USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=9 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= -1.42! USER MOD Single : A 7 LYS NZ :NH3+ -124:sc= -0.103 (180deg=-1) USER MOD Single : A 15 LYS NZ :NH3+ 156:sc= -0.0749 (180deg=-0.361) 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+ -117:sc= -0.755 (180deg=-2.64!) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.0145 K(o=-0.015,f=-1.1) USER MOD Single : A 28 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0386) USER MOD Single : A 30 LYS NZ :NH3+ -149:sc= -0.266 (180deg=-1.2!) USER MOD Single : A 32 ASN : amide:sc= -0.0208 K(o=-0.021,f=-0.83) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 -5.719 -1.870 -3.586 1.00 0.70 N ATOM 25 CA CYS A 3 -5.828 -2.521 -2.297 1.00 0.56 C ATOM 26 C CYS A 3 -7.277 -2.744 -1.900 1.00 0.61 C ATOM 27 O CYS A 3 -8.201 -2.247 -2.543 1.00 0.78 O ATOM 28 CB CYS A 3 -5.158 -1.662 -1.241 1.00 0.61 C ATOM 29 SG CYS A 3 -5.678 0.080 -1.291 1.00 1.11 S ATOM 0 HA CYS A 3 -5.339 -3.492 -2.372 1.00 0.56 H new ATOM 0 HB2 CYS A 3 -5.380 -2.072 -0.256 1.00 0.61 H new ATOM 0 HB3 CYS A 3 -4.077 -1.715 -1.372 1.00 0.61 H new ATOM 34 N ARG A 4 -7.452 -3.535 -0.856 1.00 0.59 N ATOM 35 CA ARG A 4 -8.738 -3.698 -0.200 1.00 0.69 C ATOM 36 C ARG A 4 -8.618 -3.231 1.237 1.00 0.61 C ATOM 37 O ARG A 4 -9.581 -2.776 1.852 1.00 0.77 O ATOM 38 CB ARG A 4 -9.157 -5.162 -0.226 1.00 0.84 C ATOM 39 CG ARG A 4 -10.646 -5.380 -0.021 1.00 1.19 C ATOM 40 CD ARG A 4 -10.964 -6.840 0.252 1.00 1.97 C ATOM 41 NE ARG A 4 -10.395 -7.731 -0.744 1.00 2.75 N ATOM 42 CZ ARG A 4 -10.906 -8.913 -1.073 1.00 3.73 C ATOM 43 NH1 ARG A 4 -12.060 -9.316 -0.550 1.00 4.13 N ATOM 44 NH2 ARG A 4 -10.265 -9.681 -1.938 1.00 4.64 N ATOM 0 H ARG A 4 -6.702 -4.085 -0.437 1.00 0.59 H new ATOM 0 HA ARG A 4 -9.490 -3.108 -0.723 1.00 0.69 H new ATOM 0 HB2 ARG A 4 -8.864 -5.596 -1.182 1.00 0.84 H new ATOM 0 HB3 ARG A 4 -8.611 -5.700 0.549 1.00 0.84 H new ATOM 0 HG2 ARG A 4 -10.992 -4.769 0.813 1.00 1.19 H new ATOM 0 HG3 ARG A 4 -11.188 -5.048 -0.906 1.00 1.19 H new ATOM 0 HD2 ARG A 4 -10.585 -7.113 1.237 1.00 1.97 H new ATOM 0 HD3 ARG A 4 -12.045 -6.974 0.278 1.00 1.97 H new ATOM 0 HE ARG A 4 -9.546 -7.429 -1.223 1.00 2.75 H new ATOM 0 HH11 ARG A 4 -12.559 -8.717 0.108 1.00 4.13 H new ATOM 0 HH12 ARG A 4 -12.447 -10.224 -0.807 1.00 4.13 H new ATOM 0 HH21 ARG A 4 -9.386 -9.365 -2.347 1.00 4.64 H new ATOM 0 HH22 ARG A 4 -10.650 -10.590 -2.196 1.00 4.64 H new ATOM 58 N THR A 5 -7.412 -3.378 1.761 1.00 0.46 N ATOM 59 CA THR A 5 -7.077 -2.944 3.106 1.00 0.40 C ATOM 60 C THR A 5 -5.719 -2.243 3.114 1.00 0.34 C ATOM 61 O THR A 5 -4.992 -2.310 2.122 1.00 0.41 O ATOM 62 CB THR A 5 -7.039 -4.136 4.088 1.00 0.40 C ATOM 63 OG1 THR A 5 -6.306 -5.221 3.508 1.00 0.49 O ATOM 64 CG2 THR A 5 -8.441 -4.589 4.461 1.00 0.65 C ATOM 0 H THR A 5 -6.633 -3.805 1.260 1.00 0.46 H new ATOM 0 HA THR A 5 -7.852 -2.249 3.430 1.00 0.40 H new ATOM 0 HB THR A 5 -6.540 -3.810 5.000 1.00 0.40 H new ATOM 0 HG1 THR A 5 -6.284 -5.973 4.136 1.00 0.49 H new ATOM 0 HG21 THR A 5 -8.380 -5.429 5.153 1.00 0.65 H new ATOM 0 HG22 THR A 5 -8.975 -3.766 4.936 1.00 0.65 H new ATOM 0 HG23 THR A 5 -8.975 -4.897 3.562 1.00 0.65 H new ATOM 72 N PRO A 6 -5.365 -1.543 4.204 1.00 0.42 N ATOM 73 CA PRO A 6 -4.066 -0.882 4.338 1.00 0.54 C ATOM 74 C PRO A 6 -2.906 -1.826 4.042 1.00 0.54 C ATOM 75 O PRO A 6 -2.088 -1.563 3.157 1.00 0.67 O ATOM 76 CB PRO A 6 -4.047 -0.445 5.802 1.00 0.64 C ATOM 77 CG PRO A 6 -5.471 -0.270 6.156 1.00 0.74 C ATOM 78 CD PRO A 6 -6.202 -1.320 5.390 1.00 0.50 C ATOM 0 HA PRO A 6 -3.946 -0.059 3.633 1.00 0.54 H new ATOM 0 HB2 PRO A 6 -3.571 -1.195 6.434 1.00 0.64 H new ATOM 0 HB3 PRO A 6 -3.489 0.482 5.932 1.00 0.64 H new ATOM 0 HG2 PRO A 6 -5.626 -0.387 7.229 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -5.822 0.727 5.890 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -6.317 -2.233 5.974 1.00 0.50 H new ATOM 0 HD3 PRO A 6 -7.203 -0.989 5.115 1.00 0.50 H new ATOM 86 N LYS A 7 -2.865 -2.948 4.756 1.00 0.50 N ATOM 87 CA LYS A 7 -1.787 -3.906 4.591 1.00 0.64 C ATOM 88 C LYS A 7 -1.937 -4.694 3.299 1.00 0.56 C ATOM 89 O LYS A 7 -1.088 -5.523 2.966 1.00 0.65 O ATOM 90 CB LYS A 7 -1.705 -4.864 5.783 1.00 0.84 C ATOM 91 CG LYS A 7 -1.377 -4.176 7.099 1.00 1.56 C ATOM 92 CD LYS A 7 -1.059 -5.170 8.214 1.00 1.95 C ATOM 93 CE LYS A 7 -2.229 -6.099 8.522 1.00 2.39 C ATOM 94 NZ LYS A 7 -2.230 -7.326 7.674 1.00 3.13 N ATOM 0 H LYS A 7 -3.565 -3.211 5.450 1.00 0.50 H new ATOM 0 HA LYS A 7 -0.859 -3.336 4.541 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -2.656 -5.387 5.884 1.00 0.84 H new ATOM 0 HB3 LYS A 7 -0.946 -5.619 5.579 1.00 0.84 H new ATOM 0 HG2 LYS A 7 -0.525 -3.511 6.955 1.00 1.56 H new ATOM 0 HG3 LYS A 7 -2.220 -3.554 7.400 1.00 1.56 H new ATOM 0 HD2 LYS A 7 -0.192 -5.766 7.928 1.00 1.95 H new ATOM 0 HD3 LYS A 7 -0.787 -4.623 9.117 1.00 1.95 H new ATOM 0 HE2 LYS A 7 -2.191 -6.388 9.572 1.00 2.39 H new ATOM 0 HE3 LYS A 7 -3.164 -5.559 8.374 1.00 2.39 H new ATOM 0 HZ1 LYS A 7 -3.138 -7.400 7.172 1.00 3.13 H new ATOM 0 HZ2 LYS A 7 -1.455 -7.271 6.983 1.00 3.13 H new ATOM 0 HZ3 LYS A 7 -2.098 -8.164 8.276 1.00 3.13 H new ATOM 108 N ASP A 8 -3.007 -4.436 2.557 1.00 0.46 N ATOM 109 CA ASP A 8 -3.183 -5.075 1.262 1.00 0.49 C ATOM 110 C ASP A 8 -2.292 -4.403 0.216 1.00 0.46 C ATOM 111 O ASP A 8 -2.065 -4.941 -0.857 1.00 0.56 O ATOM 112 CB ASP A 8 -4.649 -5.054 0.824 1.00 0.55 C ATOM 113 CG ASP A 8 -4.886 -5.855 -0.434 1.00 0.71 C ATOM 114 OD1 ASP A 8 -4.618 -7.070 -0.432 1.00 1.12 O ATOM 115 OD2 ASP A 8 -5.355 -5.268 -1.426 1.00 1.29 O ATOM 0 H ASP A 8 -3.756 -3.798 2.826 1.00 0.46 H new ATOM 0 HA ASP A 8 -2.885 -6.119 1.356 1.00 0.49 H new ATOM 0 HB2 ASP A 8 -5.271 -5.451 1.627 1.00 0.55 H new ATOM 0 HB3 ASP A 8 -4.961 -4.023 0.659 1.00 0.55 H new ATOM 120 N CYS A 9 -1.773 -3.221 0.548 1.00 0.45 N ATOM 121 CA CYS A 9 -0.795 -2.565 -0.295 1.00 0.47 C ATOM 122 C CYS A 9 0.599 -3.031 0.041 1.00 0.40 C ATOM 123 O CYS A 9 1.553 -2.640 -0.605 1.00 0.41 O ATOM 124 CB CYS A 9 -0.815 -1.048 -0.129 1.00 0.59 C ATOM 125 SG CYS A 9 -2.402 -0.231 -0.449 1.00 1.03 S ATOM 0 H CYS A 9 -2.018 -2.706 1.394 1.00 0.45 H new ATOM 0 HA CYS A 9 -1.060 -2.825 -1.320 1.00 0.47 H new ATOM 0 HB2 CYS A 9 -0.506 -0.810 0.889 1.00 0.59 H new ATOM 0 HB3 CYS A 9 -0.068 -0.620 -0.797 1.00 0.59 H new ATOM 130 N ALA A 10 0.733 -3.855 1.062 1.00 0.43 N ATOM 131 CA ALA A 10 2.053 -4.212 1.553 1.00 0.46 C ATOM 132 C ALA A 10 2.855 -4.992 0.525 1.00 0.40 C ATOM 133 O ALA A 10 4.078 -4.895 0.485 1.00 0.43 O ATOM 134 CB ALA A 10 1.956 -4.980 2.862 1.00 0.59 C ATOM 0 H ALA A 10 -0.044 -4.286 1.563 1.00 0.43 H new ATOM 0 HA ALA A 10 2.589 -3.281 1.738 1.00 0.46 H new ATOM 0 HB1 ALA A 10 2.957 -5.236 3.209 1.00 0.59 H new ATOM 0 HB2 ALA A 10 1.459 -4.362 3.610 1.00 0.59 H new ATOM 0 HB3 ALA A 10 1.382 -5.893 2.706 1.00 0.59 H new ATOM 140 N ASP A 11 2.176 -5.743 -0.312 1.00 0.42 N ATOM 141 CA ASP A 11 2.860 -6.472 -1.370 1.00 0.47 C ATOM 142 C ASP A 11 3.151 -5.540 -2.552 1.00 0.41 C ATOM 143 O ASP A 11 4.306 -5.405 -2.958 1.00 0.42 O ATOM 144 CB ASP A 11 2.049 -7.690 -1.826 1.00 0.64 C ATOM 145 CG ASP A 11 2.834 -8.562 -2.785 1.00 0.79 C ATOM 146 OD1 ASP A 11 3.531 -9.483 -2.321 1.00 0.96 O ATOM 147 OD2 ASP A 11 2.745 -8.336 -4.006 1.00 0.89 O ATOM 0 H ASP A 11 1.164 -5.868 -0.287 1.00 0.42 H new ATOM 0 HA ASP A 11 3.806 -6.839 -0.971 1.00 0.47 H new ATOM 0 HB2 ASP A 11 1.757 -8.278 -0.956 1.00 0.64 H new ATOM 0 HB3 ASP A 11 1.130 -7.355 -2.308 1.00 0.64 H new ATOM 152 N PRO A 12 2.115 -4.882 -3.120 1.00 0.43 N ATOM 153 CA PRO A 12 2.295 -3.894 -4.187 1.00 0.49 C ATOM 154 C PRO A 12 3.228 -2.740 -3.816 1.00 0.41 C ATOM 155 O PRO A 12 4.024 -2.315 -4.647 1.00 0.47 O ATOM 156 CB PRO A 12 0.880 -3.375 -4.468 1.00 0.62 C ATOM 157 CG PRO A 12 0.051 -3.837 -3.323 1.00 0.65 C ATOM 158 CD PRO A 12 0.686 -5.102 -2.841 1.00 0.53 C ATOM 0 HA PRO A 12 2.774 -4.354 -5.052 1.00 0.49 H new ATOM 0 HB2 PRO A 12 0.869 -2.288 -4.546 1.00 0.62 H new ATOM 0 HB3 PRO A 12 0.499 -3.766 -5.411 1.00 0.62 H new ATOM 0 HG2 PRO A 12 0.025 -3.087 -2.532 1.00 0.65 H new ATOM 0 HG3 PRO A 12 -0.980 -4.011 -3.632 1.00 0.65 H new ATOM 0 HD2 PRO A 12 0.503 -5.267 -1.779 1.00 0.53 H new ATOM 0 HD3 PRO A 12 0.301 -5.974 -3.370 1.00 0.53 H new ATOM 166 N CYS A 13 3.158 -2.228 -2.590 1.00 0.36 N ATOM 167 CA CYS A 13 4.050 -1.134 -2.201 1.00 0.37 C ATOM 168 C CYS A 13 5.464 -1.655 -2.072 1.00 0.31 C ATOM 169 O CYS A 13 6.426 -0.944 -2.321 1.00 0.39 O ATOM 170 CB CYS A 13 3.623 -0.501 -0.883 1.00 0.44 C ATOM 171 SG CYS A 13 4.411 1.099 -0.559 1.00 1.49 S ATOM 0 H CYS A 13 2.513 -2.541 -1.865 1.00 0.36 H new ATOM 0 HA CYS A 13 3.999 -0.369 -2.976 1.00 0.37 H new ATOM 0 HB2 CYS A 13 2.541 -0.370 -0.886 1.00 0.44 H new ATOM 0 HB3 CYS A 13 3.859 -1.185 -0.068 1.00 0.44 H new ATOM 176 N ARG A 14 5.577 -2.910 -1.693 1.00 0.25 N ATOM 177 CA ARG A 14 6.855 -3.588 -1.662 1.00 0.29 C ATOM 178 C ARG A 14 7.398 -3.791 -3.082 1.00 0.35 C ATOM 179 O ARG A 14 8.570 -4.116 -3.262 1.00 0.44 O ATOM 180 CB ARG A 14 6.675 -4.920 -0.942 1.00 0.36 C ATOM 181 CG ARG A 14 7.949 -5.655 -0.605 1.00 0.53 C ATOM 182 CD ARG A 14 7.625 -6.909 0.171 1.00 0.98 C ATOM 183 NE ARG A 14 8.816 -7.648 0.558 1.00 1.37 N ATOM 184 CZ ARG A 14 8.876 -8.983 0.586 1.00 2.12 C ATOM 185 NH1 ARG A 14 7.818 -9.703 0.234 1.00 2.66 N ATOM 186 NH2 ARG A 14 9.990 -9.595 0.969 1.00 2.88 N ATOM 0 H ARG A 14 4.789 -3.487 -1.399 1.00 0.25 H new ATOM 0 HA ARG A 14 7.585 -2.982 -1.126 1.00 0.29 H new ATOM 0 HB2 ARG A 14 6.124 -4.742 -0.019 1.00 0.36 H new ATOM 0 HB3 ARG A 14 6.056 -5.568 -1.563 1.00 0.36 H new ATOM 0 HG2 ARG A 14 8.485 -5.910 -1.519 1.00 0.53 H new ATOM 0 HG3 ARG A 14 8.606 -5.013 -0.019 1.00 0.53 H new ATOM 0 HD2 ARG A 14 7.060 -6.644 1.064 1.00 0.98 H new ATOM 0 HD3 ARG A 14 6.984 -7.551 -0.433 1.00 0.98 H new ATOM 0 HE ARG A 14 9.648 -7.121 0.822 1.00 1.37 H new ATOM 0 HH11 ARG A 14 6.959 -9.238 -0.058 1.00 2.66 H new ATOM 0 HH12 ARG A 14 7.864 -10.722 0.256 1.00 2.66 H new ATOM 0 HH21 ARG A 14 10.805 -9.046 1.244 1.00 2.88 H new ATOM 0 HH22 ARG A 14 10.031 -10.614 0.989 1.00 2.88 H new ATOM 200 N LYS A 15 6.548 -3.598 -4.081 1.00 0.38 N ATOM 201 CA LYS A 15 6.972 -3.640 -5.474 1.00 0.49 C ATOM 202 C LYS A 15 7.225 -2.225 -5.969 1.00 0.55 C ATOM 203 O LYS A 15 8.148 -1.966 -6.737 1.00 0.65 O ATOM 204 CB LYS A 15 5.893 -4.289 -6.349 1.00 0.59 C ATOM 205 CG LYS A 15 5.546 -5.726 -5.986 1.00 1.29 C ATOM 206 CD LYS A 15 6.648 -6.697 -6.379 1.00 1.63 C ATOM 207 CE LYS A 15 7.437 -7.182 -5.172 1.00 2.43 C ATOM 208 NZ LYS A 15 6.593 -7.976 -4.235 1.00 3.13 N ATOM 0 H LYS A 15 5.554 -3.410 -3.951 1.00 0.38 H new ATOM 0 HA LYS A 15 7.885 -4.231 -5.540 1.00 0.49 H new ATOM 0 HB2 LYS A 15 4.987 -3.686 -6.288 1.00 0.59 H new ATOM 0 HB3 LYS A 15 6.224 -4.263 -7.387 1.00 0.59 H new ATOM 0 HG2 LYS A 15 5.368 -5.795 -4.913 1.00 1.29 H new ATOM 0 HG3 LYS A 15 4.618 -6.011 -6.482 1.00 1.29 H new ATOM 0 HD2 LYS A 15 6.211 -7.552 -6.894 1.00 1.63 H new ATOM 0 HD3 LYS A 15 7.324 -6.212 -7.083 1.00 1.63 H new ATOM 0 HE2 LYS A 15 8.276 -7.791 -5.508 1.00 2.43 H new ATOM 0 HE3 LYS A 15 7.856 -6.325 -4.645 1.00 2.43 H new ATOM 0 HZ1 LYS A 15 7.198 -8.609 -3.675 1.00 3.13 H new ATOM 0 HZ2 LYS A 15 6.082 -7.332 -3.598 1.00 3.13 H new ATOM 0 HZ3 LYS A 15 5.909 -8.541 -4.778 1.00 3.13 H new ATOM 222 N GLU A 16 6.379 -1.327 -5.492 1.00 0.55 N ATOM 223 CA GLU A 16 6.370 0.065 -5.915 1.00 0.69 C ATOM 224 C GLU A 16 7.492 0.858 -5.262 1.00 0.69 C ATOM 225 O GLU A 16 8.212 1.596 -5.934 1.00 0.82 O ATOM 226 CB GLU A 16 5.011 0.666 -5.557 1.00 0.78 C ATOM 227 CG GLU A 16 4.900 2.159 -5.804 1.00 1.06 C ATOM 228 CD GLU A 16 3.547 2.706 -5.409 1.00 1.90 C ATOM 229 OE1 GLU A 16 2.592 2.576 -6.209 1.00 2.59 O ATOM 230 OE2 GLU A 16 3.424 3.258 -4.300 1.00 2.52 O ATOM 0 H GLU A 16 5.670 -1.546 -4.792 1.00 0.55 H new ATOM 0 HA GLU A 16 6.534 0.113 -6.992 1.00 0.69 H new ATOM 0 HB2 GLU A 16 4.239 0.156 -6.134 1.00 0.78 H new ATOM 0 HB3 GLU A 16 4.806 0.468 -4.505 1.00 0.78 H new ATOM 0 HG2 GLU A 16 5.677 2.677 -5.242 1.00 1.06 H new ATOM 0 HG3 GLU A 16 5.079 2.365 -6.859 1.00 1.06 H new ATOM 237 N THR A 17 7.636 0.704 -3.956 1.00 0.61 N ATOM 238 CA THR A 17 8.642 1.439 -3.210 1.00 0.70 C ATOM 239 C THR A 17 9.618 0.469 -2.554 1.00 0.60 C ATOM 240 O THR A 17 10.777 0.793 -2.306 1.00 0.74 O ATOM 241 CB THR A 17 7.983 2.322 -2.130 1.00 0.83 C ATOM 242 OG1 THR A 17 6.866 3.027 -2.692 1.00 1.42 O ATOM 243 CG2 THR A 17 8.978 3.322 -1.558 1.00 1.43 C ATOM 0 H THR A 17 7.067 0.075 -3.390 1.00 0.61 H new ATOM 0 HA THR A 17 9.183 2.082 -3.905 1.00 0.70 H new ATOM 0 HB THR A 17 7.642 1.673 -1.323 1.00 0.83 H new ATOM 0 HG1 THR A 17 6.450 3.585 -2.002 1.00 1.42 H new ATOM 0 HG21 THR A 17 8.486 3.931 -0.799 1.00 1.43 H new ATOM 0 HG22 THR A 17 9.814 2.787 -1.108 1.00 1.43 H new ATOM 0 HG23 THR A 17 9.347 3.965 -2.357 1.00 1.43 H new ATOM 251 N GLY A 18 9.135 -0.732 -2.297 1.00 0.47 N ATOM 252 CA GLY A 18 9.955 -1.749 -1.674 1.00 0.48 C ATOM 253 C GLY A 18 9.567 -1.986 -0.230 1.00 0.49 C ATOM 254 O GLY A 18 9.998 -2.955 0.385 1.00 0.69 O ATOM 0 H GLY A 18 8.181 -1.025 -2.510 1.00 0.47 H new ATOM 0 HA2 GLY A 18 9.862 -2.681 -2.232 1.00 0.48 H new ATOM 0 HA3 GLY A 18 11.002 -1.451 -1.724 1.00 0.48 H new ATOM 258 N CYS A 19 8.724 -1.109 0.287 1.00 0.44 N ATOM 259 CA CYS A 19 8.297 -1.187 1.667 1.00 0.51 C ATOM 260 C CYS A 19 6.913 -1.816 1.770 1.00 0.38 C ATOM 261 O CYS A 19 5.969 -1.357 1.129 1.00 0.33 O ATOM 262 CB CYS A 19 8.273 0.203 2.273 1.00 0.69 C ATOM 263 SG CYS A 19 9.844 1.088 2.153 1.00 1.17 S ATOM 0 H CYS A 19 8.321 -0.331 -0.235 1.00 0.44 H new ATOM 0 HA CYS A 19 9.003 -1.813 2.213 1.00 0.51 H new ATOM 0 HB2 CYS A 19 7.499 0.790 1.778 1.00 0.69 H new ATOM 0 HB3 CYS A 19 7.992 0.125 3.323 1.00 0.69 H new ATOM 0 HG CYS A 19 9.722 2.263 2.695 1.00 1.17 H new ATOM 269 N PRO A 20 6.773 -2.877 2.575 1.00 0.39 N ATOM 270 CA PRO A 20 5.484 -3.529 2.804 1.00 0.35 C ATOM 271 C PRO A 20 4.616 -2.757 3.802 1.00 0.29 C ATOM 272 O PRO A 20 4.163 -3.308 4.810 1.00 0.37 O ATOM 273 CB PRO A 20 5.886 -4.887 3.381 1.00 0.48 C ATOM 274 CG PRO A 20 7.176 -4.634 4.081 1.00 0.55 C ATOM 275 CD PRO A 20 7.871 -3.536 3.316 1.00 0.53 C ATOM 0 HA PRO A 20 4.883 -3.593 1.897 1.00 0.35 H new ATOM 0 HB2 PRO A 20 5.130 -5.264 4.069 1.00 0.48 H new ATOM 0 HB3 PRO A 20 6.002 -5.633 2.595 1.00 0.48 H new ATOM 0 HG2 PRO A 20 7.004 -4.337 5.116 1.00 0.55 H new ATOM 0 HG3 PRO A 20 7.787 -5.536 4.106 1.00 0.55 H new ATOM 0 HD2 PRO A 20 8.377 -2.840 3.985 1.00 0.53 H new ATOM 0 HD3 PRO A 20 8.627 -3.935 2.640 1.00 0.53 H new ATOM 283 N TYR A 21 4.391 -1.478 3.514 1.00 0.26 N ATOM 284 CA TYR A 21 3.629 -0.607 4.387 1.00 0.27 C ATOM 285 C TYR A 21 2.435 -0.029 3.649 1.00 0.37 C ATOM 286 O TYR A 21 2.095 -0.465 2.550 1.00 0.60 O ATOM 287 CB TYR A 21 4.519 0.528 4.877 1.00 0.44 C ATOM 288 CG TYR A 21 5.640 0.101 5.800 1.00 0.49 C ATOM 289 CD1 TYR A 21 6.831 -0.394 5.293 1.00 0.60 C ATOM 290 CD2 TYR A 21 5.508 0.209 7.179 1.00 0.96 C ATOM 291 CE1 TYR A 21 7.856 -0.779 6.129 1.00 0.78 C ATOM 292 CE2 TYR A 21 6.536 -0.168 8.025 1.00 1.32 C ATOM 293 CZ TYR A 21 7.705 -0.663 7.492 1.00 1.14 C ATOM 294 OH TYR A 21 8.735 -1.037 8.328 1.00 1.51 O ATOM 0 H TYR A 21 4.734 -1.022 2.668 1.00 0.26 H new ATOM 0 HA TYR A 21 3.271 -1.189 5.236 1.00 0.27 H new ATOM 0 HB2 TYR A 21 4.951 1.032 4.012 1.00 0.44 H new ATOM 0 HB3 TYR A 21 3.899 1.260 5.395 1.00 0.44 H new ATOM 0 HD1 TYR A 21 6.958 -0.479 4.224 1.00 0.60 H new ATOM 0 HD2 TYR A 21 4.589 0.593 7.597 1.00 0.96 H new ATOM 0 HE1 TYR A 21 8.774 -1.170 5.717 1.00 0.78 H new ATOM 0 HE2 TYR A 21 6.422 -0.075 9.095 1.00 1.32 H new ATOM 0 HH TYR A 21 8.469 -0.892 9.260 1.00 1.51 H new ATOM 304 N GLY A 22 1.794 0.938 4.276 1.00 0.39 N ATOM 305 CA GLY A 22 0.787 1.716 3.604 1.00 0.50 C ATOM 306 C GLY A 22 -0.606 1.534 4.156 1.00 0.45 C ATOM 307 O GLY A 22 -0.868 0.644 4.964 1.00 0.57 O ATOM 0 H GLY A 22 1.956 1.199 5.249 1.00 0.39 H new ATOM 0 HA2 GLY A 22 1.056 2.770 3.667 1.00 0.50 H new ATOM 0 HA3 GLY A 22 0.784 1.451 2.547 1.00 0.50 H new ATOM 311 N LYS A 23 -1.493 2.412 3.712 1.00 0.42 N ATOM 312 CA LYS A 23 -2.899 2.370 4.060 1.00 0.42 C ATOM 313 C LYS A 23 -3.706 2.295 2.776 1.00 0.40 C ATOM 314 O LYS A 23 -3.162 2.483 1.692 1.00 0.54 O ATOM 315 CB LYS A 23 -3.281 3.620 4.851 1.00 0.52 C ATOM 316 CG LYS A 23 -4.636 3.532 5.536 1.00 0.71 C ATOM 317 CD LYS A 23 -4.976 4.798 6.311 1.00 1.57 C ATOM 318 CE LYS A 23 -3.998 5.056 7.450 1.00 2.04 C ATOM 319 NZ LYS A 23 -2.779 5.787 7.006 1.00 2.59 N ATOM 0 H LYS A 23 -1.249 3.184 3.091 1.00 0.42 H new ATOM 0 HA LYS A 23 -3.105 1.498 4.681 1.00 0.42 H new ATOM 0 HB2 LYS A 23 -2.516 3.807 5.605 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -3.281 4.477 4.177 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -5.407 3.349 4.788 1.00 0.71 H new ATOM 0 HG3 LYS A 23 -4.642 2.680 6.216 1.00 0.71 H new ATOM 0 HD2 LYS A 23 -4.972 5.650 5.631 1.00 1.57 H new ATOM 0 HD3 LYS A 23 -5.986 4.716 6.713 1.00 1.57 H new ATOM 0 HE2 LYS A 23 -4.498 5.631 8.229 1.00 2.04 H new ATOM 0 HE3 LYS A 23 -3.705 4.105 7.894 1.00 2.04 H new ATOM 0 HZ1 LYS A 23 -1.942 5.187 7.151 1.00 2.59 H new ATOM 0 HZ2 LYS A 23 -2.864 6.023 5.997 1.00 2.59 H new ATOM 0 HZ3 LYS A 23 -2.678 6.662 7.559 1.00 2.59 H new ATOM 333 N CYS A 24 -4.986 2.015 2.883 1.00 0.38 N ATOM 334 CA CYS A 24 -5.837 1.945 1.706 1.00 0.35 C ATOM 335 C CYS A 24 -6.925 3.009 1.795 1.00 0.36 C ATOM 336 O CYS A 24 -7.511 3.209 2.856 1.00 0.53 O ATOM 337 CB CYS A 24 -6.453 0.549 1.594 1.00 0.51 C ATOM 338 SG CYS A 24 -7.243 0.180 0.000 1.00 0.57 S ATOM 0 H CYS A 24 -5.463 1.832 3.766 1.00 0.38 H new ATOM 0 HA CYS A 24 -5.240 2.132 0.813 1.00 0.35 H new ATOM 0 HB2 CYS A 24 -5.673 -0.191 1.775 1.00 0.51 H new ATOM 0 HB3 CYS A 24 -7.194 0.431 2.385 1.00 0.51 H new ATOM 343 N MET A 25 -7.188 3.695 0.686 1.00 0.36 N ATOM 344 CA MET A 25 -8.188 4.746 0.655 1.00 0.50 C ATOM 345 C MET A 25 -9.519 4.161 0.187 1.00 0.69 C ATOM 346 O MET A 25 -9.572 2.991 -0.182 1.00 0.93 O ATOM 347 CB MET A 25 -7.712 5.868 -0.259 1.00 0.68 C ATOM 348 CG MET A 25 -8.457 7.182 -0.100 1.00 1.00 C ATOM 349 SD MET A 25 -7.687 8.520 -1.028 1.00 2.05 S ATOM 350 CE MET A 25 -8.814 9.861 -0.665 1.00 2.34 C ATOM 0 H MET A 25 -6.717 3.537 -0.205 1.00 0.36 H new ATOM 0 HA MET A 25 -8.335 5.163 1.651 1.00 0.50 H new ATOM 0 HB2 MET A 25 -6.652 6.043 -0.073 1.00 0.68 H new ATOM 0 HB3 MET A 25 -7.804 5.538 -1.294 1.00 0.68 H new ATOM 0 HG2 MET A 25 -9.487 7.056 -0.435 1.00 1.00 H new ATOM 0 HG3 MET A 25 -8.495 7.450 0.956 1.00 1.00 H new ATOM 0 HE1 MET A 25 -8.476 10.767 -1.168 1.00 2.34 H new ATOM 0 HE2 MET A 25 -9.813 9.602 -1.016 1.00 2.34 H new ATOM 0 HE3 MET A 25 -8.841 10.033 0.411 1.00 2.34 H new ATOM 360 N ASN A 26 -10.572 4.980 0.207 1.00 0.73 N ATOM 361 CA ASN A 26 -11.932 4.556 -0.179 1.00 0.98 C ATOM 362 C ASN A 26 -11.929 3.617 -1.382 1.00 0.94 C ATOM 363 O ASN A 26 -12.586 2.574 -1.365 1.00 1.33 O ATOM 364 CB ASN A 26 -12.816 5.763 -0.470 1.00 1.24 C ATOM 365 CG ASN A 26 -13.205 6.523 0.774 1.00 1.98 C ATOM 366 OD1 ASN A 26 -13.349 5.941 1.849 1.00 2.63 O ATOM 367 ND2 ASN A 26 -13.365 7.831 0.653 1.00 2.59 N ATOM 0 H ASN A 26 -10.513 5.958 0.490 1.00 0.73 H new ATOM 0 HA ASN A 26 -12.338 4.007 0.670 1.00 0.98 H new ATOM 0 HB2 ASN A 26 -12.292 6.434 -1.150 1.00 1.24 H new ATOM 0 HB3 ASN A 26 -13.718 5.430 -0.983 1.00 1.24 H new ATOM 0 HD21 ASN A 26 -13.616 8.392 1.467 1.00 2.59 H new ATOM 0 HD22 ASN A 26 -13.237 8.279 -0.255 1.00 2.59 H new ATOM 374 N ARG A 27 -11.209 3.986 -2.424 1.00 0.67 N ATOM 375 CA ARG A 27 -10.952 3.061 -3.513 1.00 0.69 C ATOM 376 C ARG A 27 -9.595 3.357 -4.130 1.00 0.73 C ATOM 377 O ARG A 27 -9.414 3.326 -5.347 1.00 0.99 O ATOM 378 CB ARG A 27 -12.064 3.104 -4.566 1.00 0.81 C ATOM 379 CG ARG A 27 -12.045 1.911 -5.514 1.00 1.34 C ATOM 380 CD ARG A 27 -12.539 0.620 -4.854 1.00 1.23 C ATOM 381 NE ARG A 27 -11.887 0.320 -3.569 1.00 1.00 N ATOM 382 CZ ARG A 27 -10.761 -0.369 -3.429 1.00 1.31 C ATOM 383 NH1 ARG A 27 -10.102 -0.821 -4.490 1.00 2.08 N ATOM 384 NH2 ARG A 27 -10.292 -0.616 -2.214 1.00 1.65 N ATOM 0 H ARG A 27 -10.795 4.911 -2.540 1.00 0.67 H new ATOM 0 HA ARG A 27 -10.940 2.049 -3.109 1.00 0.69 H new ATOM 0 HB2 ARG A 27 -13.030 3.143 -4.062 1.00 0.81 H new ATOM 0 HB3 ARG A 27 -11.969 4.022 -5.146 1.00 0.81 H new ATOM 0 HG2 ARG A 27 -12.668 2.132 -6.381 1.00 1.34 H new ATOM 0 HG3 ARG A 27 -11.030 1.761 -5.881 1.00 1.34 H new ATOM 0 HD2 ARG A 27 -13.615 0.693 -4.696 1.00 1.23 H new ATOM 0 HD3 ARG A 27 -12.373 -0.213 -5.538 1.00 1.23 H new ATOM 0 HE ARG A 27 -12.335 0.668 -2.721 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -10.460 -0.640 -5.428 1.00 2.08 H new ATOM 0 HH12 ARG A 27 -9.238 -1.349 -4.367 1.00 2.08 H new ATOM 0 HH21 ARG A 27 -10.796 -0.277 -1.394 1.00 1.65 H new ATOM 0 HH22 ARG A 27 -9.427 -1.145 -2.099 1.00 1.65 H new ATOM 398 N LYS A 28 -8.640 3.637 -3.260 1.00 0.61 N ATOM 399 CA LYS A 28 -7.272 3.903 -3.657 1.00 0.68 C ATOM 400 C LYS A 28 -6.350 3.341 -2.607 1.00 0.63 C ATOM 401 O LYS A 28 -6.805 2.749 -1.647 1.00 1.05 O ATOM 402 CB LYS A 28 -7.021 5.405 -3.820 1.00 0.84 C ATOM 403 CG LYS A 28 -7.435 5.963 -5.173 1.00 1.18 C ATOM 404 CD LYS A 28 -6.928 7.388 -5.366 1.00 1.79 C ATOM 405 CE LYS A 28 -7.664 8.378 -4.477 1.00 1.94 C ATOM 406 NZ LYS A 28 -9.051 8.627 -4.953 1.00 1.65 N ATOM 0 H LYS A 28 -8.795 3.686 -2.253 1.00 0.61 H new ATOM 0 HA LYS A 28 -7.085 3.430 -4.621 1.00 0.68 H new ATOM 0 HB2 LYS A 28 -7.561 5.939 -3.038 1.00 0.84 H new ATOM 0 HB3 LYS A 28 -5.960 5.603 -3.667 1.00 0.84 H new ATOM 0 HG2 LYS A 28 -7.044 5.326 -5.966 1.00 1.18 H new ATOM 0 HG3 LYS A 28 -8.522 5.947 -5.258 1.00 1.18 H new ATOM 0 HD2 LYS A 28 -5.861 7.426 -5.146 1.00 1.79 H new ATOM 0 HD3 LYS A 28 -7.049 7.678 -6.410 1.00 1.79 H new ATOM 0 HE2 LYS A 28 -7.694 7.997 -3.456 1.00 1.94 H new ATOM 0 HE3 LYS A 28 -7.115 9.319 -4.450 1.00 1.94 H new ATOM 0 HZ1 LYS A 28 -9.472 9.404 -4.405 1.00 1.65 H new ATOM 0 HZ2 LYS A 28 -9.031 8.885 -5.960 1.00 1.65 H new ATOM 0 HZ3 LYS A 28 -9.621 7.766 -4.827 1.00 1.65 H new ATOM 420 N CYS A 29 -5.074 3.518 -2.800 1.00 0.58 N ATOM 421 CA CYS A 29 -4.084 3.114 -1.826 1.00 0.56 C ATOM 422 C CYS A 29 -3.225 4.295 -1.440 1.00 0.50 C ATOM 423 O CYS A 29 -2.940 5.164 -2.265 1.00 0.56 O ATOM 424 CB CYS A 29 -3.205 1.987 -2.369 1.00 0.83 C ATOM 425 SG CYS A 29 -1.821 1.523 -1.281 1.00 1.23 S ATOM 0 H CYS A 29 -4.683 3.948 -3.639 1.00 0.58 H new ATOM 0 HA CYS A 29 -4.608 2.744 -0.944 1.00 0.56 H new ATOM 0 HB2 CYS A 29 -3.827 1.108 -2.541 1.00 0.83 H new ATOM 0 HB3 CYS A 29 -2.805 2.289 -3.337 1.00 0.83 H new ATOM 430 N LYS A 30 -2.824 4.322 -0.190 1.00 0.51 N ATOM 431 CA LYS A 30 -1.988 5.378 0.322 1.00 0.56 C ATOM 432 C LYS A 30 -0.867 4.772 1.137 1.00 0.62 C ATOM 433 O LYS A 30 -0.935 4.682 2.361 1.00 0.90 O ATOM 434 CB LYS A 30 -2.806 6.332 1.167 1.00 0.66 C ATOM 435 CG LYS A 30 -2.208 7.727 1.291 1.00 0.79 C ATOM 436 CD LYS A 30 -0.957 7.740 2.158 1.00 1.31 C ATOM 437 CE LYS A 30 0.019 8.800 1.700 1.00 1.99 C ATOM 438 NZ LYS A 30 0.407 8.604 0.278 1.00 2.72 N ATOM 0 H LYS A 30 -3.069 3.611 0.499 1.00 0.51 H new ATOM 0 HA LYS A 30 -1.563 5.942 -0.508 1.00 0.56 H new ATOM 0 HB2 LYS A 30 -3.805 6.414 0.738 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -2.921 5.908 2.165 1.00 0.66 H new ATOM 0 HG2 LYS A 30 -1.964 8.106 0.298 1.00 0.79 H new ATOM 0 HG3 LYS A 30 -2.950 8.402 1.717 1.00 0.79 H new ATOM 0 HD2 LYS A 30 -1.234 7.922 3.196 1.00 1.31 H new ATOM 0 HD3 LYS A 30 -0.478 6.762 2.123 1.00 1.31 H new ATOM 0 HE2 LYS A 30 -0.428 9.786 1.824 1.00 1.99 H new ATOM 0 HE3 LYS A 30 0.909 8.773 2.328 1.00 1.99 H new ATOM 0 HZ1 LYS A 30 1.380 8.943 0.134 1.00 2.72 H new ATOM 0 HZ2 LYS A 30 0.353 7.593 0.040 1.00 2.72 H new ATOM 0 HZ3 LYS A 30 -0.240 9.139 -0.335 1.00 2.72 H new ATOM 452 N CYS A 31 0.141 4.345 0.449 1.00 0.48 N ATOM 453 CA CYS A 31 1.302 3.764 1.092 1.00 0.49 C ATOM 454 C CYS A 31 2.348 4.825 1.357 1.00 0.56 C ATOM 455 O CYS A 31 2.171 6.001 1.023 1.00 0.69 O ATOM 456 CB CYS A 31 1.901 2.619 0.258 1.00 0.62 C ATOM 457 SG CYS A 31 3.359 1.810 1.007 1.00 1.39 S ATOM 0 H CYS A 31 0.195 4.383 -0.569 1.00 0.48 H new ATOM 0 HA CYS A 31 0.974 3.344 2.043 1.00 0.49 H new ATOM 0 HB2 CYS A 31 1.130 1.866 0.092 1.00 0.62 H new ATOM 0 HB3 CYS A 31 2.181 3.009 -0.721 1.00 0.62 H new ATOM 462 N ASN A 32 3.426 4.394 1.971 1.00 0.64 N ATOM 463 CA ASN A 32 4.565 5.256 2.254 1.00 0.87 C ATOM 464 C ASN A 32 5.369 5.468 0.974 1.00 1.12 C ATOM 465 O ASN A 32 6.534 5.081 0.870 1.00 1.42 O ATOM 466 CB ASN A 32 5.448 4.644 3.349 1.00 1.14 C ATOM 467 CG ASN A 32 6.502 5.610 3.858 1.00 1.58 C ATOM 468 OD1 ASN A 32 6.269 6.815 3.940 1.00 2.12 O ATOM 469 ND2 ASN A 32 7.671 5.093 4.205 1.00 1.83 N ATOM 0 H ASN A 32 3.544 3.433 2.292 1.00 0.64 H new ATOM 0 HA ASN A 32 4.203 6.219 2.615 1.00 0.87 H new ATOM 0 HB2 ASN A 32 4.820 4.326 4.181 1.00 1.14 H new ATOM 0 HB3 ASN A 32 5.937 3.751 2.959 1.00 1.14 H new ATOM 0 HD21 ASN A 32 8.413 5.699 4.554 1.00 1.83 H new ATOM 0 HD22 ASN A 32 7.829 4.089 4.124 1.00 1.83 H new