39 H new ATOM 0 HA2 GLY A 22 1.728 3.159 3.474 1.00 0.50 H new ATOM 0 HA3 GLY A 22 1.184 1.870 2.419 1.00 0.50 H new ATOM 311 N LYS A 23 -0.980 2.955 3.466 1.00 0.42 N ATOM 312 CA LYS A 23 -2.354 3.025 3.898 1.00 0.42 C ATOM 313 C LYS A 23 -3.242 2.991 2.676 1.00 0.40 C ATOM 314 O LYS A 23 -2.887 3.517 1.630 1.00 0.54 O ATOM 315 CB LYS A 23 -2.611 4.315 4.660 1.00 0.52 C ATOM 316 CG LYS A 23 -3.912 4.322 5.443 1.00 0.71 C ATOM 317 CD LYS A 23 -4.588 5.676 5.333 1.00 1.57 C ATOM 318 CE LYS A 23 -4.964 5.978 3.891 1.00 2.04 C ATOM 319 NZ LYS A 23 -5.371 7.389 3.699 1.00 2.59 N ATOM 0 H LYS A 23 -0.773 3.516 2.640 1.00 0.42 H new ATOM 0 HA LYS A 23 -2.566 2.182 4.556 1.00 0.42 H new ATOM 0 HB2 LYS A 23 -1.784 4.489 5.348 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -2.619 5.146 3.955 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -4.576 3.545 5.064 1.00 0.71 H new ATOM 0 HG3 LYS A 23 -3.715 4.091 6.490 1.00 0.71 H new ATOM 0 HD2 LYS A 23 -5.481 5.693 5.957 1.00 1.57 H new ATOM 0 HD3 LYS A 23 -3.921 6.452 5.709 1.00 1.57 H new ATOM 0 HE2 LYS A 23 -4.116 5.755 3.243 1.00 2.04 H new ATOM 0 HE3 LYS A 23 -5.780 5.322 3.586 1.00 2.04 H new ATOM 0 HZ1 LYS A 23 -5.618 7.546 2.701 1.00 2.59 H new ATOM 0 HZ2 LYS A 23 -6.196 7.597 4.297 1.00 2.59 H new ATOM 0 HZ3 LYS A 23 -4.585 8.016 3.964 1.00 2.59 H new ATOM 333 N CYS A 24 -4.403 2.423 2.808 1.00 0.38 N ATOM 334 CA CYS A 24 -5.244 2.171 1.659 1.00 0.35 C ATOM 335 C CYS A 24 -6.569 2.902 1.781 1.00 0.36 C ATOM 336 O CYS A 24 -7.126 3.010 2.877 1.00 0.53 O ATOM 337 CB CYS A 24 -5.482 0.667 1.518 1.00 0.51 C ATOM 338 SG CYS A 24 -6.330 0.178 -0.016 1.00 0.57 S ATOM 0 H CYS A 24 -4.797 2.122 3.699 1.00 0.38 H new ATOM 0 HA CYS A 24 -4.736 2.543 0.769 1.00 0.35 H new ATOM 0 HB2 CYS A 24 -4.522 0.154 1.567 1.00 0.51 H new ATOM 0 HB3 CYS A 24 -6.070 0.324 2.369 1.00 0.51 H new ATOM 343 N MET A 25 -7.059 3.405 0.664 1.00 0.36 N ATOM 344 CA MET A 25 -8.378 4.000 0.616 1.00 0.50 C ATOM 345 C MET A 25 -9.331 2.922 0.160 1.00 0.69 C ATOM 346 O MET A 25 -8.874 1.870 -0.281 1.00 0.93 O ATOM 347 CB MET A 25 -8.394 5.196 -0.328 1.00 0.68 C ATOM 348 CG MET A 25 -9.459 6.233 -0.027 1.00 1.00 C ATOM 349 SD MET A 25 -9.389 7.631 -1.156 1.00 2.05 S ATOM 350 CE MET A 25 -10.510 8.777 -0.360 1.00 2.34 C ATOM 0 H MET A 25 -6.560 3.413 -0.225 1.00 0.36 H new ATOM 0 HA MET A 25 -8.675 4.375 1.595 1.00 0.50 H new ATOM 0 HB2 MET A 25 -7.418 5.679 -0.295 1.00 0.68 H new ATOM 0 HB3 MET A 25 -8.537 4.835 -1.346 1.00 0.68 H new ATOM 0 HG2 MET A 25 -10.443 5.768 -0.088 1.00 1.00 H new ATOM 0 HG3 MET A 25 -9.338 6.589 0.996 1.00 1.00 H new ATOM 0 HE1 MET A 25 -10.570 9.694 -0.946 1.00 2.34 H new ATOM 0 HE2 MET A 25 -11.500 8.327 -0.288 1.00 2.34 H new ATOM 0 HE3 MET A 25 -10.144 9.009 0.640 1.00 2.34 H new ATOM 360 N ASN A 26 -10.623 3.158 0.277 1.00 0.73 N ATOM 361 CA ASN A 26 -11.632 2.148 -0.043 1.00 0.98 C ATOM 362 C ASN A 26 -11.321 1.409 -1.341 1.00 0.94 C ATOM 363 O ASN A 26 -11.525 0.197 -1.439 1.00 1.33 O ATOM 364 CB ASN A 26 -13.020 2.776 -0.120 1.00 1.24 C ATOM 365 CG ASN A 26 -14.122 1.736 -0.235 1.00 1.98 C ATOM 366 OD1 ASN A 26 -14.017 0.634 0.291 1.00 2.63 O ATOM 367 ND2 ASN A 26 -15.192 2.086 -0.937 1.00 2.59 N ATOM 0 H ASN A 26 -11.009 4.047 0.594 1.00 0.73 H new ATOM 0 HA ASN A 26 -11.613 1.417 0.765 1.00 0.98 H new ATOM 0 HB2 ASN A 26 -13.190 3.385 0.768 1.00 1.24 H new ATOM 0 HB3 ASN A 26 -13.065 3.446 -0.979 1.00 1.24 H new ATOM 0 HD21 ASN A 26 -15.963 1.429 -1.053 1.00 2.59 H new ATOM 0 HD22 ASN A 26 -15.244 3.013 -1.360 1.00 2.59 H new ATOM 374 N ARG A 27 -10.811 2.126 -2.335 1.00 0.67 N ATOM 375 CA ARG A 27 -10.470 1.505 -3.598 1.00 0.69 C ATOM 376 C ARG A 27 -9.047 1.834 -4.057 1.00 0.73 C ATOM 377 O ARG A 27 -8.616 1.337 -5.097 1.00 0.99 O ATOM 378 CB ARG A 27 -11.474 1.917 -4.675 1.00 0.81 C ATOM 379 CG ARG A 27 -12.863 1.324 -4.490 1.00 1.34 C ATOM 380 CD ARG A 27 -12.918 -0.142 -4.910 1.00 1.23 C ATOM 381 NE ARG A 27 -11.982 -0.978 -4.162 1.00 1.00 N ATOM 382 CZ ARG A 27 -12.247 -2.219 -3.767 1.00 1.31 C ATOM 383 NH1 ARG A 27 -13.442 -2.749 -3.979 1.00 2.08 N ATOM 384 NH2 ARG A 27 -11.321 -2.927 -3.136 1.00 1.65 N ATOM 0 H ARG A 27 -10.628 3.128 -2.287 1.00 0.67 H new ATOM 0 HA ARG A 27 -10.514 0.427 -3.442 1.00 0.69 H new ATOM 0 HB2 ARG A 27 -11.553 3.004 -4.686 1.00 0.81 H new ATOM 0 HB3 ARG A 27 -11.089 1.616 -5.649 1.00 0.81 H new ATOM 0 HG2 ARG A 27 -13.159 1.413 -3.445 1.00 1.34 H new ATOM 0 HG3 ARG A 27 -13.583 1.896 -5.075 1.00 1.34 H new ATOM 0 HD2 ARG A 27 -13.931 -0.519 -4.766 1.00 1.23 H new ATOM 0 HD3 ARG A 27 -12.697 -0.219 -5.975 1.00 1.23 H new ATOM 0 HE ARG A 27 -11.070 -0.585 -3.929 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -14.166 -2.204 -4.448 1.00 2.08 H new ATOM 0 HH12 ARG A 27 -13.639 -3.702 -3.673 1.00 2.08 H new ATOM 0 HH21 ARG A 27 -10.404 -2.519 -2.953 1.00 1.65 H new ATOM 0 HH22 ARG A 27 -11.525 -3.879 -2.833 1.00 1.65 H new ATOM 398 N LYS A 28 -8.303 2.653 -3.306 1.00 0.61 N ATOM 399 CA LYS A 28 -6.981 3.066 -3.761 1.00 0.68 C ATOM 400 C LYS A 28 -6.012 3.205 -2.606 1.00 0.63 C ATOM 401 O LYS A 28 -6.217 3.992 -1.702 1.00 1.05 O ATOM 402 CB LYS A 28 -7.015 4.396 -4.477 1.00 0.84 C ATOM 403 CG LYS A 28 -8.225 4.628 -5.365 1.00 1.18 C ATOM 404 CD LYS A 28 -8.151 5.977 -6.059 1.00 1.79 C ATOM 405 CE LYS A 28 -8.138 7.130 -5.068 1.00 1.94 C ATOM 406 NZ LYS A 28 -9.446 7.298 -4.374 1.00 1.65 N ATOM 0 H LYS A 28 -8.588 3.033 -2.403 1.00 0.61 H new ATOM 0 HA LYS A 28 -6.652 2.283 -4.444 1.00 0.68 H new ATOM 0 HB2 LYS A 28 -6.974 5.191 -3.733 1.00 0.84 H new ATOM 0 HB3 LYS A 28 -6.116 4.484 -5.087 1.00 0.84 H new ATOM 0 HG2 LYS A 28 -8.288 3.836 -6.111 1.00 1.18 H new ATOM 0 HG3 LYS A 28 -9.134 4.575 -4.766 1.00 1.18 H new ATOM 0 HD2 LYS A 28 -7.253 6.019 -6.675 1.00 1.79 H new ATOM 0 HD3 LYS A 28 -9.003 6.086 -6.730 1.00 1.79 H new ATOM 0 HE2 LYS A 28 -7.356 6.960 -4.328 1.00 1.94 H new ATOM 0 HE3 LYS A 28 -7.886 8.052 -5.591 1.00 1.94 H new ATOM 0 HZ1 LYS A 28 -9.889 8.188 -4.680 1.00 1.65 H new ATOM 0 HZ2 LYS A 28 -10.070 6.501 -4.612 1.00 1.65 H new ATOM 0 HZ3 LYS A 28 -9.293 7.323 -3.346 1.00 1.65 H new ATOM 420 N CYS A 29 -4.939 2.492 -2.685 1.00 0.58 N ATOM 421 CA CYS A 29 -3.937 2.499 -1.636 1.00 0.56 C ATOM 422 C CYS A 29 -2.862 3.532 -1.925 1.00 0.50 C ATOM 423 O CYS A 29 -2.598 3.873 -3.080 1.00 0.56 O ATOM 424 CB CYS A 29 -3.296 1.121 -1.508 1.00 0.83 C ATOM 425 SG CYS A 29 -2.228 0.921 -0.051 1.00 1.23 S ATOM 0 H CYS A 29 -4.718 1.883 -3.473 1.00 0.58 H new ATOM 0 HA CYS A 29 -4.431 2.757 -0.699 1.00 0.56 H new ATOM 0 HB2 CYS A 29 -4.084 0.369 -1.471 1.00 0.83 H new ATOM 0 HB3 CYS A 29 -2.708 0.923 -2.404 1.00 0.83 H new ATOM 430 N LYS A 30 -2.275 4.051 -0.871 1.00 0.51 N ATOM 431 CA LYS A 30 -1.079 4.865 -0.974 1.00 0.56 C ATOM 432 C LYS A 30 -0.029 4.324 -0.040 1.00 0.62 C ATOM 433 O LYS A 30 -0.277 4.087 1.134 1.00 0.90 O ATOM 434 CB LYS A 30 -1.357 6.306 -0.617 1.00 0.66 C ATOM 435 CG LYS A 30 -0.211 7.239 -0.940 1.00 0.79 C ATOM 436 CD LYS A 30 -0.484 8.669 -0.498 1.00 1.31 C ATOM 437 CE LYS A 30 -1.193 9.475 -1.575 1.00 1.99 C ATOM 438 NZ LYS A 30 -2.586 9.022 -1.822 1.00 2.72 N ATOM 0 H LYS A 30 -2.611 3.922 0.083 1.00 0.51 H new ATOM 0 HA LYS A 30 -0.732 4.828 -2.007 1.00 0.56 H new ATOM 0 HB2 LYS A 30 -2.248 6.639 -1.150 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -1.580 6.372 0.448 1.00 0.66 H new ATOM 0 HG2 LYS A 30 0.695 6.878 -0.454 1.00 0.79 H new ATOM 0 HG3 LYS A 30 -0.025 7.223 -2.014 1.00 0.79 H new ATOM 0 HD2 LYS A 30 -1.093 8.659 0.406 1.00 1.31 H new ATOM 0 HD3 LYS A 30 0.458 9.155 -0.243 1.00 1.31 H new ATOM 0 HE2 LYS A 30 -1.205 10.526 -1.285 1.00 1.99 H new ATOM 0 HE3 LYS A 30 -0.626 9.407 -2.503 1.00 1.99 H new ATOM 0 HZ1 LYS A 30 -3.147 9.813 -2.197 1.00 2.72 H new ATOM 0 HZ2 LYS A 30 -2.581 8.244 -2.512 1.00 2.72 H new ATOM 0 HZ3 LYS A 30 -3.007 8.691 -0.930 1.00 2.72 H new ATOM 452 N CYS A 31 1.155 4.168 -0.554 1.00 0.48 N ATOM 453 CA CYS A 31 2.218 3.518 0.151 1.00 0.49 C ATOM 454 C CYS A 31 2.885 4.446 1.153 1.00 0.56 C ATOM 455 O CYS A 31 2.695 5.664 1.137 1.00 0.69 O ATOM 456 CB CYS A 31 3.240 3.025 -0.842 1.00 0.62 C ATOM 457 SG CYS A 31 2.541 2.021 -2.199 1.00 1.39 S ATOM 0 H CYS A 31 1.412 4.493 -1.486 1.00 0.48 H new ATOM 0 HA CYS A 31 1.794 2.682 0.708 1.00 0.49 H new ATOM 0 HB2 CYS A 31 3.758 3.883 -1.270 1.00 0.62 H new ATOM 0 HB3 CYS A 31 3.987 2.432 -0.314 1.00 0.62 H new ATOM 462 N ASN A 32 3.695 3.853 2.012 1.00 0.64 N ATOM 463 CA ASN A 32 4.360 4.594 3.071 1.00 0.87 C ATOM 464 C ASN A 32 5.829 4.763 2.722 1.00 1.12 C ATOM 465 O ASN A 32 6.717 4.276 3.418 1.00 1.42 O ATOM 466 CB ASN A 32 4.198 3.870 4.409 1.00 1.14 C ATOM 467 CG ASN A 32 4.385 4.783 5.606 1.00 1.58 C ATOM 468 OD1 ASN A 32 5.147 5.746 5.559 1.00 2.12 O ATOM 469 ND2 ASN A 32 3.681 4.487 6.688 1.00 1.83 N ATOM 0 H ASN A 32 3.909 2.856 1.997 1.00 0.64 H new ATOM 0 HA ASN A 32 3.904 5.579 3.166 1.00 0.87 H new ATOM 0 HB2 ASN A 32 3.206 3.420 4.454 1.00 1.14 H new ATOM 0 HB3 ASN A 32 4.920 3.056 4.464 1.00 1.14 H new ATOM 0 HD21 ASN A 32 3.761 5.068 7.523 1.00 1.83 H new ATOM 0 HD22 ASN A 32 3.059 3.678 6.686 1.00 1.83 H new