USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 130 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 NoAdj-H: X 1 GLY H1 : X 1 GLY N : X 22 GLY C :(NH2R) USER MOD NoAdj-H: X 1 GLY H2 : X 1 GLY N : X 22 GLY C :(NH2R) USER MOD Set 1.1: X 2 HIS : no HD1:sc= -2.78! C(o=-2.8!,f=-3!) USER MOD Set 1.2: X 4 SER OG : rot 180:sc= -0.0603 USER MOD Single : X 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 9 ASN : amide:sc= 1.11 K(o=1.1,f=-0.035) USER MOD Single : X 10 TYR OH : rot 180:sc= 0 USER MOD Single : X 12 HIS : no HE2:sc= 0.981 K(o=0.98,f=-6.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY X 1 2.611 -4.816 -3.823 1.00 0.00 N ATOM 2 CA GLY X 1 1.605 -4.122 -4.598 1.00 0.00 C ATOM 3 C GLY X 1 1.874 -2.635 -4.674 1.00 0.00 C ATOM 4 O GLY X 1 3.024 -2.201 -4.593 1.00 0.00 O ATOM 0 H3 GLY X 1 2.389 -5.832 -3.796 1.00 0.00 H new ATOM 0 HA2 GLY X 1 1.574 -4.537 -5.606 1.00 0.00 H new ATOM 0 HA3 GLY X 1 0.624 -4.291 -4.153 1.00 0.00 H new ATOM 8 N HIS X 2 0.816 -1.848 -4.819 1.00 0.00 N ATOM 9 CA HIS X 2 0.940 -0.395 -4.904 1.00 0.00 C ATOM 10 C HIS X 2 1.071 0.220 -3.507 1.00 0.00 C ATOM 11 O HIS X 2 0.434 1.225 -3.201 1.00 0.00 O ATOM 12 CB HIS X 2 -0.278 0.191 -5.635 1.00 0.00 C ATOM 13 CG HIS X 2 -0.082 1.590 -6.153 1.00 0.00 C ATOM 14 ND1 HIS X 2 -1.093 2.316 -6.746 1.00 0.00 N ATOM 15 CD2 HIS X 2 1.012 2.389 -6.175 1.00 0.00 C ATOM 16 CE1 HIS X 2 -0.628 3.498 -7.111 1.00 0.00 C ATOM 17 NE2 HIS X 2 0.647 3.571 -6.775 1.00 0.00 N ATOM 0 H HIS X 2 -0.142 -2.191 -4.881 1.00 0.00 H new ATOM 0 HA HIS X 2 1.842 -0.154 -5.467 1.00 0.00 H new ATOM 0 HB2 HIS X 2 -0.532 -0.460 -6.471 1.00 0.00 H new ATOM 0 HB3 HIS X 2 -1.131 0.185 -4.956 1.00 0.00 H new ATOM 0 HD2 HIS X 2 1.991 2.143 -5.792 1.00 0.00 H new ATOM 0 HE1 HIS X 2 -1.196 4.274 -7.602 1.00 0.00 H new ATOM 0 HE2 HIS X 2 1.259 4.371 -6.934 1.00 0.00 H new ATOM 26 N CYS X 3 1.900 -0.395 -2.671 1.00 0.00 N ATOM 27 CA CYS X 3 2.121 0.071 -1.300 1.00 0.00 C ATOM 28 C CYS X 3 2.761 1.455 -1.280 1.00 0.00 C ATOM 29 O CYS X 3 2.736 2.147 -0.265 1.00 0.00 O ATOM 30 CB CYS X 3 2.996 -0.927 -0.543 1.00 0.00 C ATOM 31 SG CYS X 3 2.379 -2.640 -0.615 1.00 0.00 S ATOM 0 H CYS X 3 2.437 -1.226 -2.919 1.00 0.00 H new ATOM 0 HA CYS X 3 1.151 0.144 -0.807 1.00 0.00 H new ATOM 0 HB2 CYS X 3 4.006 -0.896 -0.953 1.00 0.00 H new ATOM 0 HB3 CYS X 3 3.066 -0.618 0.500 1.00 0.00 H new ATOM 36 N SER X 4 3.322 1.856 -2.412 1.00 0.00 N ATOM 37 CA SER X 4 3.948 3.160 -2.539 1.00 0.00 C ATOM 38 C SER X 4 2.899 4.269 -2.462 1.00 0.00 C ATOM 39 O SER X 4 3.206 5.409 -2.116 1.00 0.00 O ATOM 40 CB SER X 4 4.718 3.232 -3.857 1.00 0.00 C ATOM 41 OG SER X 4 4.033 2.528 -4.886 1.00 0.00 O ATOM 0 H SER X 4 3.355 1.291 -3.260 1.00 0.00 H new ATOM 0 HA SER X 4 4.646 3.303 -1.714 1.00 0.00 H new ATOM 0 HB2 SER X 4 4.849 4.274 -4.149 1.00 0.00 H new ATOM 0 HB3 SER X 4 5.714 2.810 -3.724 1.00 0.00 H new ATOM 0 HG SER X 4 4.544 2.589 -5.720 1.00 0.00 H new ATOM 47 N ASP X 5 1.658 3.916 -2.779 1.00 0.00 N ATOM 48 CA ASP X 5 0.554 4.866 -2.739 1.00 0.00 C ATOM 49 C ASP X 5 -0.054 4.896 -1.343 1.00 0.00 C ATOM 50 O ASP X 5 -0.490 3.864 -0.830 1.00 0.00 O ATOM 51 CB ASP X 5 -0.516 4.475 -3.759 1.00 0.00 C ATOM 52 CG ASP X 5 -1.447 5.618 -4.115 1.00 0.00 C ATOM 53 OD1 ASP X 5 -2.124 6.156 -3.214 1.00 0.00 O ATOM 54 OD2 ASP X 5 -1.511 5.972 -5.310 1.00 0.00 O ATOM 0 H ASP X 5 1.392 2.975 -3.068 1.00 0.00 H new ATOM 0 HA ASP X 5 0.935 5.857 -2.987 1.00 0.00 H new ATOM 0 HB2 ASP X 5 -0.030 4.115 -4.666 1.00 0.00 H new ATOM 0 HB3 ASP X 5 -1.103 3.647 -3.361 1.00 0.00 H new ATOM 59 N PRO X 6 -0.092 6.075 -0.712 1.00 0.00 N ATOM 60 CA PRO X 6 -0.648 6.239 0.636 1.00 0.00 C ATOM 61 C PRO X 6 -2.110 5.809 0.718 1.00 0.00 C ATOM 62 O PRO X 6 -2.568 5.329 1.755 1.00 0.00 O ATOM 63 CB PRO X 6 -0.520 7.743 0.902 1.00 0.00 C ATOM 64 CG PRO X 6 0.533 8.215 -0.040 1.00 0.00 C ATOM 65 CD PRO X 6 0.412 7.346 -1.258 1.00 0.00 C ATOM 0 HA PRO X 6 -0.126 5.619 1.365 1.00 0.00 H new ATOM 0 HB2 PRO X 6 -1.465 8.256 0.726 1.00 0.00 H new ATOM 0 HB3 PRO X 6 -0.239 7.938 1.937 1.00 0.00 H new ATOM 0 HG2 PRO X 6 0.389 9.265 -0.293 1.00 0.00 H new ATOM 0 HG3 PRO X 6 1.524 8.128 0.406 1.00 0.00 H new ATOM 0 HD2 PRO X 6 -0.275 7.771 -1.990 1.00 0.00 H new ATOM 0 HD3 PRO X 6 1.372 7.217 -1.759 1.00 0.00 H new ATOM 73 N ARG X 7 -2.833 5.988 -0.378 1.00 0.00 N ATOM 74 CA ARG X 7 -4.243 5.626 -0.439 1.00 0.00 C ATOM 75 C ARG X 7 -4.426 4.117 -0.432 1.00 0.00 C ATOM 76 O ARG X 7 -5.227 3.592 0.331 1.00 0.00 O ATOM 77 CB ARG X 7 -4.880 6.209 -1.695 1.00 0.00 C ATOM 78 CG ARG X 7 -4.822 7.722 -1.755 1.00 0.00 C ATOM 79 CD ARG X 7 -5.149 8.231 -3.146 1.00 0.00 C ATOM 80 NE ARG X 7 -4.169 7.781 -4.135 1.00 0.00 N ATOM 81 CZ ARG X 7 -4.196 8.120 -5.421 1.00 0.00 C ATOM 82 NH1 ARG X 7 -5.164 8.904 -5.886 1.00 0.00 N ATOM 83 NH2 ARG X 7 -3.259 7.668 -6.243 1.00 0.00 N ATOM 0 H ARG X 7 -2.464 6.384 -1.243 1.00 0.00 H new ATOM 0 HA ARG X 7 -4.731 6.037 0.445 1.00 0.00 H new ATOM 0 HB2 ARG X 7 -4.378 5.799 -2.571 1.00 0.00 H new ATOM 0 HB3 ARG X 7 -5.921 5.891 -1.746 1.00 0.00 H new ATOM 0 HG2 ARG X 7 -5.525 8.144 -1.036 1.00 0.00 H new ATOM 0 HG3 ARG X 7 -3.828 8.062 -1.465 1.00 0.00 H new ATOM 0 HD2 ARG X 7 -6.142 7.886 -3.435 1.00 0.00 H new ATOM 0 HD3 ARG X 7 -5.181 9.320 -3.136 1.00 0.00 H new ATOM 0 HE ARG X 7 -3.417 7.168 -3.818 1.00 0.00 H new ATOM 0 HH11 ARG X 7 -5.889 9.247 -5.256 1.00 0.00 H new ATOM 0 HH12 ARG X 7 -5.182 9.162 -6.873 1.00 0.00 H new ATOM 0 HH21 ARG X 7 -2.519 7.061 -5.889 1.00 0.00 H new ATOM 0 HH22 ARG X 7 -3.278 7.927 -7.229 1.00 0.00 H new ATOM 97 N PHE X 8 -3.680 3.432 -1.293 1.00 0.00 N ATOM 98 CA PHE X 8 -3.768 1.975 -1.406 1.00 0.00 C ATOM 99 C PHE X 8 -3.571 1.288 -0.057 1.00 0.00 C ATOM 100 O PHE X 8 -4.235 0.297 0.241 1.00 0.00 O ATOM 101 CB PHE X 8 -2.739 1.448 -2.407 1.00 0.00 C ATOM 102 CG PHE X 8 -2.924 -0.009 -2.738 1.00 0.00 C ATOM 103 CD1 PHE X 8 -4.094 -0.452 -3.334 1.00 0.00 C ATOM 104 CD2 PHE X 8 -1.935 -0.933 -2.445 1.00 0.00 C ATOM 105 CE1 PHE X 8 -4.272 -1.789 -3.635 1.00 0.00 C ATOM 106 CE2 PHE X 8 -2.107 -2.271 -2.744 1.00 0.00 C ATOM 107 CZ PHE X 8 -3.277 -2.700 -3.340 1.00 0.00 C ATOM 0 H PHE X 8 -3.005 3.861 -1.926 1.00 0.00 H new ATOM 0 HA PHE X 8 -4.771 1.742 -1.762 1.00 0.00 H new ATOM 0 HB2 PHE X 8 -2.802 2.033 -3.325 1.00 0.00 H new ATOM 0 HB3 PHE X 8 -1.738 1.597 -2.002 1.00 0.00 H new ATOM 0 HD1 PHE X 8 -4.876 0.256 -3.566 1.00 0.00 H new ATOM 0 HD2 PHE X 8 -1.019 -0.604 -1.977 1.00 0.00 H new ATOM 0 HE1 PHE X 8 -5.188 -2.121 -4.100 1.00 0.00 H new ATOM 0 HE2 PHE X 8 -1.327 -2.981 -2.512 1.00 0.00 H new ATOM 0 HZ PHE X 8 -3.413 -3.745 -3.575 1.00 0.00 H new ATOM 117 N ASN X 9 -2.662 1.819 0.753 1.00 0.00 N ATOM 118 CA ASN X 9 -2.386 1.252 2.072 1.00 0.00 C ATOM 119 C ASN X 9 -3.621 1.327 2.966 1.00 0.00 C ATOM 120 O ASN X 9 -3.851 0.450 3.793 1.00 0.00 O ATOM 121 CB ASN X 9 -1.210 1.968 2.742 1.00 0.00 C ATOM 122 CG ASN X 9 0.115 1.660 2.075 1.00 0.00 C ATOM 123 OD1 ASN X 9 0.538 0.507 2.003 1.00 0.00 O ATOM 124 ND2 ASN X 9 0.783 2.692 1.587 1.00 0.00 N ATOM 0 H ASN X 9 -2.103 2.640 0.522 1.00 0.00 H new ATOM 0 HA ASN X 9 -2.120 0.204 1.932 1.00 0.00 H new ATOM 0 HB2 ASN X 9 -1.383 3.044 2.718 1.00 0.00 H new ATOM 0 HB3 ASN X 9 -1.161 1.676 3.791 1.00 0.00 H new ATOM 0 HD21 ASN X 9 1.684 2.547 1.131 1.00 0.00 H new ATOM 0 HD22 ASN X 9 0.398 3.633 1.667 1.00 0.00 H new ATOM 131 N TYR X 10 -4.412 2.377 2.787 1.00 0.00 N ATOM 132 CA TYR X 10 -5.628 2.563 3.566 1.00 0.00 C ATOM 133 C TYR X 10 -6.788 1.793 2.934 1.00 0.00 C ATOM 134 O TYR X 10 -7.572 1.148 3.631 1.00 0.00 O ATOM 135 CB TYR X 10 -5.967 4.053 3.657 1.00 0.00 C ATOM 136 CG TYR X 10 -7.194 4.352 4.489 1.00 0.00 C ATOM 137 CD1 TYR X 10 -7.322 3.854 5.779 1.00 0.00 C ATOM 138 CD2 TYR X 10 -8.224 5.132 3.982 1.00 0.00 C ATOM 139 CE1 TYR X 10 -8.442 4.123 6.540 1.00 0.00 C ATOM 140 CE2 TYR X 10 -9.348 5.407 4.737 1.00 0.00 C ATOM 141 CZ TYR X 10 -9.453 4.900 6.014 1.00 0.00 C ATOM 142 OH TYR X 10 -10.571 5.171 6.769 1.00 0.00 O ATOM 0 H TYR X 10 -4.232 3.115 2.106 1.00 0.00 H new ATOM 0 HA TYR X 10 -5.464 2.176 4.572 1.00 0.00 H new ATOM 0 HB2 TYR X 10 -5.115 4.584 4.080 1.00 0.00 H new ATOM 0 HB3 TYR X 10 -6.118 4.443 2.651 1.00 0.00 H new ATOM 0 HD1 TYR X 10 -6.532 3.246 6.194 1.00 0.00 H new ATOM 0 HD2 TYR X 10 -8.146 5.530 2.981 1.00 0.00 H new ATOM 0 HE1 TYR X 10 -8.526 3.727 7.541 1.00 0.00 H new ATOM 0 HE2 TYR X 10 -10.140 6.016 4.328 1.00 0.00 H new ATOM 0 HH TYR X 10 -11.187 5.732 6.252 1.00 0.00 H new ATOM 152 N ASP X 11 -6.883 1.885 1.613 1.00 0.00 N ATOM 153 CA ASP X 11 -7.939 1.222 0.848 1.00 0.00 C ATOM 154 C ASP X 11 -7.851 -0.292 0.979 1.00 0.00 C ATOM 155 O ASP X 11 -8.869 -0.988 0.999 1.00 0.00 O ATOM 156 CB ASP X 11 -7.845 1.596 -0.638 1.00 0.00 C ATOM 157 CG ASP X 11 -8.141 3.058 -0.919 1.00 0.00 C ATOM 158 OD1 ASP X 11 -8.520 3.789 0.020 1.00 0.00 O ATOM 159 OD2 ASP X 11 -7.995 3.473 -2.090 1.00 0.00 O ATOM 0 H ASP X 11 -6.232 2.421 1.039 1.00 0.00 H new ATOM 0 HA ASP X 11 -8.892 1.560 1.255 1.00 0.00 H new ATOM 0 HB2 ASP X 11 -6.844 1.361 -1.000 1.00 0.00 H new ATOM 0 HB3 ASP X 11 -8.542 0.978 -1.204 1.00 0.00 H new ATOM 164 N HIS X 12 -6.628 -0.804 1.042 1.00 0.00 N ATOM 165 CA HIS X 12 -6.397 -2.241 1.150 1.00 0.00 C ATOM 166 C HIS X 12 -5.196 -2.540 2.040 1.00 0.00 C ATOM 167 O HIS X 12 -4.133 -2.944 1.561 1.00 0.00 O ATOM 168 CB HIS X 12 -6.188 -2.847 -0.239 1.00 0.00 C ATOM 169 CG HIS X 12 -7.466 -3.057 -0.986 1.00 0.00 C ATOM 170 ND1 HIS X 12 -8.361 -4.049 -0.666 1.00 0.00 N ATOM 171 CD2 HIS X 12 -8.014 -2.374 -2.015 1.00 0.00 C ATOM 172 CE1 HIS X 12 -9.406 -3.972 -1.462 1.00 0.00 C ATOM 173 NE2 HIS X 12 -9.226 -2.961 -2.295 1.00 0.00 N ATOM 0 H HIS X 12 -5.776 -0.243 1.020 1.00 0.00 H new ATOM 0 HA HIS X 12 -7.278 -2.692 1.608 1.00 0.00 H new ATOM 0 HB2 HIS X 12 -5.538 -2.193 -0.820 1.00 0.00 H new ATOM 0 HB3 HIS X 12 -5.672 -3.802 -0.138 1.00 0.00 H new ATOM 0 HD1 HIS X 12 -8.235 -4.739 0.075 1.00 0.00 H new ATOM 0 HD2 HIS X 12 -7.581 -1.525 -2.523 1.00 0.00 H new ATOM 0 HE1 HIS X 12 -10.266 -4.625 -1.439 1.00 0.00 H new ATOM 182 N PRO X 13 -5.357 -2.346 3.358 1.00 0.00 N ATOM 183 CA PRO X 13 -4.295 -2.593 4.333 1.00 0.00 C ATOM 184 C PRO X 13 -3.940 -4.071 4.453 1.00 0.00 C ATOM 185 O PRO X 13 -2.829 -4.417 4.843 1.00 0.00 O ATOM 186 CB PRO X 13 -4.881 -2.078 5.651 1.00 0.00 C ATOM 187 CG PRO X 13 -6.357 -2.138 5.463 1.00 0.00 C ATOM 188 CD PRO X 13 -6.598 -1.876 4.003 1.00 0.00 C ATOM 0 HA PRO X 13 -3.366 -2.101 4.044 1.00 0.00 H new ATOM 0 HB2 PRO X 13 -4.564 -2.695 6.492 1.00 0.00 H new ATOM 0 HB3 PRO X 13 -4.550 -1.061 5.860 1.00 0.00 H new ATOM 0 HG2 PRO X 13 -6.748 -3.113 5.755 1.00 0.00 H new ATOM 0 HG3 PRO X 13 -6.860 -1.394 6.081 1.00 0.00 H new ATOM 0 HD2 PRO X 13 -7.470 -2.417 3.637 1.00 0.00 H new ATOM 0 HD3 PRO X 13 -6.775 -0.818 3.809 1.00 0.00 H new ATOM 196 N GLU X 14 -4.891 -4.937 4.126 1.00 0.00 N ATOM 197 CA GLU X 14 -4.683 -6.376 4.211 1.00 0.00 C ATOM 198 C GLU X 14 -3.673 -6.859 3.169 1.00 0.00 C ATOM 199 O GLU X 14 -2.956 -7.832 3.396 1.00 0.00 O ATOM 200 CB GLU X 14 -6.016 -7.136 4.063 1.00 0.00 C ATOM 201 CG GLU X 14 -6.574 -7.204 2.641 1.00 0.00 C ATOM 202 CD GLU X 14 -7.182 -5.902 2.147 1.00 0.00 C ATOM 203 OE1 GLU X 14 -7.205 -4.916 2.909 1.00 0.00 O ATOM 204 OE2 GLU X 14 -7.639 -5.863 0.986 1.00 0.00 O ATOM 0 H GLU X 14 -5.818 -4.666 3.798 1.00 0.00 H new ATOM 0 HA GLU X 14 -4.273 -6.588 5.198 1.00 0.00 H new ATOM 0 HB2 GLU X 14 -5.879 -8.153 4.431 1.00 0.00 H new ATOM 0 HB3 GLU X 14 -6.759 -6.662 4.705 1.00 0.00 H new ATOM 0 HG2 GLU X 14 -5.773 -7.498 1.962 1.00 0.00 H new ATOM 0 HG3 GLU X 14 -7.332 -7.986 2.597 1.00 0.00 H new ATOM 211 N ILE X 15 -3.633 -6.186 2.025 1.00 0.00 N ATOM 212 CA ILE X 15 -2.722 -6.566 0.950 1.00 0.00 C ATOM 213 C ILE X 15 -1.276 -6.178 1.265 1.00 0.00 C ATOM 214 O ILE X 15 -0.375 -7.008 1.195 1.00 0.00 O ATOM 215 CB ILE X 15 -3.143 -5.932 -0.395 1.00 0.00 C ATOM 216 CG1 ILE X 15 -4.553 -6.395 -0.779 1.00 0.00 C ATOM 217 CG2 ILE X 15 -2.144 -6.286 -1.493 1.00 0.00 C ATOM 218 CD1 ILE X 15 -5.055 -5.815 -2.084 1.00 0.00 C ATOM 0 H ILE X 15 -4.218 -5.377 1.817 1.00 0.00 H new ATOM 0 HA ILE X 15 -2.779 -7.651 0.865 1.00 0.00 H new ATOM 0 HB ILE X 15 -3.151 -4.848 -0.281 1.00 0.00 H new ATOM 0 HG12 ILE X 15 -4.561 -7.483 -0.849 1.00 0.00 H new ATOM 0 HG13 ILE X 15 -5.244 -6.122 0.018 1.00 0.00 H new ATOM 0 HG21 ILE X 15 -2.458 -5.830 -2.432 1.00 0.00 H new ATOM 0 HG22 ILE X 15 -1.157 -5.912 -1.221 1.00 0.00 H new ATOM 0 HG23 ILE X 15 -2.102 -7.369 -1.612 1.00 0.00 H new ATOM 0 HD11 ILE X 15 -6.058 -6.190 -2.287 1.00 0.00 H new ATOM 0 HD12 ILE X 15 -5.081 -4.728 -2.013 1.00 0.00 H new ATOM 0 HD13 ILE X 15 -4.387 -6.110 -2.894 1.00 0.00 H new ATOM 230 N CYS X 16 -1.056 -4.915 1.594 1.00 0.00 N ATOM 231 CA CYS X 16 0.290 -4.440 1.893 1.00 0.00 C ATOM 232 C CYS X 16 0.731 -4.805 3.308 1.00 0.00 C ATOM 233 O CYS X 16 1.904 -5.109 3.535 1.00 0.00 O ATOM 234 CB CYS X 16 0.395 -2.933 1.666 1.00 0.00 C ATOM 235 SG CYS X 16 0.421 -2.467 -0.097 1.00 0.00 S ATOM 0 H CYS X 16 -1.784 -4.204 1.661 1.00 0.00 H new ATOM 0 HA CYS X 16 0.968 -4.946 1.205 1.00 0.00 H new ATOM 0 HB2 CYS X 16 -0.447 -2.440 2.152 1.00 0.00 H new ATOM 0 HB3 CYS X 16 1.301 -2.563 2.146 1.00 0.00 H new ATOM 240 N GLY X 17 -0.203 -4.772 4.253 1.00 0.00 N ATOM 241 CA GLY X 17 0.107 -5.101 5.637 1.00 0.00 C ATOM 242 C GLY X 17 0.891 -4.009 6.343 1.00 0.00 C ATOM 243 O GLY X 17 0.494 -3.535 7.406 1.00 0.00 O ATOM 0 H GLY X 17 -1.177 -4.521 4.085 1.00 0.00 H new ATOM 0 HA2 GLY X 17 -0.821 -5.283 6.179 1.00 0.00 H new ATOM 0 HA3 GLY X 17 0.679 -6.028 5.665 1.00 0.00 H new ATOM 247 N GLY X 18 2.003 -3.611 5.746 1.00 0.00 N ATOM 248 CA GLY X 18 2.837 -2.577 6.317 1.00 0.00 C ATOM 249 C GLY X 18 4.123 -2.412 5.540 1.00 0.00 C ATOM 250 O GLY X 18 4.592 -1.297 5.324 1.00 0.00 O ATOM 0 H GLY X 18 2.346 -3.992 4.864 1.00 0.00 H new ATOM 0 HA2 GLY X 18 2.293 -1.633 6.327 1.00 0.00 H new ATOM 0 HA3 GLY X 18 3.066 -2.824 7.354 1.00 0.00 H new ATOM 254 N ALA X 19 4.689 -3.534 5.113 1.00 0.00 N ATOM 255 CA ALA X 19 5.926 -3.530 4.352 1.00 0.00 C ATOM 256 C ALA X 19 6.050 -4.810 3.540 1.00 0.00 C ATOM 257 O ALA X 19 5.673 -5.880 4.011 1.00 0.00 O ATOM 258 CB ALA X 19 7.124 -3.373 5.278 1.00 0.00 C ATOM 0 H ALA X 19 4.305 -4.463 5.284 1.00 0.00 H new ATOM 0 HA ALA X 19 5.907 -2.682 3.667 1.00 0.00 H new ATOM 0 HB1 ALA X 19 8.041 -3.372 4.689 1.00 0.00 H new ATOM 0 HB2 ALA X 19 7.042 -2.433 5.823 1.00 0.00 H new ATOM 0 HB3 ALA X 19 7.148 -4.202 5.986 1.00 0.00 H new ATOM 264 N ALA X 20 6.574 -4.679 2.320 1.00 0.00 N ATOM 265 CA ALA X 20 6.762 -5.813 1.410 1.00 0.00 C ATOM 266 C ALA X 20 5.438 -6.503 1.085 1.00 0.00 C ATOM 267 O ALA X 20 5.372 -7.726 0.992 1.00 0.00 O ATOM 268 CB ALA X 20 7.764 -6.807 1.989 1.00 0.00 C ATOM 0 H ALA X 20 6.880 -3.786 1.934 1.00 0.00 H new ATOM 0 HA ALA X 20 7.163 -5.422 0.475 1.00 0.00 H new ATOM 0 HB1 ALA X 20 7.889 -7.641 1.299 1.00 0.00 H new ATOM 0 HB2 ALA X 20 8.723 -6.312 2.138 1.00 0.00 H new ATOM 0 HB3 ALA X 20 7.396 -7.180 2.945 1.00 0.00 H new ATOM 274 N GLY X 21 4.391 -5.703 0.906 1.00 0.00 N ATOM 275 CA GLY X 21 3.080 -6.244 0.586 1.00 0.00 C ATOM 276 C GLY X 21 3.018 -6.825 -0.814 1.00 0.00 C ATOM 277 O GLY X 21 2.257 -7.752 -1.078 1.00 0.00 O ATOM 0 H GLY X 21 4.427 -4.686 0.977 1.00 0.00 H new ATOM 0 HA2 GLY X 21 2.824 -7.018 1.309 1.00 0.00 H new ATOM 0 HA3 GLY X 21 2.332 -5.457 0.683 1.00 0.00 H new ATOM 281 N GLY X 22 3.824 -6.273 -1.710 1.00 0.00 N ATOM 282 CA GLY X 22 3.848 -6.752 -3.078 1.00 0.00 C ATOM 283 C GLY X 22 2.758 -6.130 -3.927 1.00 0.00 C ATOM 284 O GLY X 22 2.066 -6.822 -4.672 1.00 0.00 O ATOM 0 H GLY X 22 4.462 -5.502 -1.514 1.00 0.00 H new ATOM 0 HA2 GLY X 22 4.820 -6.532 -3.520 1.00 0.00 H new ATOM 0 HA3 GLY X 22 3.734 -7.836 -3.083 1.00 0.00 H new TER 288 GLY X 22