USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 139 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 14 SER OG : rot -51:sc= 0.734 USER MOD Set 1.2: A 20 ASN : amide:sc= -0.208 K(o=0.53,f=-2.8!) USER MOD Single : A 6 LYS NZ :NH3+ -152:sc= 2.28 (180deg=1.27) USER MOD Single : A 9 THR OG1 : rot -65:sc= 1.47 USER MOD Single : A 16 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.037) USER MOD Single : A 25 ASN : amide:sc= -0.229 K(o=-0.23,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 45 N ALA A 4 -7.687 -3.679 0.808 1.00 0.00 N ATOM 46 CA ALA A 4 -6.238 -3.772 0.921 1.00 0.00 C ATOM 47 C ALA A 4 -5.534 -3.462 -0.410 1.00 0.00 C ATOM 48 O ALA A 4 -5.181 -4.351 -1.182 1.00 0.00 O ATOM 49 CB ALA A 4 -5.839 -5.123 1.524 1.00 0.00 C ATOM 0 HA ALA A 4 -5.892 -3.001 1.609 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.753 -5.180 1.603 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.281 -5.224 2.515 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.199 -5.928 0.883 1.00 0.00 H new ATOM 55 N ILE A 5 -5.305 -2.171 -0.658 1.00 0.00 N ATOM 56 CA ILE A 5 -4.609 -1.652 -1.831 1.00 0.00 C ATOM 57 C ILE A 5 -3.215 -2.287 -1.930 1.00 0.00 C ATOM 58 O ILE A 5 -2.374 -2.034 -1.068 1.00 0.00 O ATOM 59 CB ILE A 5 -4.517 -0.116 -1.697 1.00 0.00 C ATOM 60 CG1 ILE A 5 -5.917 0.531 -1.697 1.00 0.00 C ATOM 61 CG2 ILE A 5 -3.666 0.503 -2.815 1.00 0.00 C ATOM 62 CD1 ILE A 5 -5.934 1.827 -0.883 1.00 0.00 C ATOM 0 H ILE A 5 -5.611 -1.434 -0.023 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.151 -1.901 -2.743 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.033 0.085 -0.741 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.223 0.740 -2.722 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.643 -0.169 -1.284 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.626 1.585 -2.685 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -2.656 0.095 -2.772 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.111 0.270 -3.782 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -6.936 2.257 -0.904 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.653 1.613 0.148 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.226 2.536 -1.313 1.00 0.00 H new ATOM 73 N LYS A 6 -2.963 -3.108 -2.960 1.00 0.00 N ATOM 74 CA LYS A 6 -1.641 -3.683 -3.190 1.00 0.00 C ATOM 75 C LYS A 6 -0.611 -2.609 -3.565 1.00 0.00 C ATOM 76 O LYS A 6 -0.968 -1.512 -3.993 1.00 0.00 O ATOM 77 CB LYS A 6 -1.686 -4.851 -4.197 1.00 0.00 C ATOM 78 CG LYS A 6 -2.059 -6.216 -3.579 1.00 0.00 C ATOM 79 CD LYS A 6 -0.988 -6.697 -2.581 1.00 0.00 C ATOM 80 CE LYS A 6 -1.153 -8.122 -2.037 1.00 0.00 C ATOM 81 NZ LYS A 6 -0.628 -8.240 -0.652 1.00 0.00 N ATOM 0 H LYS A 6 -3.664 -3.386 -3.646 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.305 -4.113 -2.246 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.406 -4.612 -4.979 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.711 -4.938 -4.677 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.020 -6.136 -3.072 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.177 -6.955 -4.371 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.014 -6.627 -3.065 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.974 -6.008 -1.736 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.207 -8.399 -2.052 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.630 -8.824 -2.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.311 -9.216 -0.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.174 -7.589 -0.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.379 -7.997 0.026 1.00 0.00 H new ATOM 91 N CYS A 7 0.665 -2.926 -3.331 1.00 0.00 N ATOM 92 CA CYS A 7 1.779 -1.992 -3.270 1.00 0.00 C ATOM 93 C CYS A 7 3.062 -2.801 -3.409 1.00 0.00 C ATOM 94 O CYS A 7 3.313 -3.673 -2.579 1.00 0.00 O ATOM 95 CB CYS A 7 1.730 -1.319 -1.897 1.00 0.00 C ATOM 96 SG CYS A 7 2.982 -0.087 -1.466 1.00 0.00 S ATOM 0 H CYS A 7 0.958 -3.890 -3.172 1.00 0.00 H new ATOM 0 HA CYS A 7 1.733 -1.238 -4.056 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.755 -0.841 -1.802 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.774 -2.107 -1.145 1.00 0.00 H new ATOM 100 N ALA A 8 3.857 -2.556 -4.450 1.00 0.00 N ATOM 101 CA ALA A 8 5.164 -3.175 -4.610 1.00 0.00 C ATOM 102 C ALA A 8 6.247 -2.221 -4.108 1.00 0.00 C ATOM 103 O ALA A 8 7.254 -2.662 -3.559 1.00 0.00 O ATOM 104 CB ALA A 8 5.383 -3.529 -6.084 1.00 0.00 C ATOM 0 H ALA A 8 3.608 -1.919 -5.207 1.00 0.00 H new ATOM 0 HA ALA A 8 5.216 -4.092 -4.023 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.362 -3.993 -6.205 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.609 -4.224 -6.410 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.334 -2.622 -6.687 1.00 0.00 H new ATOM 110 N THR A 9 6.043 -0.918 -4.318 1.00 0.00 N ATOM 111 CA THR A 9 7.043 0.119 -4.149 1.00 0.00 C ATOM 112 C THR A 9 6.537 1.255 -3.258 1.00 0.00 C ATOM 113 O THR A 9 5.334 1.494 -3.133 1.00 0.00 O ATOM 114 CB THR A 9 7.381 0.680 -5.537 1.00 0.00 C ATOM 115 OG1 THR A 9 6.203 1.155 -6.163 1.00 0.00 O ATOM 116 CG2 THR A 9 8.038 -0.372 -6.435 1.00 0.00 C ATOM 0 H THR A 9 5.141 -0.551 -4.621 1.00 0.00 H new ATOM 0 HA THR A 9 7.921 -0.312 -3.668 1.00 0.00 H new ATOM 0 HB THR A 9 8.090 1.496 -5.396 1.00 0.00 H new ATOM 0 HG1 THR A 9 5.599 0.403 -6.337 1.00 0.00 H new ATOM 0 HG21 THR A 9 8.260 0.067 -7.407 1.00 0.00 H new ATOM 0 HG22 THR A 9 8.963 -0.718 -5.973 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.359 -1.215 -6.564 1.00 0.00 H new ATOM 124 N ASP A 10 7.488 2.014 -2.712 1.00 0.00 N ATOM 125 CA ASP A 10 7.320 3.412 -2.337 1.00 0.00 C ATOM 126 C ASP A 10 6.428 4.138 -3.357 1.00 0.00 C ATOM 127 O ASP A 10 5.384 4.670 -2.985 1.00 0.00 O ATOM 128 CB ASP A 10 8.714 4.054 -2.256 1.00 0.00 C ATOM 129 CG ASP A 10 9.561 3.645 -3.455 1.00 0.00 C ATOM 130 OD1 ASP A 10 10.068 2.505 -3.404 1.00 0.00 O ATOM 131 OD2 ASP A 10 9.511 4.380 -4.462 1.00 0.00 O ATOM 0 H ASP A 10 8.423 1.659 -2.514 1.00 0.00 H new ATOM 0 HA ASP A 10 6.827 3.489 -1.368 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.620 5.139 -2.223 1.00 0.00 H new ATOM 0 HB3 ASP A 10 9.208 3.749 -1.333 1.00 0.00 H new ATOM 135 N ALA A 11 6.828 4.153 -4.634 1.00 0.00 N ATOM 136 CA ALA A 11 6.086 4.748 -5.735 1.00 0.00 C ATOM 137 C ALA A 11 4.588 4.425 -5.688 1.00 0.00 C ATOM 138 O ALA A 11 3.785 5.349 -5.785 1.00 0.00 O ATOM 139 CB ALA A 11 6.714 4.368 -7.079 1.00 0.00 C ATOM 0 H ALA A 11 7.709 3.735 -4.932 1.00 0.00 H new ATOM 0 HA ALA A 11 6.157 5.830 -5.622 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.144 4.823 -7.889 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.743 4.726 -7.114 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.703 3.284 -7.192 1.00 0.00 H new ATOM 145 N ASP A 12 4.202 3.151 -5.539 1.00 0.00 N ATOM 146 CA ASP A 12 2.790 2.763 -5.499 1.00 0.00 C ATOM 147 C ASP A 12 2.026 3.565 -4.445 1.00 0.00 C ATOM 148 O ASP A 12 1.012 4.196 -4.748 1.00 0.00 O ATOM 149 CB ASP A 12 2.616 1.265 -5.213 1.00 0.00 C ATOM 150 CG ASP A 12 3.124 0.383 -6.336 1.00 0.00 C ATOM 151 OD1 ASP A 12 2.577 0.490 -7.451 1.00 0.00 O ATOM 152 OD2 ASP A 12 4.058 -0.397 -6.043 1.00 0.00 O ATOM 0 H ASP A 12 4.852 2.371 -5.444 1.00 0.00 H new ATOM 0 HA ASP A 12 2.382 2.980 -6.486 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.144 1.013 -4.294 1.00 0.00 H new ATOM 0 HB3 ASP A 12 1.560 1.054 -5.042 1.00 0.00 H new ATOM 156 N CYS A 13 2.513 3.544 -3.199 1.00 0.00 N ATOM 157 CA CYS A 13 1.923 4.362 -2.144 1.00 0.00 C ATOM 158 C CYS A 13 1.944 5.825 -2.575 1.00 0.00 C ATOM 159 O CYS A 13 0.904 6.481 -2.590 1.00 0.00 O ATOM 160 CB CYS A 13 2.659 4.214 -0.806 1.00 0.00 C ATOM 161 SG CYS A 13 2.215 2.827 0.270 1.00 0.00 S ATOM 0 H CYS A 13 3.306 2.975 -2.903 1.00 0.00 H new ATOM 0 HA CYS A 13 0.900 4.018 -1.992 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.725 4.141 -1.020 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.510 5.134 -0.241 1.00 0.00 H new ATOM 165 N SER A 14 3.116 6.316 -2.980 1.00 0.00 N ATOM 166 CA SER A 14 3.411 7.699 -3.352 1.00 0.00 C ATOM 167 C SER A 14 2.792 8.118 -4.697 1.00 0.00 C ATOM 168 O SER A 14 3.393 8.897 -5.440 1.00 0.00 O ATOM 169 CB SER A 14 4.938 7.856 -3.380 1.00 0.00 C ATOM 170 OG SER A 14 5.329 9.205 -3.576 1.00 0.00 O ATOM 0 H SER A 14 3.938 5.718 -3.062 1.00 0.00 H new ATOM 0 HA SER A 14 2.959 8.361 -2.613 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.358 7.489 -2.443 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.352 7.239 -4.178 1.00 0.00 H new ATOM 0 HG SER A 14 4.857 9.573 -4.352 1.00 0.00 H new ATOM 175 N ARG A 15 1.586 7.639 -4.989 1.00 0.00 N ATOM 176 CA ARG A 15 0.732 8.039 -6.095 1.00 0.00 C ATOM 177 C ARG A 15 -0.663 8.251 -5.519 1.00 0.00 C ATOM 178 O ARG A 15 -1.259 9.309 -5.697 1.00 0.00 O ATOM 179 CB ARG A 15 0.714 6.937 -7.167 1.00 0.00 C ATOM 180 CG ARG A 15 2.024 6.846 -7.958 1.00 0.00 C ATOM 181 CD ARG A 15 2.083 7.863 -9.105 1.00 0.00 C ATOM 182 NE ARG A 15 3.358 7.771 -9.839 1.00 0.00 N ATOM 183 CZ ARG A 15 3.682 6.810 -10.720 1.00 0.00 C ATOM 184 NH1 ARG A 15 2.814 5.828 -10.986 1.00 0.00 N ATOM 185 NH2 ARG A 15 4.872 6.838 -11.331 1.00 0.00 N ATOM 0 H ARG A 15 1.154 6.912 -4.419 1.00 0.00 H new ATOM 0 HA ARG A 15 1.095 8.952 -6.568 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.517 5.977 -6.689 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.108 7.124 -7.858 1.00 0.00 H new ATOM 0 HG2 ARG A 15 2.865 7.012 -7.285 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.133 5.839 -8.362 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.253 7.690 -9.790 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.962 8.870 -8.707 1.00 0.00 H new ATOM 0 HE ARG A 15 4.052 8.498 -9.663 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.907 5.809 -10.520 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.059 5.098 -11.655 1.00 0.00 H new ATOM 0 HH21 ARG A 15 5.532 7.589 -11.128 1.00 0.00 H new ATOM 0 HH22 ARG A 15 5.119 6.109 -12.000 1.00 0.00 H new ATOM 196 N LYS A 16 -1.183 7.235 -4.821 1.00 0.00 N ATOM 197 CA LYS A 16 -2.529 7.260 -4.271 1.00 0.00 C ATOM 198 C LYS A 16 -2.575 7.929 -2.892 1.00 0.00 C ATOM 199 O LYS A 16 -3.587 8.543 -2.553 1.00 0.00 O ATOM 200 CB LYS A 16 -3.072 5.826 -4.220 1.00 0.00 C ATOM 201 CG LYS A 16 -4.582 5.816 -3.946 1.00 0.00 C ATOM 202 CD LYS A 16 -5.102 4.374 -3.907 1.00 0.00 C ATOM 203 CE LYS A 16 -6.627 4.303 -3.733 1.00 0.00 C ATOM 204 NZ LYS A 16 -7.092 4.971 -2.499 1.00 0.00 N ATOM 0 H LYS A 16 -0.675 6.373 -4.625 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.163 7.864 -4.920 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.867 5.323 -5.165 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.554 5.265 -3.442 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.790 6.312 -2.998 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.104 6.378 -4.721 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.821 3.865 -4.829 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.621 3.840 -3.088 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.109 4.765 -4.595 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.938 3.259 -3.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.118 4.835 -2.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.604 4.561 -1.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.881 5.988 -2.554 1.00 0.00 H new ATOM 214 N CYS A 17 -1.534 7.754 -2.071 1.00 0.00 N ATOM 215 CA CYS A 17 -1.528 8.133 -0.662 1.00 0.00 C ATOM 216 C CYS A 17 -0.252 8.907 -0.316 1.00 0.00 C ATOM 217 O CYS A 17 0.826 8.310 -0.291 1.00 0.00 O ATOM 218 CB CYS A 17 -1.646 6.874 0.198 1.00 0.00 C ATOM 219 SG CYS A 17 -1.700 7.228 1.969 1.00 0.00 S ATOM 0 H CYS A 17 -0.656 7.336 -2.378 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.377 8.786 -0.461 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.547 6.331 -0.086 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.800 6.219 -0.010 1.00 0.00 H new ATOM 223 N PRO A 18 -0.331 10.228 -0.077 1.00 0.00 N ATOM 224 CA PRO A 18 0.840 11.049 0.191 1.00 0.00 C ATOM 225 C PRO A 18 1.392 10.775 1.593 1.00 0.00 C ATOM 226 O PRO A 18 0.862 9.955 2.341 1.00 0.00 O ATOM 227 CB PRO A 18 0.362 12.494 0.019 1.00 0.00 C ATOM 228 CG PRO A 18 -1.103 12.420 0.443 1.00 0.00 C ATOM 229 CD PRO A 18 -1.539 11.040 -0.054 1.00 0.00 C ATOM 0 HA PRO A 18 1.666 10.830 -0.485 1.00 0.00 H new ATOM 0 HB2 PRO A 18 0.929 13.184 0.643 1.00 0.00 H new ATOM 0 HB3 PRO A 18 0.468 12.835 -1.011 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.215 12.513 1.523 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -1.694 13.216 -0.009 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.290 10.606 0.606 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -1.986 11.105 -1.046 1.00 0.00 H new ATOM 234 N GLY A 19 2.487 11.456 1.947 1.00 0.00 N ATOM 235 CA GLY A 19 3.221 11.188 3.178 1.00 0.00 C ATOM 236 C GLY A 19 3.953 9.844 3.107 1.00 0.00 C ATOM 237 O GLY A 19 4.261 9.254 4.138 1.00 0.00 O ATOM 0 H GLY A 19 2.886 12.208 1.385 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.940 11.987 3.357 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.531 11.185 4.022 1.00 0.00 H new ATOM 241 N ASN A 20 4.230 9.390 1.879 1.00 0.00 N ATOM 242 CA ASN A 20 4.974 8.200 1.481 1.00 0.00 C ATOM 243 C ASN A 20 5.070 7.106 2.547 1.00 0.00 C ATOM 244 O ASN A 20 6.171 6.787 3.001 1.00 0.00 O ATOM 245 CB ASN A 20 6.346 8.630 0.937 1.00 0.00 C ATOM 246 CG ASN A 20 6.184 9.436 -0.352 1.00 0.00 C ATOM 247 OD1 ASN A 20 5.298 10.283 -0.452 1.00 0.00 O ATOM 248 ND2 ASN A 20 6.985 9.145 -1.369 1.00 0.00 N ATOM 0 H ASN A 20 3.903 9.903 1.060 1.00 0.00 H new ATOM 0 HA ASN A 20 4.403 7.712 0.691 1.00 0.00 H new ATOM 0 HB2 ASN A 20 6.868 9.228 1.684 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.960 7.750 0.747 1.00 0.00 H new ATOM 0 HD21 ASN A 20 6.874 9.628 -2.260 1.00 0.00 H new ATOM 0 HD22 ASN A 20 7.712 8.438 -1.259 1.00 0.00 H new ATOM 254 N PRO A 21 3.944 6.480 2.924 1.00 0.00 N ATOM 255 CA PRO A 21 3.968 5.288 3.753 1.00 0.00 C ATOM 256 C PRO A 21 4.596 4.123 2.972 1.00 0.00 C ATOM 257 O PRO A 21 4.660 4.167 1.745 1.00 0.00 O ATOM 258 CB PRO A 21 2.504 5.015 4.111 1.00 0.00 C ATOM 259 CG PRO A 21 1.727 5.630 2.947 1.00 0.00 C ATOM 260 CD PRO A 21 2.583 6.822 2.531 1.00 0.00 C ATOM 0 HA PRO A 21 4.569 5.411 4.654 1.00 0.00 H new ATOM 0 HB2 PRO A 21 2.307 3.947 4.205 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.232 5.474 5.061 1.00 0.00 H new ATOM 0 HG2 PRO A 21 1.604 4.921 2.129 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.728 5.941 3.252 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.517 6.997 1.457 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.250 7.735 3.024 1.00 0.00 H new ATOM 265 N PRO A 22 5.075 3.079 3.667 1.00 0.00 N ATOM 266 CA PRO A 22 5.676 1.914 3.040 1.00 0.00 C ATOM 267 C PRO A 22 4.608 0.915 2.573 1.00 0.00 C ATOM 268 O PRO A 22 3.431 1.021 2.922 1.00 0.00 O ATOM 269 CB PRO A 22 6.545 1.297 4.139 1.00 0.00 C ATOM 270 CG PRO A 22 5.746 1.607 5.407 1.00 0.00 C ATOM 271 CD PRO A 22 5.184 2.998 5.115 1.00 0.00 C ATOM 0 HA PRO A 22 6.246 2.179 2.150 1.00 0.00 H new ATOM 0 HB2 PRO A 22 6.679 0.225 3.996 1.00 0.00 H new ATOM 0 HB3 PRO A 22 7.540 1.742 4.167 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.954 0.877 5.576 1.00 0.00 H new ATOM 0 HG3 PRO A 22 6.378 1.603 6.295 1.00 0.00 H new ATOM 0 HD2 PRO A 22 4.213 3.136 5.590 1.00 0.00 H new ATOM 0 HD3 PRO A 22 5.842 3.776 5.503 1.00 0.00 H new ATOM 276 N CYS A 23 5.045 -0.108 1.831 1.00 0.00 N ATOM 277 CA CYS A 23 4.251 -1.307 1.603 1.00 0.00 C ATOM 278 C CYS A 23 4.461 -2.249 2.796 1.00 0.00 C ATOM 279 O CYS A 23 5.571 -2.343 3.314 1.00 0.00 O ATOM 280 CB CYS A 23 4.667 -2.027 0.312 1.00 0.00 C ATOM 281 SG CYS A 23 4.798 -1.079 -1.228 1.00 0.00 S ATOM 0 H CYS A 23 5.957 -0.123 1.375 1.00 0.00 H new ATOM 0 HA CYS A 23 3.204 -1.022 1.500 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.636 -2.493 0.494 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.953 -2.833 0.141 1.00 0.00 H new ATOM 285 N ARG A 24 3.417 -2.964 3.222 1.00 0.00 N ATOM 286 CA ARG A 24 3.447 -3.949 4.297 1.00 0.00 C ATOM 287 C ARG A 24 2.646 -5.159 3.817 1.00 0.00 C ATOM 288 O ARG A 24 1.495 -5.000 3.417 1.00 0.00 O ATOM 289 CB ARG A 24 2.845 -3.316 5.557 1.00 0.00 C ATOM 290 CG ARG A 24 2.952 -4.232 6.781 1.00 0.00 C ATOM 291 CD ARG A 24 2.409 -3.511 8.023 1.00 0.00 C ATOM 292 NE ARG A 24 2.531 -4.349 9.227 1.00 0.00 N ATOM 293 CZ ARG A 24 2.167 -3.970 10.464 1.00 0.00 C ATOM 294 NH1 ARG A 24 1.639 -2.757 10.661 1.00 0.00 N ATOM 295 NH2 ARG A 24 2.333 -4.805 11.497 1.00 0.00 N ATOM 0 H ARG A 24 2.490 -2.865 2.807 1.00 0.00 H new ATOM 0 HA ARG A 24 4.459 -4.269 4.545 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.354 -2.375 5.766 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.797 -3.078 5.375 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.391 -5.150 6.609 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.991 -4.519 6.942 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.953 -2.578 8.171 1.00 0.00 H new ATOM 0 HD3 ARG A 24 1.363 -3.249 7.865 1.00 0.00 H new ATOM 0 HE ARG A 24 2.920 -5.285 9.114 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.513 -2.121 9.873 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.362 -2.468 11.599 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.736 -5.730 11.346 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.056 -4.517 12.435 1.00 0.00 H new ATOM 306 N ASN A 25 3.257 -6.350 3.767 1.00 0.00 N ATOM 307 CA ASN A 25 2.703 -7.517 3.069 1.00 0.00 C ATOM 308 C ASN A 25 2.290 -7.132 1.636 1.00 0.00 C ATOM 309 O ASN A 25 1.253 -7.532 1.099 1.00 0.00 O ATOM 310 CB ASN A 25 1.572 -8.152 3.892 1.00 0.00 C ATOM 311 CG ASN A 25 1.039 -9.449 3.280 1.00 0.00 C ATOM 312 OD1 ASN A 25 1.649 -10.039 2.396 1.00 0.00 O ATOM 313 ND2 ASN A 25 -0.110 -9.919 3.761 1.00 0.00 N ATOM 0 H ASN A 25 4.156 -6.532 4.213 1.00 0.00 H new ATOM 0 HA ASN A 25 3.468 -8.287 2.971 1.00 0.00 H new ATOM 0 HB2 ASN A 25 1.934 -8.355 4.900 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.754 -7.438 3.985 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.500 -10.787 3.394 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.601 -9.411 4.497 1.00 0.00 H new ATOM 319 N GLY A 26 3.124 -6.294 1.020 1.00 0.00 N ATOM 320 CA GLY A 26 2.883 -5.718 -0.286 1.00 0.00 C ATOM 321 C GLY A 26 1.546 -4.975 -0.385 1.00 0.00 C ATOM 322 O GLY A 26 0.989 -4.909 -1.472 1.00 0.00 O ATOM 0 H GLY A 26 4.007 -5.995 1.434 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.692 -5.028 -0.526 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.907 -6.510 -1.034 1.00 0.00 H new ATOM 326 N PHE A 27 1.010 -4.440 0.720 1.00 0.00 N ATOM 327 CA PHE A 27 -0.184 -3.598 0.738 1.00 0.00 C ATOM 328 C PHE A 27 0.220 -2.206 1.214 1.00 0.00 C ATOM 329 O PHE A 27 1.008 -2.102 2.149 1.00 0.00 O ATOM 330 CB PHE A 27 -1.244 -4.176 1.684 1.00 0.00 C ATOM 331 CG PHE A 27 -1.810 -5.532 1.303 1.00 0.00 C ATOM 332 CD1 PHE A 27 -2.676 -5.634 0.203 1.00 0.00 C ATOM 333 CD2 PHE A 27 -1.681 -6.622 2.183 1.00 0.00 C ATOM 334 CE1 PHE A 27 -3.440 -6.797 0.000 1.00 0.00 C ATOM 335 CE2 PHE A 27 -2.440 -7.791 1.983 1.00 0.00 C ATOM 336 CZ PHE A 27 -3.337 -7.870 0.901 1.00 0.00 C ATOM 0 H PHE A 27 1.408 -4.587 1.647 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.611 -3.554 -0.264 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.809 -4.253 2.680 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -2.069 -3.466 1.750 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.756 -4.812 -0.493 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.996 -6.562 3.016 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.105 -6.865 -0.848 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.334 -8.626 2.659 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.944 -8.753 0.764 1.00 0.00 H new ATOM 345 N CYS A 28 -0.281 -1.139 0.589 1.00 0.00 N ATOM 346 CA CYS A 28 0.145 0.209 0.953 1.00 0.00 C ATOM 347 C CYS A 28 -0.317 0.539 2.371 1.00 0.00 C ATOM 348 O CYS A 28 -1.520 0.534 2.632 1.00 0.00 O ATOM 349 CB CYS A 28 -0.389 1.270 -0.014 1.00 0.00 C ATOM 350 SG CYS A 28 0.145 2.915 0.504 1.00 0.00 S ATOM 0 H CYS A 28 -0.972 -1.182 -0.160 1.00 0.00 H new ATOM 0 HA CYS A 28 1.233 0.226 0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.031 1.065 -1.023 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.478 1.227 -0.047 1.00 0.00 H new ATOM 354 N ALA A 29 0.609 0.840 3.288 1.00 0.00 N ATOM 355 CA ALA A 29 0.273 1.128 4.680 1.00 0.00 C ATOM 356 C ALA A 29 -0.275 2.554 4.835 1.00 0.00 C ATOM 357 O ALA A 29 0.205 3.328 5.663 1.00 0.00 O ATOM 358 CB ALA A 29 1.510 0.889 5.555 1.00 0.00 C ATOM 0 H ALA A 29 1.607 0.890 3.084 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.520 0.456 5.009 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.266 1.102 6.596 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.826 -0.150 5.462 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.318 1.545 5.230 1.00 0.00 H new ATOM 364 N CYS A 30 -1.307 2.902 4.059 1.00 0.00 N ATOM 365 CA CYS A 30 -1.925 4.223 4.068 1.00 0.00 C ATOM 366 C CYS A 30 -2.817 4.377 5.304 1.00 0.00 C ATOM 367 O CYS A 30 -4.039 4.453 5.209 1.00 0.00 O ATOM 368 CB CYS A 30 -2.717 4.437 2.777 1.00 0.00 C ATOM 369 SG CYS A 30 -3.352 6.121 2.596 1.00 0.00 S ATOM 0 H CYS A 30 -1.741 2.259 3.397 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.149 4.987 4.118 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.079 4.204 1.925 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.552 3.737 2.751 1.00 0.00 H new