USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 141 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -2.85! X(o=-2.9!,f=-2.5) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0204 X(o=-0.02,f=-0.24) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N PRO A 5 7.795 2.605 -8.742 1.00 0.00 N ATOM 63 CA PRO A 5 8.934 1.779 -9.155 1.00 0.00 C ATOM 64 C PRO A 5 10.242 2.562 -9.168 1.00 0.00 C ATOM 65 O PRO A 5 10.261 3.789 -9.078 1.00 0.00 O ATOM 66 CB PRO A 5 8.558 1.341 -10.573 1.00 0.00 C ATOM 67 CG PRO A 5 7.630 2.398 -11.062 1.00 0.00 C ATOM 68 CD PRO A 5 6.869 2.873 -9.855 1.00 0.00 C ATOM 0 HA PRO A 5 9.106 0.949 -8.470 1.00 0.00 H new ATOM 0 HB2 PRO A 5 9.439 1.262 -11.210 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.078 0.363 -10.571 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.181 3.218 -11.523 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.953 2.003 -11.819 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.622 3.932 -9.927 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.929 2.334 -9.735 1.00 0.00 H new ATOM 76 N PRO A 6 11.365 1.837 -9.284 1.00 0.00 N ATOM 77 CA PRO A 6 12.699 2.443 -9.312 1.00 0.00 C ATOM 78 C PRO A 6 12.954 3.223 -10.598 1.00 0.00 C ATOM 79 O PRO A 6 12.121 3.234 -11.504 1.00 0.00 O ATOM 80 CB PRO A 6 13.639 1.238 -9.223 1.00 0.00 C ATOM 81 CG PRO A 6 12.849 0.100 -9.772 1.00 0.00 C ATOM 82 CD PRO A 6 11.418 0.369 -9.395 1.00 0.00 C ATOM 0 HA PRO A 6 12.835 3.167 -8.508 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.549 1.403 -9.799 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.943 1.049 -8.194 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.961 0.033 -10.854 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.190 -0.848 -9.357 1.00 0.00 H new ATOM 0 HD2 PRO A 6 10.727 -0.002 -10.151 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.152 -0.115 -8.455 1.00 0.00 H new ATOM 90 N CYS A 7 14.111 3.874 -10.670 1.00 0.00 N ATOM 91 CA CYS A 7 14.476 4.657 -11.844 1.00 0.00 C ATOM 92 C CYS A 7 14.752 3.748 -13.039 1.00 0.00 C ATOM 93 O CYS A 7 14.651 2.525 -12.939 1.00 0.00 O ATOM 94 CB CYS A 7 15.707 5.516 -11.548 1.00 0.00 C ATOM 95 SG CYS A 7 15.319 7.162 -10.872 1.00 0.00 S ATOM 0 H CYS A 7 14.812 3.874 -9.929 1.00 0.00 H new ATOM 0 HA CYS A 7 13.638 5.309 -12.091 1.00 0.00 H new ATOM 0 HB2 CYS A 7 16.345 4.986 -10.841 1.00 0.00 H new ATOM 0 HB3 CYS A 7 16.281 5.638 -12.466 1.00 0.00 H new ATOM 100 N ARG A 8 15.100 4.356 -14.169 1.00 0.00 N ATOM 101 CA ARG A 8 15.389 3.602 -15.383 1.00 0.00 C ATOM 102 C ARG A 8 16.450 2.537 -15.122 1.00 0.00 C ATOM 103 O ARG A 8 17.005 2.453 -14.026 1.00 0.00 O ATOM 104 CB ARG A 8 15.859 4.545 -16.493 1.00 0.00 C ATOM 105 CG ARG A 8 14.721 5.188 -17.268 1.00 0.00 C ATOM 106 CD ARG A 8 15.236 6.214 -18.266 1.00 0.00 C ATOM 107 NE ARG A 8 14.348 6.353 -19.416 1.00 0.00 N ATOM 108 CZ ARG A 8 14.336 5.509 -20.442 1.00 0.00 C ATOM 109 NH1 ARG A 8 15.162 4.472 -20.461 1.00 0.00 N ATOM 110 NH2 ARG A 8 13.498 5.703 -21.453 1.00 0.00 N ATOM 0 H ARG A 8 15.188 5.367 -14.269 1.00 0.00 H new ATOM 0 HA ARG A 8 14.472 3.106 -15.700 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.477 5.329 -16.055 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.491 3.990 -17.186 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.157 4.418 -17.794 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.032 5.669 -16.573 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.342 7.179 -17.771 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.228 5.921 -18.608 1.00 0.00 H new ATOM 0 HE ARG A 8 13.701 7.141 -19.433 1.00 0.00 H new ATOM 0 HH11 ARG A 8 15.809 4.321 -19.687 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.151 3.825 -21.250 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.862 6.501 -21.443 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.490 5.054 -22.240 1.00 0.00 H new ATOM 124 N PHE A 9 16.728 1.725 -16.137 1.00 0.00 N ATOM 125 CA PHE A 9 17.721 0.664 -16.017 1.00 0.00 C ATOM 126 C PHE A 9 19.080 1.233 -15.619 1.00 0.00 C ATOM 127 O PHE A 9 19.682 2.011 -16.360 1.00 0.00 O ATOM 128 CB PHE A 9 17.843 -0.100 -17.337 1.00 0.00 C ATOM 129 CG PHE A 9 18.895 -1.173 -17.313 1.00 0.00 C ATOM 130 CD1 PHE A 9 18.811 -2.224 -16.414 1.00 0.00 C ATOM 131 CD2 PHE A 9 19.966 -1.131 -18.191 1.00 0.00 C ATOM 132 CE1 PHE A 9 19.778 -3.211 -16.390 1.00 0.00 C ATOM 133 CE2 PHE A 9 20.936 -2.116 -18.172 1.00 0.00 C ATOM 134 CZ PHE A 9 20.840 -3.158 -17.270 1.00 0.00 C ATOM 0 H PHE A 9 16.280 1.782 -17.051 1.00 0.00 H new ATOM 0 HA PHE A 9 17.391 -0.022 -15.237 1.00 0.00 H new ATOM 0 HB2 PHE A 9 16.880 -0.551 -17.577 1.00 0.00 H new ATOM 0 HB3 PHE A 9 18.072 0.605 -18.136 1.00 0.00 H new ATOM 0 HD1 PHE A 9 17.981 -2.272 -15.725 1.00 0.00 H new ATOM 0 HD2 PHE A 9 20.044 -0.319 -18.899 1.00 0.00 H new ATOM 0 HE1 PHE A 9 19.703 -4.024 -15.683 1.00 0.00 H new ATOM 0 HE2 PHE A 9 21.767 -2.071 -18.861 1.00 0.00 H new ATOM 0 HZ PHE A 9 21.595 -3.930 -17.253 1.00 0.00 H new ATOM 144 N CYS A 10 19.557 0.841 -14.442 1.00 0.00 N ATOM 145 CA CYS A 10 20.843 1.312 -13.943 1.00 0.00 C ATOM 146 C CYS A 10 20.814 2.818 -13.698 1.00 0.00 C ATOM 147 O CYS A 10 21.834 3.497 -13.817 1.00 0.00 O ATOM 148 CB CYS A 10 21.956 0.966 -14.934 1.00 0.00 C ATOM 149 SG CYS A 10 22.704 -0.674 -14.670 1.00 0.00 S ATOM 0 H CYS A 10 19.072 0.198 -13.816 1.00 0.00 H new ATOM 0 HA CYS A 10 21.042 0.812 -12.995 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.554 1.011 -15.946 1.00 0.00 H new ATOM 0 HB3 CYS A 10 22.736 1.724 -14.867 1.00 0.00 H new ATOM 154 N TYR A 11 19.638 3.333 -13.357 1.00 0.00 N ATOM 155 CA TYR A 11 19.475 4.759 -13.098 1.00 0.00 C ATOM 156 C TYR A 11 19.090 5.008 -11.643 1.00 0.00 C ATOM 157 O TYR A 11 18.835 4.070 -10.886 1.00 0.00 O ATOM 158 CB TYR A 11 18.412 5.349 -14.027 1.00 0.00 C ATOM 159 CG TYR A 11 18.960 5.810 -15.358 1.00 0.00 C ATOM 160 CD1 TYR A 11 19.850 5.021 -16.076 1.00 0.00 C ATOM 161 CD2 TYR A 11 18.590 7.036 -15.897 1.00 0.00 C ATOM 162 CE1 TYR A 11 20.355 5.439 -17.293 1.00 0.00 C ATOM 163 CE2 TYR A 11 19.087 7.461 -17.114 1.00 0.00 C ATOM 164 CZ TYR A 11 19.970 6.659 -17.807 1.00 0.00 C ATOM 165 OH TYR A 11 20.469 7.080 -19.019 1.00 0.00 O ATOM 0 H TYR A 11 18.784 2.785 -13.253 1.00 0.00 H new ATOM 0 HA TYR A 11 20.429 5.249 -13.291 1.00 0.00 H new ATOM 0 HB2 TYR A 11 17.638 4.601 -14.201 1.00 0.00 H new ATOM 0 HB3 TYR A 11 17.934 6.192 -13.529 1.00 0.00 H new ATOM 0 HD1 TYR A 11 20.153 4.064 -15.676 1.00 0.00 H new ATOM 0 HD2 TYR A 11 17.902 7.668 -15.355 1.00 0.00 H new ATOM 0 HE1 TYR A 11 21.047 4.814 -17.838 1.00 0.00 H new ATOM 0 HE2 TYR A 11 18.786 8.415 -17.520 1.00 0.00 H new ATOM 0 HH TYR A 11 20.097 7.960 -19.238 1.00 0.00 H new ATOM 175 N HIS A 12 19.047 6.279 -11.258 1.00 0.00 N ATOM 176 CA HIS A 12 18.692 6.654 -9.894 1.00 0.00 C ATOM 177 C HIS A 12 18.350 8.138 -9.809 1.00 0.00 C ATOM 178 O HIS A 12 18.852 8.946 -10.591 1.00 0.00 O ATOM 179 CB HIS A 12 19.839 6.327 -8.937 1.00 0.00 C ATOM 180 CG HIS A 12 21.056 7.173 -9.152 1.00 0.00 C ATOM 181 ND1 HIS A 12 22.286 6.650 -9.491 1.00 0.00 N ATOM 182 CD2 HIS A 12 21.228 8.514 -9.075 1.00 0.00 C ATOM 183 CE1 HIS A 12 23.162 7.632 -9.612 1.00 0.00 C ATOM 184 NE2 HIS A 12 22.545 8.773 -9.365 1.00 0.00 N ATOM 0 H HIS A 12 19.254 7.067 -11.872 1.00 0.00 H new ATOM 0 HA HIS A 12 17.812 6.080 -9.604 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.494 6.455 -7.911 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.110 5.278 -9.053 1.00 0.00 H new ATOM 0 HD2 HIS A 12 20.470 9.244 -8.831 1.00 0.00 H new ATOM 0 HE1 HIS A 12 24.205 7.520 -9.869 1.00 0.00 H new ATOM 0 HE2 HIS A 12 22.977 9.697 -9.386 1.00 0.00 H new ATOM 192 N ARG A 13 17.493 8.490 -8.857 1.00 0.00 N ATOM 193 CA ARG A 13 17.083 9.877 -8.672 1.00 0.00 C ATOM 194 C ARG A 13 18.233 10.715 -8.121 1.00 0.00 C ATOM 195 O ARG A 13 18.742 10.448 -7.032 1.00 0.00 O ATOM 196 CB ARG A 13 15.882 9.954 -7.727 1.00 0.00 C ATOM 197 CG ARG A 13 15.022 11.190 -7.935 1.00 0.00 C ATOM 198 CD ARG A 13 14.003 11.354 -6.818 1.00 0.00 C ATOM 199 NE ARG A 13 14.622 11.814 -5.577 1.00 0.00 N ATOM 200 CZ ARG A 13 13.988 11.852 -4.410 1.00 0.00 C ATOM 201 NH1 ARG A 13 12.725 11.459 -4.325 1.00 0.00 N ATOM 202 NH2 ARG A 13 14.618 12.283 -3.325 1.00 0.00 N ATOM 0 H ARG A 13 17.069 7.834 -8.201 1.00 0.00 H new ATOM 0 HA ARG A 13 16.798 10.278 -9.644 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.265 9.066 -7.863 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.239 9.939 -6.697 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.658 12.074 -7.981 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.506 11.119 -8.892 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.237 12.066 -7.127 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.501 10.402 -6.642 1.00 0.00 H new ATOM 0 HE ARG A 13 15.594 12.123 -5.608 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.237 11.126 -5.157 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.241 11.489 -3.428 1.00 0.00 H new ATOM 0 HH21 ARG A 13 15.590 12.586 -3.386 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.130 12.312 -2.430 1.00 0.00 H new ATOM 216 N ASP A 14 18.636 11.728 -8.880 1.00 0.00 N ATOM 217 CA ASP A 14 19.725 12.605 -8.467 1.00 0.00 C ATOM 218 C ASP A 14 19.211 13.723 -7.566 1.00 0.00 C ATOM 219 O ASP A 14 18.051 13.719 -7.155 1.00 0.00 O ATOM 220 CB ASP A 14 20.421 13.201 -9.693 1.00 0.00 C ATOM 221 CG ASP A 14 19.591 14.279 -10.362 1.00 0.00 C ATOM 222 OD1 ASP A 14 18.488 13.960 -10.853 1.00 0.00 O ATOM 223 OD2 ASP A 14 20.046 15.442 -10.396 1.00 0.00 O ATOM 0 H ASP A 14 18.225 11.962 -9.784 1.00 0.00 H new ATOM 0 HA ASP A 14 20.444 12.010 -7.903 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.382 13.619 -9.394 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.628 12.408 -10.411 1.00 0.00 H new ATOM 228 N GLY A 15 20.083 14.680 -7.261 1.00 0.00 N ATOM 229 CA GLY A 15 19.698 15.790 -6.409 1.00 0.00 C ATOM 230 C GLY A 15 18.674 16.695 -7.064 1.00 0.00 C ATOM 231 O GLY A 15 17.890 17.354 -6.380 1.00 0.00 O ATOM 0 H GLY A 15 21.049 14.706 -7.589 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.291 15.403 -5.475 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.583 16.373 -6.154 1.00 0.00 H new ATOM 235 N SER A 16 18.681 16.730 -8.393 1.00 0.00 N ATOM 236 CA SER A 16 17.749 17.567 -9.140 1.00 0.00 C ATOM 237 C SER A 16 16.348 16.961 -9.131 1.00 0.00 C ATOM 238 O SER A 16 15.354 17.666 -9.293 1.00 0.00 O ATOM 239 CB SER A 16 18.232 17.743 -10.581 1.00 0.00 C ATOM 240 OG SER A 16 17.682 18.913 -11.163 1.00 0.00 O ATOM 0 H SER A 16 19.321 16.189 -8.974 1.00 0.00 H new ATOM 0 HA SER A 16 17.707 18.543 -8.657 1.00 0.00 H new ATOM 0 HB2 SER A 16 19.320 17.801 -10.599 1.00 0.00 H new ATOM 0 HB3 SER A 16 17.950 16.872 -11.172 1.00 0.00 H new ATOM 0 HG SER A 16 18.007 19.004 -12.083 1.00 0.00 H new ATOM 246 N GLY A 17 16.280 15.646 -8.941 1.00 0.00 N ATOM 247 CA GLY A 17 14.998 14.966 -8.915 1.00 0.00 C ATOM 248 C GLY A 17 14.710 14.223 -10.204 1.00 0.00 C ATOM 249 O GLY A 17 13.556 14.098 -10.611 1.00 0.00 O ATOM 0 H GLY A 17 17.089 15.040 -8.805 1.00 0.00 H new ATOM 0 HA2 GLY A 17 14.980 14.263 -8.082 1.00 0.00 H new ATOM 0 HA3 GLY A 17 14.207 15.694 -8.735 1.00 0.00 H new ATOM 253 N ASN A 18 15.762 13.729 -10.848 1.00 0.00 N ATOM 254 CA ASN A 18 15.617 12.996 -12.101 1.00 0.00 C ATOM 255 C ASN A 18 16.471 11.732 -12.093 1.00 0.00 C ATOM 256 O ASN A 18 17.456 11.639 -11.359 1.00 0.00 O ATOM 257 CB ASN A 18 16.009 13.883 -13.284 1.00 0.00 C ATOM 258 CG ASN A 18 14.831 14.659 -13.841 1.00 0.00 C ATOM 259 OD1 ASN A 18 13.774 14.090 -14.117 1.00 0.00 O ATOM 260 ND2 ASN A 18 15.008 15.964 -14.009 1.00 0.00 N ATOM 0 H ASN A 18 16.724 13.823 -10.523 1.00 0.00 H new ATOM 0 HA ASN A 18 14.571 12.706 -12.205 1.00 0.00 H new ATOM 0 HB2 ASN A 18 16.784 14.581 -12.969 1.00 0.00 H new ATOM 0 HB3 ASN A 18 16.438 13.264 -14.072 1.00 0.00 H new ATOM 0 HD21 ASN A 18 14.251 16.538 -14.380 1.00 0.00 H new ATOM 0 HD22 ASN A 18 15.901 16.393 -13.767 1.00 0.00 H new ATOM 267 N CYS A 19 16.088 10.761 -12.916 1.00 0.00 N ATOM 268 CA CYS A 19 16.818 9.502 -13.005 1.00 0.00 C ATOM 269 C CYS A 19 18.032 9.641 -13.919 1.00 0.00 C ATOM 270 O CYS A 19 17.936 10.186 -15.019 1.00 0.00 O ATOM 271 CB CYS A 19 15.900 8.392 -13.523 1.00 0.00 C ATOM 272 SG CYS A 19 14.394 8.149 -12.528 1.00 0.00 S ATOM 0 H CYS A 19 15.276 10.822 -13.531 1.00 0.00 H new ATOM 0 HA CYS A 19 17.166 9.240 -12.006 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.612 8.622 -14.549 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.459 7.457 -13.551 1.00 0.00 H new ATOM 277 N VAL A 20 19.174 9.143 -13.456 1.00 0.00 N ATOM 278 CA VAL A 20 20.407 9.210 -14.232 1.00 0.00 C ATOM 279 C VAL A 20 21.240 7.945 -14.050 1.00 0.00 C ATOM 280 O VAL A 20 21.259 7.351 -12.972 1.00 0.00 O ATOM 281 CB VAL A 20 21.256 10.431 -13.832 1.00 0.00 C ATOM 282 CG1 VAL A 20 20.549 11.722 -14.217 1.00 0.00 C ATOM 283 CG2 VAL A 20 21.560 10.404 -12.342 1.00 0.00 C ATOM 0 H VAL A 20 19.271 8.689 -12.548 1.00 0.00 H new ATOM 0 HA VAL A 20 20.118 9.305 -15.279 1.00 0.00 H new ATOM 0 HB VAL A 20 22.201 10.387 -14.373 1.00 0.00 H new ATOM 0 HG11 VAL A 20 21.164 12.574 -13.927 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.388 11.741 -15.295 1.00 0.00 H new ATOM 0 HG13 VAL A 20 19.588 11.777 -13.706 1.00 0.00 H new ATOM 0 HG21 VAL A 20 22.161 11.274 -12.077 1.00 0.00 H new ATOM 0 HG22 VAL A 20 20.626 10.423 -11.780 1.00 0.00 H new ATOM 0 HG23 VAL A 20 22.111 9.495 -12.100 1.00 0.00 H new ATOM 293 N TYR A 21 21.927 7.539 -15.112 1.00 0.00 N ATOM 294 CA TYR A 21 22.761 6.343 -15.071 1.00 0.00 C ATOM 295 C TYR A 21 23.741 6.402 -13.903 1.00 0.00 C ATOM 296 O TYR A 21 24.528 7.341 -13.785 1.00 0.00 O ATOM 297 CB TYR A 21 23.526 6.184 -16.385 1.00 0.00 C ATOM 298 CG TYR A 21 24.513 5.039 -16.377 1.00 0.00 C ATOM 299 CD1 TYR A 21 24.078 3.721 -16.452 1.00 0.00 C ATOM 300 CD2 TYR A 21 25.880 5.274 -16.293 1.00 0.00 C ATOM 301 CE1 TYR A 21 24.976 2.671 -16.444 1.00 0.00 C ATOM 302 CE2 TYR A 21 26.785 4.230 -16.286 1.00 0.00 C ATOM 303 CZ TYR A 21 26.328 2.931 -16.361 1.00 0.00 C ATOM 304 OH TYR A 21 27.226 1.889 -16.353 1.00 0.00 O ATOM 0 H TYR A 21 21.923 8.020 -16.011 1.00 0.00 H new ATOM 0 HA TYR A 21 22.109 5.481 -14.931 1.00 0.00 H new ATOM 0 HB2 TYR A 21 22.812 6.032 -17.195 1.00 0.00 H new ATOM 0 HB3 TYR A 21 24.059 7.110 -16.600 1.00 0.00 H new ATOM 0 HD1 TYR A 21 23.020 3.514 -16.518 1.00 0.00 H new ATOM 0 HD2 TYR A 21 26.241 6.290 -16.232 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.621 1.653 -16.502 1.00 0.00 H new ATOM 0 HE2 TYR A 21 27.844 4.430 -16.222 1.00 0.00 H new ATOM 0 HH TYR A 21 28.138 2.243 -16.291 1.00 0.00 H new ATOM 314 N ASP A 22 23.686 5.392 -13.042 1.00 0.00 N ATOM 315 CA ASP A 22 24.569 5.326 -11.883 1.00 0.00 C ATOM 316 C ASP A 22 26.015 5.103 -12.314 1.00 0.00 C ATOM 317 O ASP A 22 26.493 3.969 -12.353 1.00 0.00 O ATOM 318 CB ASP A 22 24.125 4.207 -10.940 1.00 0.00 C ATOM 319 CG ASP A 22 24.560 4.449 -9.508 1.00 0.00 C ATOM 320 OD1 ASP A 22 25.303 5.425 -9.271 1.00 0.00 O ATOM 321 OD2 ASP A 22 24.156 3.665 -8.625 1.00 0.00 O ATOM 0 H ASP A 22 23.039 4.608 -13.125 1.00 0.00 H new ATOM 0 HA ASP A 22 24.509 6.278 -11.356 1.00 0.00 H new ATOM 0 HB2 ASP A 22 23.039 4.115 -10.976 1.00 0.00 H new ATOM 0 HB3 ASP A 22 24.537 3.259 -11.286 1.00 0.00 H new ATOM 326 N ALA A 23 26.705 6.191 -12.638 1.00 0.00 N ATOM 327 CA ALA A 23 28.097 6.114 -13.065 1.00 0.00 C ATOM 328 C ALA A 23 28.995 5.639 -11.927 1.00 0.00 C ATOM 329 O ALA A 23 30.131 5.221 -12.153 1.00 0.00 O ATOM 330 CB ALA A 23 28.566 7.465 -13.582 1.00 0.00 C ATOM 0 H ALA A 23 26.323 7.136 -12.613 1.00 0.00 H new ATOM 0 HA ALA A 23 28.164 5.386 -13.873 1.00 0.00 H new ATOM 0 HB1 ALA A 23 29.607 7.393 -13.897 1.00 0.00 H new ATOM 0 HB2 ALA A 23 27.950 7.764 -14.430 1.00 0.00 H new ATOM 0 HB3 ALA A 23 28.478 8.208 -12.790 1.00 0.00 H new ATOM 336 N TYR A 24 28.479 5.708 -10.705 1.00 0.00 N ATOM 337 CA TYR A 24 29.236 5.288 -9.532 1.00 0.00 C ATOM 338 C TYR A 24 29.082 3.790 -9.291 1.00 0.00 C ATOM 339 O TYR A 24 29.611 3.247 -8.322 1.00 0.00 O ATOM 340 CB TYR A 24 28.774 6.064 -8.297 1.00 0.00 C ATOM 341 CG TYR A 24 29.545 7.344 -8.063 1.00 0.00 C ATOM 342 CD1 TYR A 24 29.544 8.362 -9.009 1.00 0.00 C ATOM 343 CD2 TYR A 24 30.273 7.536 -6.895 1.00 0.00 C ATOM 344 CE1 TYR A 24 30.247 9.532 -8.800 1.00 0.00 C ATOM 345 CE2 TYR A 24 30.978 8.704 -6.677 1.00 0.00 C ATOM 346 CZ TYR A 24 30.962 9.699 -7.632 1.00 0.00 C ATOM 347 OH TYR A 24 31.662 10.864 -7.419 1.00 0.00 O ATOM 0 H TYR A 24 27.540 6.051 -10.501 1.00 0.00 H new ATOM 0 HA TYR A 24 30.289 5.501 -9.715 1.00 0.00 H new ATOM 0 HB2 TYR A 24 27.715 6.301 -8.402 1.00 0.00 H new ATOM 0 HB3 TYR A 24 28.872 5.425 -7.419 1.00 0.00 H new ATOM 0 HD1 TYR A 24 28.984 8.236 -9.924 1.00 0.00 H new ATOM 0 HD2 TYR A 24 30.288 6.759 -6.145 1.00 0.00 H new ATOM 0 HE1 TYR A 24 30.237 10.312 -9.547 1.00 0.00 H new ATOM 0 HE2 TYR A 24 31.539 8.837 -5.764 1.00 0.00 H new ATOM 0 HH TYR A 24 32.110 10.822 -6.548 1.00 0.00 H new ATOM 357 N GLY A 25 28.354 3.125 -10.183 1.00 0.00 N ATOM 358 CA GLY A 25 28.143 1.696 -10.052 1.00 0.00 C ATOM 359 C GLY A 25 26.674 1.332 -9.960 1.00 0.00 C ATOM 360 O GLY A 25 26.070 1.426 -8.891 1.00 0.00 O ATOM 0 H GLY A 25 27.907 3.551 -10.994 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.587 1.187 -10.907 1.00 0.00 H new ATOM 0 HA3 GLY A 25 28.660 1.336 -9.162 1.00 0.00 H new ATOM 364 N CYS A 26 26.097 0.918 -11.083 1.00 0.00 N ATOM 365 CA CYS A 26 24.689 0.541 -11.126 1.00 0.00 C ATOM 366 C CYS A 26 24.520 -0.957 -10.890 1.00 0.00 C ATOM 367 O CYS A 26 23.535 -1.556 -11.320 1.00 0.00 O ATOM 368 CB CYS A 26 24.077 0.929 -12.473 1.00 0.00 C ATOM 369 SG CYS A 26 24.576 -0.149 -13.854 1.00 0.00 S ATOM 0 H CYS A 26 26.583 0.835 -11.976 1.00 0.00 H new ATOM 0 HA CYS A 26 24.170 1.077 -10.331 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.991 0.910 -12.385 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.360 1.955 -12.707 1.00 0.00 H new