USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=4 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 H3 : X 1 GLY N : X 22 GLY C :(NH2R) USER MOD Single : X 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 2 HIS : no HE2:sc= 1.08 K(o=1.1,f=-3.9!) USER MOD Single : X 4 SER OG : rot 180:sc= 0 USER MOD Single : X 9 ASN : amide:sc= -1.3 K(o=-1.3,f=-3.6!) USER MOD Single : X 10 TYR OH : rot 180:sc= 0 USER MOD Single : X 12 HIS : no HE2:sc= -0.242 K(o=-0.24,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY X 1 4.455 -5.514 -3.997 1.00 0.00 N ATOM 2 CA GLY X 1 3.099 -5.067 -4.251 1.00 0.00 C ATOM 3 C GLY X 1 3.068 -3.766 -5.027 1.00 0.00 C ATOM 4 O GLY X 1 3.692 -3.649 -6.085 1.00 0.00 O ATOM 0 H1 GLY X 1 4.432 -6.407 -3.464 1.00 0.00 H new ATOM 0 H2 GLY X 1 4.947 -5.663 -4.901 1.00 0.00 H new ATOM 0 HA2 GLY X 1 2.562 -5.835 -4.808 1.00 0.00 H new ATOM 0 HA3 GLY X 1 2.576 -4.937 -3.303 1.00 0.00 H new ATOM 8 N HIS X 2 2.350 -2.786 -4.498 1.00 0.00 N ATOM 9 CA HIS X 2 2.240 -1.476 -5.129 1.00 0.00 C ATOM 10 C HIS X 2 1.706 -0.467 -4.126 1.00 0.00 C ATOM 11 O HIS X 2 1.015 0.483 -4.490 1.00 0.00 O ATOM 12 CB HIS X 2 1.307 -1.536 -6.345 1.00 0.00 C ATOM 13 CG HIS X 2 1.995 -1.261 -7.649 1.00 0.00 C ATOM 14 ND1 HIS X 2 3.063 -2.002 -8.107 1.00 0.00 N ATOM 15 CD2 HIS X 2 1.754 -0.326 -8.598 1.00 0.00 C ATOM 16 CE1 HIS X 2 3.452 -1.536 -9.280 1.00 0.00 C ATOM 17 NE2 HIS X 2 2.674 -0.519 -9.601 1.00 0.00 N ATOM 0 H HIS X 2 1.830 -2.874 -3.625 1.00 0.00 H new ATOM 0 HA HIS X 2 3.231 -1.170 -5.465 1.00 0.00 H new ATOM 0 HB2 HIS X 2 0.846 -2.523 -6.389 1.00 0.00 H new ATOM 0 HB3 HIS X 2 0.502 -0.813 -6.210 1.00 0.00 H new ATOM 0 HD1 HIS X 2 3.487 -2.789 -7.616 1.00 0.00 H new ATOM 0 HD2 HIS X 2 0.983 0.430 -8.572 1.00 0.00 H new ATOM 0 HE1 HIS X 2 4.267 -1.921 -9.875 1.00 0.00 H new ATOM 26 N CYS X 3 2.027 -0.687 -2.860 1.00 0.00 N ATOM 27 CA CYS X 3 1.572 0.184 -1.782 1.00 0.00 C ATOM 28 C CYS X 3 2.431 1.439 -1.648 1.00 0.00 C ATOM 29 O CYS X 3 2.773 1.858 -0.543 1.00 0.00 O ATOM 30 CB CYS X 3 1.543 -0.593 -0.469 1.00 0.00 C ATOM 31 SG CYS X 3 0.415 -2.023 -0.505 1.00 0.00 S ATOM 0 H CYS X 3 2.606 -1.468 -2.550 1.00 0.00 H new ATOM 0 HA CYS X 3 0.564 0.519 -2.028 1.00 0.00 H new ATOM 0 HB2 CYS X 3 2.550 -0.939 -0.237 1.00 0.00 H new ATOM 0 HB3 CYS X 3 1.243 0.078 0.336 1.00 0.00 H new ATOM 36 N SER X 4 2.750 2.054 -2.777 1.00 0.00 N ATOM 37 CA SER X 4 3.531 3.279 -2.779 1.00 0.00 C ATOM 38 C SER X 4 2.608 4.446 -2.456 1.00 0.00 C ATOM 39 O SER X 4 2.998 5.410 -1.799 1.00 0.00 O ATOM 40 CB SER X 4 4.206 3.481 -4.140 1.00 0.00 C ATOM 41 OG SER X 4 5.083 4.593 -4.123 1.00 0.00 O ATOM 0 H SER X 4 2.479 1.724 -3.703 1.00 0.00 H new ATOM 0 HA SER X 4 4.316 3.217 -2.026 1.00 0.00 H new ATOM 0 HB2 SER X 4 4.761 2.582 -4.409 1.00 0.00 H new ATOM 0 HB3 SER X 4 3.445 3.628 -4.907 1.00 0.00 H new ATOM 0 HG SER X 4 5.499 4.695 -5.004 1.00 0.00 H new ATOM 47 N ASP X 5 1.372 4.328 -2.923 1.00 0.00 N ATOM 48 CA ASP X 5 0.348 5.337 -2.700 1.00 0.00 C ATOM 49 C ASP X 5 -0.258 5.159 -1.310 1.00 0.00 C ATOM 50 O ASP X 5 -0.766 4.084 -0.981 1.00 0.00 O ATOM 51 CB ASP X 5 -0.731 5.207 -3.788 1.00 0.00 C ATOM 52 CG ASP X 5 -1.866 6.217 -3.682 1.00 0.00 C ATOM 53 OD1 ASP X 5 -1.951 6.958 -2.683 1.00 0.00 O ATOM 54 OD2 ASP X 5 -2.702 6.258 -4.606 1.00 0.00 O ATOM 0 H ASP X 5 1.052 3.528 -3.468 1.00 0.00 H new ATOM 0 HA ASP X 5 0.787 6.333 -2.755 1.00 0.00 H new ATOM 0 HB2 ASP X 5 -0.258 5.313 -4.764 1.00 0.00 H new ATOM 0 HB3 ASP X 5 -1.152 4.202 -3.745 1.00 0.00 H new ATOM 59 N PRO X 6 -0.212 6.211 -0.473 1.00 0.00 N ATOM 60 CA PRO X 6 -0.762 6.175 0.884 1.00 0.00 C ATOM 61 C PRO X 6 -2.245 5.810 0.894 1.00 0.00 C ATOM 62 O PRO X 6 -2.737 5.190 1.837 1.00 0.00 O ATOM 63 CB PRO X 6 -0.555 7.603 1.408 1.00 0.00 C ATOM 64 CG PRO X 6 -0.283 8.434 0.199 1.00 0.00 C ATOM 65 CD PRO X 6 0.380 7.520 -0.788 1.00 0.00 C ATOM 0 HA PRO X 6 -0.274 5.417 1.497 1.00 0.00 H new ATOM 0 HB2 PRO X 6 -1.438 7.959 1.938 1.00 0.00 H new ATOM 0 HB3 PRO X 6 0.278 7.647 2.110 1.00 0.00 H new ATOM 0 HG2 PRO X 6 -1.207 8.845 -0.208 1.00 0.00 H new ATOM 0 HG3 PRO X 6 0.361 9.279 0.443 1.00 0.00 H new ATOM 0 HD2 PRO X 6 0.175 7.819 -1.816 1.00 0.00 H new ATOM 0 HD3 PRO X 6 1.463 7.513 -0.668 1.00 0.00 H new ATOM 73 N ARG X 7 -2.946 6.186 -0.169 1.00 0.00 N ATOM 74 CA ARG X 7 -4.366 5.893 -0.295 1.00 0.00 C ATOM 75 C ARG X 7 -4.590 4.391 -0.413 1.00 0.00 C ATOM 76 O ARG X 7 -5.467 3.836 0.241 1.00 0.00 O ATOM 77 CB ARG X 7 -4.952 6.608 -1.511 1.00 0.00 C ATOM 78 CG ARG X 7 -4.797 8.117 -1.453 1.00 0.00 C ATOM 79 CD ARG X 7 -5.232 8.770 -2.753 1.00 0.00 C ATOM 80 NE ARG X 7 -4.471 8.260 -3.891 1.00 0.00 N ATOM 81 CZ ARG X 7 -4.636 8.656 -5.149 1.00 0.00 C ATOM 82 NH1 ARG X 7 -5.517 9.607 -5.447 1.00 0.00 N ATOM 83 NH2 ARG X 7 -3.911 8.093 -6.105 1.00 0.00 N ATOM 0 H ARG X 7 -2.551 6.697 -0.959 1.00 0.00 H new ATOM 0 HA ARG X 7 -4.872 6.253 0.600 1.00 0.00 H new ATOM 0 HB2 ARG X 7 -4.466 6.234 -2.412 1.00 0.00 H new ATOM 0 HB3 ARG X 7 -6.011 6.361 -1.594 1.00 0.00 H new ATOM 0 HG2 ARG X 7 -5.390 8.514 -0.629 1.00 0.00 H new ATOM 0 HG3 ARG X 7 -3.757 8.370 -1.248 1.00 0.00 H new ATOM 0 HD2 ARG X 7 -6.295 8.589 -2.914 1.00 0.00 H new ATOM 0 HD3 ARG X 7 -5.100 9.850 -2.681 1.00 0.00 H new ATOM 0 HE ARG X 7 -3.763 7.549 -3.707 1.00 0.00 H new ATOM 0 HH11 ARG X 7 -6.072 10.038 -4.708 1.00 0.00 H new ATOM 0 HH12 ARG X 7 -5.638 9.905 -6.415 1.00 0.00 H new ATOM 0 HH21 ARG X 7 -3.236 7.365 -5.871 1.00 0.00 H new ATOM 0 HH22 ARG X 7 -4.028 8.388 -7.074 1.00 0.00 H new ATOM 97 N PHE X 8 -3.775 3.744 -1.241 1.00 0.00 N ATOM 98 CA PHE X 8 -3.865 2.298 -1.446 1.00 0.00 C ATOM 99 C PHE X 8 -3.594 1.560 -0.138 1.00 0.00 C ATOM 100 O PHE X 8 -4.223 0.546 0.156 1.00 0.00 O ATOM 101 CB PHE X 8 -2.876 1.845 -2.529 1.00 0.00 C ATOM 102 CG PHE X 8 -2.994 0.389 -2.899 1.00 0.00 C ATOM 103 CD1 PHE X 8 -4.237 -0.203 -3.071 1.00 0.00 C ATOM 104 CD2 PHE X 8 -1.860 -0.389 -3.075 1.00 0.00 C ATOM 105 CE1 PHE X 8 -4.345 -1.537 -3.411 1.00 0.00 C ATOM 106 CE2 PHE X 8 -1.963 -1.724 -3.416 1.00 0.00 C ATOM 107 CZ PHE X 8 -3.207 -2.299 -3.583 1.00 0.00 C ATOM 0 H PHE X 8 -3.041 4.199 -1.784 1.00 0.00 H new ATOM 0 HA PHE X 8 -4.875 2.059 -1.779 1.00 0.00 H new ATOM 0 HB2 PHE X 8 -3.030 2.450 -3.423 1.00 0.00 H new ATOM 0 HB3 PHE X 8 -1.861 2.040 -2.183 1.00 0.00 H new ATOM 0 HD1 PHE X 8 -5.132 0.387 -2.937 1.00 0.00 H new ATOM 0 HD2 PHE X 8 -0.884 0.054 -2.944 1.00 0.00 H new ATOM 0 HE1 PHE X 8 -5.319 -1.984 -3.542 1.00 0.00 H new ATOM 0 HE2 PHE X 8 -1.071 -2.317 -3.552 1.00 0.00 H new ATOM 0 HZ PHE X 8 -3.290 -3.343 -3.848 1.00 0.00 H new ATOM 117 N ASN X 9 -2.663 2.090 0.649 1.00 0.00 N ATOM 118 CA ASN X 9 -2.310 1.501 1.940 1.00 0.00 C ATOM 119 C ASN X 9 -3.519 1.478 2.869 1.00 0.00 C ATOM 120 O ASN X 9 -3.737 0.514 3.601 1.00 0.00 O ATOM 121 CB ASN X 9 -1.167 2.284 2.593 1.00 0.00 C ATOM 122 CG ASN X 9 0.195 1.908 2.041 1.00 0.00 C ATOM 123 OD1 ASN X 9 0.703 0.819 2.299 1.00 0.00 O ATOM 124 ND2 ASN X 9 0.793 2.801 1.266 1.00 0.00 N ATOM 0 H ASN X 9 -2.136 2.931 0.415 1.00 0.00 H new ATOM 0 HA ASN X 9 -1.982 0.476 1.766 1.00 0.00 H new ATOM 0 HB2 ASN X 9 -1.332 3.351 2.444 1.00 0.00 H new ATOM 0 HB3 ASN X 9 -1.179 2.107 3.668 1.00 0.00 H new ATOM 0 HD21 ASN X 9 1.706 2.595 0.861 1.00 0.00 H new ATOM 0 HD22 ASN X 9 0.340 3.695 1.074 1.00 0.00 H new ATOM 131 N TYR X 10 -4.302 2.548 2.828 1.00 0.00 N ATOM 132 CA TYR X 10 -5.495 2.660 3.656 1.00 0.00 C ATOM 133 C TYR X 10 -6.639 1.837 3.065 1.00 0.00 C ATOM 134 O TYR X 10 -7.375 1.168 3.791 1.00 0.00 O ATOM 135 CB TYR X 10 -5.911 4.130 3.778 1.00 0.00 C ATOM 136 CG TYR X 10 -7.114 4.356 4.667 1.00 0.00 C ATOM 137 CD1 TYR X 10 -7.157 3.840 5.957 1.00 0.00 C ATOM 138 CD2 TYR X 10 -8.204 5.087 4.216 1.00 0.00 C ATOM 139 CE1 TYR X 10 -8.254 4.046 6.771 1.00 0.00 C ATOM 140 CE2 TYR X 10 -9.305 5.298 5.024 1.00 0.00 C ATOM 141 CZ TYR X 10 -9.325 4.775 6.300 1.00 0.00 C ATOM 142 OH TYR X 10 -10.420 4.983 7.107 1.00 0.00 O ATOM 0 H TYR X 10 -4.131 3.354 2.227 1.00 0.00 H new ATOM 0 HA TYR X 10 -5.267 2.271 4.648 1.00 0.00 H new ATOM 0 HB2 TYR X 10 -5.070 4.704 4.168 1.00 0.00 H new ATOM 0 HB3 TYR X 10 -6.128 4.519 2.783 1.00 0.00 H new ATOM 0 HD1 TYR X 10 -6.319 3.269 6.329 1.00 0.00 H new ATOM 0 HD2 TYR X 10 -8.192 5.498 3.217 1.00 0.00 H new ATOM 0 HE1 TYR X 10 -8.272 3.638 7.771 1.00 0.00 H new ATOM 0 HE2 TYR X 10 -10.145 5.869 4.658 1.00 0.00 H new ATOM 0 HH TYR X 10 -11.085 5.517 6.624 1.00 0.00 H new ATOM 152 N ASP X 11 -6.778 1.906 1.745 1.00 0.00 N ATOM 153 CA ASP X 11 -7.827 1.186 1.023 1.00 0.00 C ATOM 154 C ASP X 11 -7.660 -0.325 1.171 1.00 0.00 C ATOM 155 O ASP X 11 -8.634 -1.058 1.341 1.00 0.00 O ATOM 156 CB ASP X 11 -7.803 1.579 -0.459 1.00 0.00 C ATOM 157 CG ASP X 11 -8.797 0.801 -1.305 1.00 0.00 C ATOM 158 OD1 ASP X 11 -10.001 0.822 -0.989 1.00 0.00 O ATOM 159 OD2 ASP X 11 -8.366 0.180 -2.303 1.00 0.00 O ATOM 0 H ASP X 11 -6.169 2.461 1.144 1.00 0.00 H new ATOM 0 HA ASP X 11 -8.790 1.461 1.453 1.00 0.00 H new ATOM 0 HB2 ASP X 11 -8.016 2.644 -0.548 1.00 0.00 H new ATOM 0 HB3 ASP X 11 -6.799 1.421 -0.853 1.00 0.00 H new ATOM 164 N HIS X 12 -6.421 -0.789 1.110 1.00 0.00 N ATOM 165 CA HIS X 12 -6.138 -2.210 1.236 1.00 0.00 C ATOM 166 C HIS X 12 -5.042 -2.485 2.258 1.00 0.00 C ATOM 167 O HIS X 12 -3.895 -2.775 1.904 1.00 0.00 O ATOM 168 CB HIS X 12 -5.775 -2.806 -0.122 1.00 0.00 C ATOM 169 CG HIS X 12 -6.976 -3.101 -0.957 1.00 0.00 C ATOM 170 ND1 HIS X 12 -7.890 -4.080 -0.643 1.00 0.00 N ATOM 171 CD2 HIS X 12 -7.441 -2.503 -2.072 1.00 0.00 C ATOM 172 CE1 HIS X 12 -8.867 -4.066 -1.526 1.00 0.00 C ATOM 173 NE2 HIS X 12 -8.624 -3.113 -2.410 1.00 0.00 N ATOM 0 H HIS X 12 -5.597 -0.203 0.974 1.00 0.00 H new ATOM 0 HA HIS X 12 -7.045 -2.693 1.599 1.00 0.00 H new ATOM 0 HB2 HIS X 12 -5.126 -2.113 -0.657 1.00 0.00 H new ATOM 0 HB3 HIS X 12 -5.207 -3.724 0.028 1.00 0.00 H new ATOM 0 HD1 HIS X 12 -7.822 -4.718 0.150 1.00 0.00 H new ATOM 0 HD2 HIS X 12 -6.968 -1.690 -2.604 1.00 0.00 H new ATOM 0 HE1 HIS X 12 -9.724 -4.723 -1.528 1.00 0.00 H new ATOM 182 N PRO X 13 -5.392 -2.417 3.553 1.00 0.00 N ATOM 183 CA PRO X 13 -4.453 -2.672 4.643 1.00 0.00 C ATOM 184 C PRO X 13 -4.048 -4.143 4.718 1.00 0.00 C ATOM 185 O PRO X 13 -3.002 -4.480 5.267 1.00 0.00 O ATOM 186 CB PRO X 13 -5.233 -2.264 5.895 1.00 0.00 C ATOM 187 CG PRO X 13 -6.666 -2.414 5.517 1.00 0.00 C ATOM 188 CD PRO X 13 -6.744 -2.097 4.051 1.00 0.00 C ATOM 0 HA PRO X 13 -3.520 -2.123 4.516 1.00 0.00 H new ATOM 0 HB2 PRO X 13 -4.979 -2.899 6.744 1.00 0.00 H new ATOM 0 HB3 PRO X 13 -5.006 -1.238 6.186 1.00 0.00 H new ATOM 0 HG2 PRO X 13 -7.018 -3.426 5.716 1.00 0.00 H new ATOM 0 HG3 PRO X 13 -7.295 -1.738 6.096 1.00 0.00 H new ATOM 0 HD2 PRO X 13 -7.507 -2.695 3.552 1.00 0.00 H new ATOM 0 HD3 PRO X 13 -6.997 -1.051 3.880 1.00 0.00 H new ATOM 196 N GLU X 14 -4.881 -5.012 4.153 1.00 0.00 N ATOM 197 CA GLU X 14 -4.610 -6.445 4.145 1.00 0.00 C ATOM 198 C GLU X 14 -3.475 -6.768 3.178 1.00 0.00 C ATOM 199 O GLU X 14 -2.540 -7.488 3.521 1.00 0.00 O ATOM 200 CB GLU X 14 -5.869 -7.259 3.778 1.00 0.00 C ATOM 201 CG GLU X 14 -7.089 -6.429 3.378 1.00 0.00 C ATOM 202 CD GLU X 14 -7.007 -5.870 1.969 1.00 0.00 C ATOM 203 OE1 GLU X 14 -6.000 -5.223 1.645 1.00 0.00 O ATOM 204 OE2 GLU X 14 -7.962 -6.052 1.189 1.00 0.00 O ATOM 0 H GLU X 14 -5.752 -4.747 3.693 1.00 0.00 H new ATOM 0 HA GLU X 14 -4.310 -6.729 5.154 1.00 0.00 H new ATOM 0 HB2 GLU X 14 -5.621 -7.930 2.956 1.00 0.00 H new ATOM 0 HB3 GLU X 14 -6.138 -7.884 4.629 1.00 0.00 H new ATOM 0 HG2 GLU X 14 -7.983 -7.047 3.463 1.00 0.00 H new ATOM 0 HG3 GLU X 14 -7.204 -5.604 4.081 1.00 0.00 H new ATOM 211 N ILE X 15 -3.567 -6.224 1.972 1.00 0.00 N ATOM 212 CA ILE X 15 -2.553 -6.446 0.950 1.00 0.00 C ATOM 213 C ILE X 15 -1.239 -5.786 1.351 1.00 0.00 C ATOM 214 O ILE X 15 -0.171 -6.401 1.289 1.00 0.00 O ATOM 215 CB ILE X 15 -2.997 -5.890 -0.421 1.00 0.00 C ATOM 216 CG1 ILE X 15 -4.385 -6.425 -0.792 1.00 0.00 C ATOM 217 CG2 ILE X 15 -1.978 -6.249 -1.495 1.00 0.00 C ATOM 218 CD1 ILE X 15 -4.887 -5.934 -2.135 1.00 0.00 C ATOM 0 H ILE X 15 -4.337 -5.623 1.677 1.00 0.00 H new ATOM 0 HA ILE X 15 -2.415 -7.524 0.862 1.00 0.00 H new ATOM 0 HB ILE X 15 -3.056 -4.804 -0.353 1.00 0.00 H new ATOM 0 HG12 ILE X 15 -4.354 -7.515 -0.802 1.00 0.00 H new ATOM 0 HG13 ILE X 15 -5.096 -6.133 -0.019 1.00 0.00 H new ATOM 0 HG21 ILE X 15 -2.305 -5.850 -2.455 1.00 0.00 H new ATOM 0 HG22 ILE X 15 -1.010 -5.821 -1.235 1.00 0.00 H new ATOM 0 HG23 ILE X 15 -1.889 -7.333 -1.564 1.00 0.00 H new ATOM 0 HD11 ILE X 15 -5.874 -6.353 -2.330 1.00 0.00 H new ATOM 0 HD12 ILE X 15 -4.951 -4.846 -2.124 1.00 0.00 H new ATOM 0 HD13 ILE X 15 -4.198 -6.249 -2.918 1.00 0.00 H new ATOM 230 N CYS X 16 -1.328 -4.529 1.764 1.00 0.00 N ATOM 231 CA CYS X 16 -0.154 -3.773 2.176 1.00 0.00 C ATOM 232 C CYS X 16 0.453 -4.349 3.448 1.00 0.00 C ATOM 233 O CYS X 16 1.676 -4.394 3.596 1.00 0.00 O ATOM 234 CB CYS X 16 -0.518 -2.301 2.353 1.00 0.00 C ATOM 235 SG CYS X 16 -1.049 -1.510 0.802 1.00 0.00 S ATOM 0 H CYS X 16 -2.204 -4.010 1.823 1.00 0.00 H new ATOM 0 HA CYS X 16 0.602 -3.851 1.394 1.00 0.00 H new ATOM 0 HB2 CYS X 16 -1.316 -2.216 3.090 1.00 0.00 H new ATOM 0 HB3 CYS X 16 0.343 -1.765 2.752 1.00 0.00 H new ATOM 240 N GLY X 17 -0.399 -4.817 4.353 1.00 0.00 N ATOM 241 CA GLY X 17 0.073 -5.413 5.590 1.00 0.00 C ATOM 242 C GLY X 17 0.514 -6.852 5.394 1.00 0.00 C ATOM 243 O GLY X 17 0.189 -7.725 6.195 1.00 0.00 O ATOM 0 H GLY X 17 -1.414 -4.794 4.252 1.00 0.00 H new ATOM 0 HA2 GLY X 17 0.906 -4.828 5.980 1.00 0.00 H new ATOM 0 HA3 GLY X 17 -0.720 -5.375 6.337 1.00 0.00 H new ATOM 247 N GLY X 18 1.255 -7.089 4.323 1.00 0.00 N ATOM 248 CA GLY X 18 1.738 -8.417 4.018 1.00 0.00 C ATOM 249 C GLY X 18 2.722 -8.397 2.870 1.00 0.00 C ATOM 250 O GLY X 18 3.788 -9.008 2.947 1.00 0.00 O ATOM 0 H GLY X 18 1.533 -6.373 3.651 1.00 0.00 H new ATOM 0 HA2 GLY X 18 2.215 -8.844 4.900 1.00 0.00 H new ATOM 0 HA3 GLY X 18 0.897 -9.063 3.767 1.00 0.00 H new ATOM 254 N ALA X 19 2.373 -7.677 1.808 1.00 0.00 N ATOM 255 CA ALA X 19 3.235 -7.558 0.637 1.00 0.00 C ATOM 256 C ALA X 19 4.361 -6.552 0.884 1.00 0.00 C ATOM 257 O ALA X 19 4.551 -5.608 0.115 1.00 0.00 O ATOM 258 CB ALA X 19 2.418 -7.157 -0.584 1.00 0.00 C ATOM 0 H ALA X 19 1.494 -7.165 1.735 1.00 0.00 H new ATOM 0 HA ALA X 19 3.689 -8.531 0.449 1.00 0.00 H new ATOM 0 HB1 ALA X 19 3.075 -7.072 -1.450 1.00 0.00 H new ATOM 0 HB2 ALA X 19 1.658 -7.914 -0.778 1.00 0.00 H new ATOM 0 HB3 ALA X 19 1.935 -6.197 -0.400 1.00 0.00 H new ATOM 264 N ALA X 20 5.098 -6.763 1.966 1.00 0.00 N ATOM 265 CA ALA X 20 6.201 -5.889 2.330 1.00 0.00 C ATOM 266 C ALA X 20 7.344 -6.014 1.331 1.00 0.00 C ATOM 267 O ALA X 20 7.762 -7.117 0.986 1.00 0.00 O ATOM 268 CB ALA X 20 6.686 -6.209 3.736 1.00 0.00 C ATOM 0 H ALA X 20 4.949 -7.539 2.611 1.00 0.00 H new ATOM 0 HA ALA X 20 5.843 -4.860 2.309 1.00 0.00 H new ATOM 0 HB1 ALA X 20 7.512 -5.547 3.995 1.00 0.00 H new ATOM 0 HB2 ALA X 20 5.870 -6.065 4.444 1.00 0.00 H new ATOM 0 HB3 ALA X 20 7.024 -7.244 3.777 1.00 0.00 H new ATOM 274 N GLY X 21 7.837 -4.873 0.868 1.00 0.00 N ATOM 275 CA GLY X 21 8.923 -4.865 -0.093 1.00 0.00 C ATOM 276 C GLY X 21 8.469 -5.297 -1.473 1.00 0.00 C ATOM 277 O GLY X 21 9.228 -5.907 -2.223 1.00 0.00 O ATOM 0 H GLY X 21 7.503 -3.949 1.142 1.00 0.00 H new ATOM 0 HA2 GLY X 21 9.349 -3.863 -0.149 1.00 0.00 H new ATOM 0 HA3 GLY X 21 9.716 -5.529 0.251 1.00 0.00 H new ATOM 281 N GLY X 22 7.228 -4.971 -1.806 1.00 0.00 N ATOM 282 CA GLY X 22 6.689 -5.326 -3.098 1.00 0.00 C ATOM 283 C GLY X 22 5.301 -4.761 -3.302 1.00 0.00 C ATOM 284 O GLY X 22 5.001 -3.660 -2.834 1.00 0.00 O ATOM 0 H GLY X 22 6.584 -4.464 -1.199 1.00 0.00 H new ATOM 0 HA2 GLY X 22 7.351 -4.957 -3.882 1.00 0.00 H new ATOM 0 HA3 GLY X 22 6.657 -6.411 -3.193 1.00 0.00 H new TER 288 GLY X 22