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= -2.88! X(o=-2.9!,f=-2.5) USER MOD Single : A 16 SER OG : rot 85:sc= 1.04 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.0045) 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 7.860 2.781 -8.628 1.00 0.00 N ATOM 63 CA PRO A 5 8.993 1.929 -9.005 1.00 0.00 C ATOM 64 C PRO A 5 10.312 2.694 -9.026 1.00 0.00 C ATOM 65 O PRO A 5 10.345 3.923 -8.972 1.00 0.00 O ATOM 66 CB PRO A 5 8.627 1.455 -10.414 1.00 0.00 C ATOM 67 CG PRO A 5 7.718 2.509 -10.944 1.00 0.00 C ATOM 68 CD PRO A 5 6.951 3.029 -9.759 1.00 0.00 C ATOM 0 HA PRO A 5 9.147 1.117 -8.294 1.00 0.00 H new ATOM 0 HB2 PRO A 5 9.514 1.347 -11.038 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.134 0.483 -10.389 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.284 3.308 -11.423 1.00 0.00 H new ATOM 0 HG3 PRO A 5 7.044 2.100 -11.697 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.720 4.089 -9.864 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.002 2.507 -9.634 1.00 0.00 H new ATOM 76 N PRO A 6 11.426 1.951 -9.106 1.00 0.00 N ATOM 77 CA PRO A 6 12.768 2.539 -9.137 1.00 0.00 C ATOM 78 C PRO A 6 13.048 3.277 -10.442 1.00 0.00 C ATOM 79 O PRO A 6 12.226 3.272 -11.358 1.00 0.00 O ATOM 80 CB PRO A 6 13.690 1.325 -9.000 1.00 0.00 C ATOM 81 CG PRO A 6 12.892 0.182 -9.525 1.00 0.00 C ATOM 82 CD PRO A 6 11.461 0.481 -9.173 1.00 0.00 C ATOM 0 HA PRO A 6 12.904 3.285 -8.354 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.610 1.460 -9.569 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.979 1.162 -7.962 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.016 0.082 -10.603 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.216 -0.758 -9.078 1.00 0.00 H new ATOM 0 HD2 PRO A 6 10.773 0.097 -9.926 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.178 0.029 -8.223 1.00 0.00 H new ATOM 90 N CYS A 7 14.214 3.909 -10.520 1.00 0.00 N ATOM 91 CA CYS A 7 14.604 4.651 -11.713 1.00 0.00 C ATOM 92 C CYS A 7 14.889 3.704 -12.874 1.00 0.00 C ATOM 93 O CYS A 7 14.779 2.485 -12.736 1.00 0.00 O ATOM 94 CB CYS A 7 15.837 5.509 -11.425 1.00 0.00 C ATOM 95 SG CYS A 7 15.454 7.179 -10.806 1.00 0.00 S ATOM 0 H CYS A 7 14.906 3.922 -9.771 1.00 0.00 H new ATOM 0 HA CYS A 7 13.775 5.301 -11.993 1.00 0.00 H new ATOM 0 HB2 CYS A 7 16.460 4.996 -10.693 1.00 0.00 H new ATOM 0 HB3 CYS A 7 16.426 5.598 -12.338 1.00 0.00 H new ATOM 100 N ARG A 8 15.257 4.272 -14.018 1.00 0.00 N ATOM 101 CA ARG A 8 15.558 3.479 -15.203 1.00 0.00 C ATOM 102 C ARG A 8 16.605 2.413 -14.893 1.00 0.00 C ATOM 103 O ARG A 8 17.145 2.362 -13.788 1.00 0.00 O ATOM 104 CB ARG A 8 16.052 4.381 -16.335 1.00 0.00 C ATOM 105 CG ARG A 8 14.932 4.987 -17.165 1.00 0.00 C ATOM 106 CD ARG A 8 15.470 5.957 -18.205 1.00 0.00 C ATOM 107 NE ARG A 8 15.928 5.270 -19.410 1.00 0.00 N ATOM 108 CZ ARG A 8 15.109 4.687 -20.278 1.00 0.00 C ATOM 109 NH1 ARG A 8 13.799 4.708 -20.077 1.00 0.00 N ATOM 110 NH2 ARG A 8 15.601 4.081 -21.352 1.00 0.00 N ATOM 0 H ARG A 8 15.354 5.279 -14.149 1.00 0.00 H new ATOM 0 HA ARG A 8 14.641 2.982 -15.519 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.654 5.185 -15.911 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.706 3.804 -16.989 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.375 4.192 -17.661 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.232 5.506 -16.510 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.692 6.673 -18.470 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.295 6.527 -17.777 1.00 0.00 H new ATOM 0 HE ARG A 8 16.931 5.236 -19.595 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.417 5.173 -19.254 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.173 4.259 -20.746 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.608 4.063 -21.511 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.972 3.633 -22.018 1.00 0.00 H new ATOM 124 N PHE A 9 16.887 1.565 -15.876 1.00 0.00 N ATOM 125 CA PHE A 9 17.869 0.499 -15.708 1.00 0.00 C ATOM 126 C PHE A 9 19.227 1.069 -15.310 1.00 0.00 C ATOM 127 O PHE A 9 19.847 1.815 -16.069 1.00 0.00 O ATOM 128 CB PHE A 9 18.001 -0.309 -17.000 1.00 0.00 C ATOM 129 CG PHE A 9 19.033 -1.398 -16.923 1.00 0.00 C ATOM 130 CD1 PHE A 9 19.072 -2.257 -15.837 1.00 0.00 C ATOM 131 CD2 PHE A 9 19.963 -1.563 -17.937 1.00 0.00 C ATOM 132 CE1 PHE A 9 20.021 -3.260 -15.763 1.00 0.00 C ATOM 133 CE2 PHE A 9 20.914 -2.564 -17.868 1.00 0.00 C ATOM 134 CZ PHE A 9 20.942 -3.414 -16.780 1.00 0.00 C ATOM 0 H PHE A 9 16.450 1.595 -16.797 1.00 0.00 H new ATOM 0 HA PHE A 9 17.523 -0.158 -14.910 1.00 0.00 H new ATOM 0 HB2 PHE A 9 17.035 -0.751 -17.243 1.00 0.00 H new ATOM 0 HB3 PHE A 9 18.257 0.366 -17.817 1.00 0.00 H new ATOM 0 HD1 PHE A 9 18.353 -2.142 -15.039 1.00 0.00 H new ATOM 0 HD2 PHE A 9 19.945 -0.902 -18.791 1.00 0.00 H new ATOM 0 HE1 PHE A 9 20.042 -3.922 -14.910 1.00 0.00 H new ATOM 0 HE2 PHE A 9 21.634 -2.681 -18.664 1.00 0.00 H new ATOM 0 HZ PHE A 9 21.683 -4.198 -16.725 1.00 0.00 H new ATOM 144 N CYS A 10 19.684 0.713 -14.115 1.00 0.00 N ATOM 145 CA CYS A 10 20.968 1.188 -13.613 1.00 0.00 C ATOM 146 C CYS A 10 20.949 2.701 -13.419 1.00 0.00 C ATOM 147 O CYS A 10 21.978 3.367 -13.545 1.00 0.00 O ATOM 148 CB CYS A 10 22.091 0.800 -14.577 1.00 0.00 C ATOM 149 SG CYS A 10 22.817 -0.839 -14.252 1.00 0.00 S ATOM 0 H CYS A 10 19.184 0.096 -13.475 1.00 0.00 H new ATOM 0 HA CYS A 10 21.149 0.718 -12.647 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.703 0.818 -15.596 1.00 0.00 H new ATOM 0 HB3 CYS A 10 22.878 1.552 -14.522 1.00 0.00 H new ATOM 154 N TYR A 11 19.774 3.238 -13.111 1.00 0.00 N ATOM 155 CA TYR A 11 19.621 4.673 -12.901 1.00 0.00 C ATOM 156 C TYR A 11 19.216 4.972 -11.460 1.00 0.00 C ATOM 157 O TYR A 11 18.942 4.062 -10.678 1.00 0.00 O ATOM 158 CB TYR A 11 18.577 5.242 -13.864 1.00 0.00 C ATOM 159 CG TYR A 11 19.149 5.653 -15.202 1.00 0.00 C ATOM 160 CD1 TYR A 11 20.040 4.831 -15.881 1.00 0.00 C ATOM 161 CD2 TYR A 11 18.797 6.863 -15.788 1.00 0.00 C ATOM 162 CE1 TYR A 11 20.565 5.203 -17.104 1.00 0.00 C ATOM 163 CE2 TYR A 11 19.316 7.242 -17.010 1.00 0.00 C ATOM 164 CZ TYR A 11 20.200 6.409 -17.664 1.00 0.00 C ATOM 165 OH TYR A 11 20.720 6.783 -18.882 1.00 0.00 O ATOM 0 H TYR A 11 18.913 2.702 -13.001 1.00 0.00 H new ATOM 0 HA TYR A 11 20.583 5.148 -13.096 1.00 0.00 H new ATOM 0 HB2 TYR A 11 17.798 4.496 -14.025 1.00 0.00 H new ATOM 0 HB3 TYR A 11 18.100 6.106 -13.401 1.00 0.00 H new ATOM 0 HD1 TYR A 11 20.327 3.885 -15.446 1.00 0.00 H new ATOM 0 HD2 TYR A 11 18.106 7.518 -15.279 1.00 0.00 H new ATOM 0 HE1 TYR A 11 21.257 4.553 -17.618 1.00 0.00 H new ATOM 0 HE2 TYR A 11 19.031 8.186 -17.452 1.00 0.00 H new ATOM 0 HH TYR A 11 20.361 7.659 -19.136 1.00 0.00 H new ATOM 175 N HIS A 12 19.181 6.256 -11.118 1.00 0.00 N ATOM 176 CA HIS A 12 18.809 6.678 -9.772 1.00 0.00 C ATOM 177 C HIS A 12 18.481 8.168 -9.741 1.00 0.00 C ATOM 178 O HIS A 12 19.003 8.945 -10.541 1.00 0.00 O ATOM 179 CB HIS A 12 19.939 6.372 -8.788 1.00 0.00 C ATOM 180 CG HIS A 12 21.168 7.200 -9.011 1.00 0.00 C ATOM 181 ND1 HIS A 12 22.398 6.654 -9.313 1.00 0.00 N ATOM 182 CD2 HIS A 12 21.350 8.540 -8.976 1.00 0.00 C ATOM 183 CE1 HIS A 12 23.284 7.624 -9.452 1.00 0.00 C ATOM 184 NE2 HIS A 12 22.674 8.778 -9.253 1.00 0.00 N ATOM 0 H HIS A 12 19.405 7.022 -11.753 1.00 0.00 H new ATOM 0 HA HIS A 12 17.919 6.122 -9.476 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.580 6.536 -7.772 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.202 5.317 -8.866 1.00 0.00 H new ATOM 0 HD2 HIS A 12 20.595 9.284 -8.769 1.00 0.00 H new ATOM 0 HE1 HIS A 12 24.330 7.495 -9.688 1.00 0.00 H new ATOM 0 HE2 HIS A 12 23.114 9.697 -9.298 1.00 0.00 H new ATOM 192 N ARG A 13 17.614 8.559 -8.813 1.00 0.00 N ATOM 193 CA ARG A 13 17.215 9.955 -8.679 1.00 0.00 C ATOM 194 C ARG A 13 18.366 10.800 -8.140 1.00 0.00 C ATOM 195 O ARG A 13 18.846 10.576 -7.029 1.00 0.00 O ATOM 196 CB ARG A 13 16.003 10.074 -7.753 1.00 0.00 C ATOM 197 CG ARG A 13 15.142 11.295 -8.032 1.00 0.00 C ATOM 198 CD ARG A 13 14.153 11.549 -6.905 1.00 0.00 C ATOM 199 NE ARG A 13 14.822 11.957 -5.672 1.00 0.00 N ATOM 200 CZ ARG A 13 14.207 12.580 -4.674 1.00 0.00 C ATOM 201 NH1 ARG A 13 12.915 12.866 -4.762 1.00 0.00 N ATOM 202 NH2 ARG A 13 14.884 12.918 -3.584 1.00 0.00 N ATOM 0 H ARG A 13 17.174 7.929 -8.143 1.00 0.00 H new ATOM 0 HA ARG A 13 16.946 10.327 -9.668 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.391 9.178 -7.852 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.348 10.111 -6.720 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.780 12.169 -8.162 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.601 11.154 -8.968 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.448 12.323 -7.209 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.573 10.645 -6.721 1.00 0.00 H new ATOM 0 HE ARG A 13 15.816 11.752 -5.572 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.391 12.607 -5.598 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.445 13.345 -3.994 1.00 0.00 H new ATOM 0 HH21 ARG A 13 15.878 12.699 -3.512 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.411 13.397 -2.818 1.00 0.00 H new ATOM 216 N ASP A 14 18.802 11.770 -8.935 1.00 0.00 N ATOM 217 CA ASP A 14 19.896 12.650 -8.538 1.00 0.00 C ATOM 218 C ASP A 14 19.380 13.815 -7.700 1.00 0.00 C ATOM 219 O ASP A 14 18.201 13.868 -7.352 1.00 0.00 O ATOM 220 CB ASP A 14 20.627 13.178 -9.773 1.00 0.00 C ATOM 221 CG ASP A 14 19.834 14.244 -10.503 1.00 0.00 C ATOM 222 OD1 ASP A 14 18.715 13.939 -10.965 1.00 0.00 O ATOM 223 OD2 ASP A 14 20.333 15.384 -10.614 1.00 0.00 O ATOM 0 H ASP A 14 18.415 11.968 -9.858 1.00 0.00 H new ATOM 0 HA ASP A 14 20.593 12.072 -7.932 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.591 13.588 -9.473 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.830 12.351 -10.453 1.00 0.00 H new ATOM 228 N GLY A 15 20.272 14.747 -7.378 1.00 0.00 N ATOM 229 CA GLY A 15 19.888 15.898 -6.582 1.00 0.00 C ATOM 230 C GLY A 15 18.895 16.792 -7.297 1.00 0.00 C ATOM 231 O GLY A 15 18.110 17.494 -6.660 1.00 0.00 O ATOM 0 H GLY A 15 21.254 14.725 -7.654 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.454 15.557 -5.642 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.778 16.476 -6.332 1.00 0.00 H new ATOM 235 N SER A 16 18.930 16.769 -8.626 1.00 0.00 N ATOM 236 CA SER A 16 18.030 17.589 -9.429 1.00 0.00 C ATOM 237 C SER A 16 16.619 17.009 -9.425 1.00 0.00 C ATOM 238 O SER A 16 15.644 17.718 -9.671 1.00 0.00 O ATOM 239 CB SER A 16 18.547 17.694 -10.865 1.00 0.00 C ATOM 240 OG SER A 16 19.924 18.025 -10.888 1.00 0.00 O ATOM 0 H SER A 16 19.572 16.192 -9.169 1.00 0.00 H new ATOM 0 HA SER A 16 17.996 18.586 -8.989 1.00 0.00 H new ATOM 0 HB2 SER A 16 18.389 16.748 -11.382 1.00 0.00 H new ATOM 0 HB3 SER A 16 17.979 18.451 -11.405 1.00 0.00 H new ATOM 0 HG SER A 16 20.458 17.208 -10.798 1.00 0.00 H new ATOM 246 N GLY A 17 16.519 15.713 -9.143 1.00 0.00 N ATOM 247 CA GLY A 17 15.224 15.059 -9.113 1.00 0.00 C ATOM 248 C GLY A 17 14.937 14.282 -10.382 1.00 0.00 C ATOM 249 O GLY A 17 13.787 14.183 -10.810 1.00 0.00 O ATOM 0 H GLY A 17 17.311 15.105 -8.935 1.00 0.00 H new ATOM 0 HA2 GLY A 17 15.182 14.383 -8.259 1.00 0.00 H new ATOM 0 HA3 GLY A 17 14.446 15.808 -8.965 1.00 0.00 H new ATOM 253 N ASN A 18 15.984 13.731 -10.987 1.00 0.00 N ATOM 254 CA ASN A 18 15.839 12.961 -12.217 1.00 0.00 C ATOM 255 C ASN A 18 16.680 11.690 -12.166 1.00 0.00 C ATOM 256 O ASN A 18 17.670 11.616 -11.436 1.00 0.00 O ATOM 257 CB ASN A 18 16.247 13.808 -13.425 1.00 0.00 C ATOM 258 CG ASN A 18 15.080 14.579 -14.011 1.00 0.00 C ATOM 259 OD1 ASN A 18 14.129 13.991 -14.526 1.00 0.00 O ATOM 260 ND2 ASN A 18 15.148 15.903 -13.934 1.00 0.00 N ATOM 0 H ASN A 18 16.942 13.803 -10.645 1.00 0.00 H new ATOM 0 HA ASN A 18 14.791 12.678 -12.317 1.00 0.00 H new ATOM 0 HB2 ASN A 18 17.028 14.507 -13.128 1.00 0.00 H new ATOM 0 HB3 ASN A 18 16.673 13.161 -14.192 1.00 0.00 H new ATOM 0 HD21 ASN A 18 14.392 16.475 -14.311 1.00 0.00 H new ATOM 0 HD22 ASN A 18 15.956 16.348 -13.498 1.00 0.00 H new ATOM 267 N CYS A 19 16.281 10.691 -12.946 1.00 0.00 N ATOM 268 CA CYS A 19 16.998 9.422 -12.990 1.00 0.00 C ATOM 269 C CYS A 19 18.226 9.522 -13.890 1.00 0.00 C ATOM 270 O CYS A 19 18.147 10.020 -15.014 1.00 0.00 O ATOM 271 CB CYS A 19 16.075 8.309 -13.490 1.00 0.00 C ATOM 272 SG CYS A 19 14.553 8.108 -12.509 1.00 0.00 S ATOM 0 H CYS A 19 15.465 10.736 -13.556 1.00 0.00 H new ATOM 0 HA CYS A 19 17.329 9.184 -11.979 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.803 8.515 -14.525 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.624 7.367 -13.486 1.00 0.00 H new ATOM 277 N VAL A 20 19.361 9.045 -13.389 1.00 0.00 N ATOM 278 CA VAL A 20 20.605 9.079 -14.147 1.00 0.00 C ATOM 279 C VAL A 20 21.424 7.814 -13.916 1.00 0.00 C ATOM 280 O VAL A 20 21.425 7.254 -12.819 1.00 0.00 O ATOM 281 CB VAL A 20 21.458 10.305 -13.771 1.00 0.00 C ATOM 282 CG1 VAL A 20 20.770 11.589 -14.209 1.00 0.00 C ATOM 283 CG2 VAL A 20 21.736 10.322 -12.276 1.00 0.00 C ATOM 0 H VAL A 20 19.444 8.630 -12.461 1.00 0.00 H new ATOM 0 HA VAL A 20 20.332 9.145 -15.200 1.00 0.00 H new ATOM 0 HB VAL A 20 22.412 10.236 -14.294 1.00 0.00 H new ATOM 0 HG11 VAL A 20 21.387 12.444 -13.935 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.628 11.575 -15.290 1.00 0.00 H new ATOM 0 HG13 VAL A 20 19.801 11.669 -13.717 1.00 0.00 H new ATOM 0 HG21 VAL A 20 22.340 11.195 -12.028 1.00 0.00 H new ATOM 0 HG22 VAL A 20 20.793 10.366 -11.731 1.00 0.00 H new ATOM 0 HG23 VAL A 20 22.275 9.417 -11.996 1.00 0.00 H new ATOM 293 N TYR A 21 22.121 7.369 -14.956 1.00 0.00 N ATOM 294 CA TYR A 21 22.943 6.168 -14.867 1.00 0.00 C ATOM 295 C TYR A 21 23.908 6.254 -13.688 1.00 0.00 C ATOM 296 O TYR A 21 24.701 7.190 -13.588 1.00 0.00 O ATOM 297 CB TYR A 21 23.725 5.963 -16.166 1.00 0.00 C ATOM 298 CG TYR A 21 24.702 4.810 -16.109 1.00 0.00 C ATOM 299 CD1 TYR A 21 24.257 3.494 -16.145 1.00 0.00 C ATOM 300 CD2 TYR A 21 26.070 5.037 -16.018 1.00 0.00 C ATOM 301 CE1 TYR A 21 25.145 2.438 -16.093 1.00 0.00 C ATOM 302 CE2 TYR A 21 26.965 3.986 -15.966 1.00 0.00 C ATOM 303 CZ TYR A 21 26.499 2.689 -16.004 1.00 0.00 C ATOM 304 OH TYR A 21 27.388 1.640 -15.952 1.00 0.00 O ATOM 0 H TYR A 21 22.133 7.822 -15.870 1.00 0.00 H new ATOM 0 HA TYR A 21 22.281 5.316 -14.710 1.00 0.00 H new ATOM 0 HB2 TYR A 21 23.021 5.792 -16.981 1.00 0.00 H new ATOM 0 HB3 TYR A 21 24.269 6.878 -16.401 1.00 0.00 H new ATOM 0 HD1 TYR A 21 23.198 3.294 -16.215 1.00 0.00 H new ATOM 0 HD2 TYR A 21 26.439 6.051 -15.987 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.782 1.421 -16.122 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.025 4.179 -15.896 1.00 0.00 H new ATOM 0 HH TYR A 21 28.302 1.988 -15.892 1.00 0.00 H new ATOM 314 N ASP A 22 23.833 5.271 -12.798 1.00 0.00 N ATOM 315 CA ASP A 22 24.699 5.232 -11.626 1.00 0.00 C ATOM 316 C ASP A 22 26.149 4.984 -12.030 1.00 0.00 C ATOM 317 O ASP A 22 26.620 3.847 -12.023 1.00 0.00 O ATOM 318 CB ASP A 22 24.234 4.145 -10.656 1.00 0.00 C ATOM 319 CG ASP A 22 24.647 4.429 -9.226 1.00 0.00 C ATOM 320 OD1 ASP A 22 25.402 5.400 -9.008 1.00 0.00 O ATOM 321 OD2 ASP A 22 24.218 3.680 -8.323 1.00 0.00 O ATOM 0 H ASP A 22 23.181 4.490 -12.866 1.00 0.00 H new ATOM 0 HA ASP A 22 24.639 6.200 -11.129 1.00 0.00 H new ATOM 0 HB2 ASP A 22 23.149 4.057 -10.707 1.00 0.00 H new ATOM 0 HB3 ASP A 22 24.646 3.185 -10.966 1.00 0.00 H new ATOM 326 N ALA A 23 26.852 6.056 -12.382 1.00 0.00 N ATOM 327 CA ALA A 23 28.248 5.954 -12.788 1.00 0.00 C ATOM 328 C ALA A 23 29.127 5.507 -11.625 1.00 0.00 C ATOM 329 O ALA A 23 30.261 5.071 -11.824 1.00 0.00 O ATOM 330 CB ALA A 23 28.736 7.286 -13.339 1.00 0.00 C ATOM 0 H ALA A 23 26.477 7.005 -12.394 1.00 0.00 H new ATOM 0 HA ALA A 23 28.318 5.201 -13.573 1.00 0.00 H new ATOM 0 HB1 ALA A 23 29.780 7.195 -13.638 1.00 0.00 H new ATOM 0 HB2 ALA A 23 28.134 7.565 -14.204 1.00 0.00 H new ATOM 0 HB3 ALA A 23 28.644 8.053 -12.570 1.00 0.00 H new ATOM 336 N TYR A 24 28.597 5.619 -10.412 1.00 0.00 N ATOM 337 CA TYR A 24 29.335 5.228 -9.217 1.00 0.00 C ATOM 338 C TYR A 24 29.163 3.739 -8.933 1.00 0.00 C ATOM 339 O TYR A 24 29.674 3.222 -7.940 1.00 0.00 O ATOM 340 CB TYR A 24 28.865 6.046 -8.013 1.00 0.00 C ATOM 341 CG TYR A 24 29.645 7.325 -7.807 1.00 0.00 C ATOM 342 CD1 TYR A 24 30.799 7.341 -7.033 1.00 0.00 C ATOM 343 CD2 TYR A 24 29.229 8.516 -8.389 1.00 0.00 C ATOM 344 CE1 TYR A 24 31.514 8.507 -6.842 1.00 0.00 C ATOM 345 CE2 TYR A 24 29.940 9.687 -8.204 1.00 0.00 C ATOM 346 CZ TYR A 24 31.081 9.677 -7.430 1.00 0.00 C ATOM 347 OH TYR A 24 31.792 10.841 -7.243 1.00 0.00 O ATOM 0 H TYR A 24 27.659 5.977 -10.230 1.00 0.00 H new ATOM 0 HA TYR A 24 30.392 5.426 -9.392 1.00 0.00 H new ATOM 0 HB2 TYR A 24 27.810 6.290 -8.140 1.00 0.00 H new ATOM 0 HB3 TYR A 24 28.945 5.433 -7.115 1.00 0.00 H new ATOM 0 HD1 TYR A 24 31.143 6.426 -6.573 1.00 0.00 H new ATOM 0 HD2 TYR A 24 28.336 8.527 -8.996 1.00 0.00 H new ATOM 0 HE1 TYR A 24 32.408 8.503 -6.235 1.00 0.00 H new ATOM 0 HE2 TYR A 24 29.604 10.605 -8.663 1.00 0.00 H new ATOM 0 HH TYR A 24 31.354 11.573 -7.725 1.00 0.00 H new ATOM 357 N GLY A 25 28.440 3.055 -9.814 1.00 0.00 N ATOM 358 CA GLY A 25 28.214 1.631 -9.642 1.00 0.00 C ATOM 359 C GLY A 25 26.741 1.285 -9.554 1.00 0.00 C ATOM 360 O GLY A 25 26.125 1.422 -8.496 1.00 0.00 O ATOM 0 H GLY A 25 28.007 3.461 -10.643 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.662 1.092 -10.477 1.00 0.00 H new ATOM 0 HA3 GLY A 25 28.718 1.293 -8.737 1.00 0.00 H new ATOM 364 N CYS A 26 26.173 0.837 -10.668 1.00 0.00 N ATOM 365 CA CYS A 26 24.762 0.472 -10.715 1.00 0.00 C ATOM 366 C CYS A 26 24.575 -1.016 -10.429 1.00 0.00 C ATOM 367 O CYS A 26 23.593 -1.622 -10.855 1.00 0.00 O ATOM 368 CB CYS A 26 24.169 0.818 -12.082 1.00 0.00 C ATOM 369 SG CYS A 26 24.680 -0.306 -13.421 1.00 0.00 S ATOM 0 H CYS A 26 26.669 0.718 -11.552 1.00 0.00 H new ATOM 0 HA CYS A 26 24.240 1.041 -9.946 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.082 0.806 -12.008 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.460 1.835 -12.345 1.00 0.00 H new