USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, 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 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 HD1:sc= 0 X(o=0,f=-0.09) USER MOD Single : X 4 SER OG : rot 180:sc= 0 USER MOD Single : X 9 ASN : amide:sc= -1.07! C(o=-1.1!,f=-3.1!) USER MOD Single : X 10 TYR OH : rot 180:sc= 0 USER MOD Single : X 12 HIS : no HE2:sc= 0.361 K(o=0.36,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY X 1 4.675 -4.680 -4.911 1.00 0.00 N ATOM 2 CA GLY X 1 3.329 -4.553 -5.436 1.00 0.00 C ATOM 3 C GLY X 1 3.076 -3.172 -6.006 1.00 0.00 C ATOM 4 O GLY X 1 3.672 -2.788 -7.012 1.00 0.00 O ATOM 0 H1 GLY X 1 4.810 -5.638 -4.530 1.00 0.00 H new ATOM 0 H2 GLY X 1 5.362 -4.510 -5.673 1.00 0.00 H new ATOM 0 HA2 GLY X 1 3.169 -5.302 -6.212 1.00 0.00 H new ATOM 0 HA3 GLY X 1 2.609 -4.757 -4.644 1.00 0.00 H new ATOM 8 N HIS X 2 2.209 -2.420 -5.347 1.00 0.00 N ATOM 9 CA HIS X 2 1.887 -1.062 -5.761 1.00 0.00 C ATOM 10 C HIS X 2 1.519 -0.250 -4.534 1.00 0.00 C ATOM 11 O HIS X 2 0.730 0.688 -4.605 1.00 0.00 O ATOM 12 CB HIS X 2 0.731 -1.043 -6.771 1.00 0.00 C ATOM 13 CG HIS X 2 1.131 -1.420 -8.166 1.00 0.00 C ATOM 14 ND1 HIS X 2 2.087 -0.734 -8.889 1.00 0.00 N ATOM 15 CD2 HIS X 2 0.703 -2.422 -8.973 1.00 0.00 C ATOM 16 CE1 HIS X 2 2.227 -1.297 -10.077 1.00 0.00 C ATOM 17 NE2 HIS X 2 1.400 -2.322 -10.152 1.00 0.00 N ATOM 0 H HIS X 2 1.710 -2.731 -4.514 1.00 0.00 H new ATOM 0 HA HIS X 2 2.759 -0.629 -6.251 1.00 0.00 H new ATOM 0 HB2 HIS X 2 -0.046 -1.727 -6.430 1.00 0.00 H new ATOM 0 HB3 HIS X 2 0.293 -0.045 -6.787 1.00 0.00 H new ATOM 0 HD2 HIS X 2 -0.047 -3.161 -8.733 1.00 0.00 H new ATOM 0 HE1 HIS X 2 2.903 -0.973 -10.854 1.00 0.00 H new ATOM 0 HE2 HIS X 2 1.295 -2.941 -10.956 1.00 0.00 H new ATOM 26 N CYS X 3 2.102 -0.631 -3.403 1.00 0.00 N ATOM 27 CA CYS X 3 1.845 0.034 -2.131 1.00 0.00 C ATOM 28 C CYS X 3 2.636 1.335 -2.002 1.00 0.00 C ATOM 29 O CYS X 3 2.995 1.751 -0.900 1.00 0.00 O ATOM 30 CB CYS X 3 2.188 -0.916 -0.985 1.00 0.00 C ATOM 31 SG CYS X 3 1.485 -2.585 -1.191 1.00 0.00 S ATOM 0 H CYS X 3 2.763 -1.406 -3.342 1.00 0.00 H new ATOM 0 HA CYS X 3 0.788 0.295 -2.088 1.00 0.00 H new ATOM 0 HB2 CYS X 3 3.272 -0.995 -0.900 1.00 0.00 H new ATOM 0 HB3 CYS X 3 1.825 -0.490 -0.049 1.00 0.00 H new ATOM 36 N SER X 4 2.883 1.981 -3.131 1.00 0.00 N ATOM 37 CA SER X 4 3.598 3.243 -3.152 1.00 0.00 C ATOM 38 C SER X 4 2.643 4.353 -2.738 1.00 0.00 C ATOM 39 O SER X 4 3.025 5.323 -2.086 1.00 0.00 O ATOM 40 CB SER X 4 4.147 3.504 -4.555 1.00 0.00 C ATOM 41 OG SER X 4 4.774 2.342 -5.077 1.00 0.00 O ATOM 0 H SER X 4 2.595 1.647 -4.051 1.00 0.00 H new ATOM 0 HA SER X 4 4.437 3.210 -2.457 1.00 0.00 H new ATOM 0 HB2 SER X 4 3.337 3.813 -5.215 1.00 0.00 H new ATOM 0 HB3 SER X 4 4.863 4.325 -4.523 1.00 0.00 H new ATOM 0 HG SER X 4 5.116 2.531 -5.976 1.00 0.00 H new ATOM 47 N ASP X 5 1.387 4.171 -3.121 1.00 0.00 N ATOM 48 CA ASP X 5 0.327 5.112 -2.804 1.00 0.00 C ATOM 49 C ASP X 5 -0.050 4.977 -1.328 1.00 0.00 C ATOM 50 O ASP X 5 -0.389 3.886 -0.864 1.00 0.00 O ATOM 51 CB ASP X 5 -0.875 4.830 -3.718 1.00 0.00 C ATOM 52 CG ASP X 5 -2.053 5.753 -3.487 1.00 0.00 C ATOM 53 OD1 ASP X 5 -2.671 5.676 -2.411 1.00 0.00 O ATOM 54 OD2 ASP X 5 -2.385 6.540 -4.395 1.00 0.00 O ATOM 0 H ASP X 5 1.076 3.364 -3.662 1.00 0.00 H new ATOM 0 HA ASP X 5 0.660 6.136 -2.973 1.00 0.00 H new ATOM 0 HB2 ASP X 5 -0.557 4.917 -4.757 1.00 0.00 H new ATOM 0 HB3 ASP X 5 -1.199 3.800 -3.568 1.00 0.00 H new ATOM 59 N PRO X 6 0.027 6.080 -0.561 1.00 0.00 N ATOM 60 CA PRO X 6 -0.285 6.080 0.875 1.00 0.00 C ATOM 61 C PRO X 6 -1.709 5.617 1.166 1.00 0.00 C ATOM 62 O PRO X 6 -1.953 4.880 2.123 1.00 0.00 O ATOM 63 CB PRO X 6 -0.102 7.545 1.294 1.00 0.00 C ATOM 64 CG PRO X 6 -0.110 8.326 0.023 1.00 0.00 C ATOM 65 CD PRO X 6 0.445 7.410 -1.030 1.00 0.00 C ATOM 0 HA PRO X 6 0.355 5.387 1.421 1.00 0.00 H new ATOM 0 HB2 PRO X 6 -0.905 7.867 1.958 1.00 0.00 H new ATOM 0 HB3 PRO X 6 0.834 7.685 1.835 1.00 0.00 H new ATOM 0 HG2 PRO X 6 -1.120 8.646 -0.232 1.00 0.00 H new ATOM 0 HG3 PRO X 6 0.496 9.227 0.115 1.00 0.00 H new ATOM 0 HD2 PRO X 6 0.040 7.636 -2.016 1.00 0.00 H new ATOM 0 HD3 PRO X 6 1.530 7.490 -1.104 1.00 0.00 H new ATOM 73 N ARG X 7 -2.637 6.041 0.326 1.00 0.00 N ATOM 74 CA ARG X 7 -4.034 5.671 0.468 1.00 0.00 C ATOM 75 C ARG X 7 -4.223 4.184 0.194 1.00 0.00 C ATOM 76 O ARG X 7 -4.988 3.527 0.884 1.00 0.00 O ATOM 77 CB ARG X 7 -4.895 6.544 -0.465 1.00 0.00 C ATOM 78 CG ARG X 7 -6.260 5.968 -0.846 1.00 0.00 C ATOM 79 CD ARG X 7 -6.154 5.055 -2.063 1.00 0.00 C ATOM 80 NE ARG X 7 -5.325 5.652 -3.110 1.00 0.00 N ATOM 81 CZ ARG X 7 -5.774 6.478 -4.050 1.00 0.00 C ATOM 82 NH1 ARG X 7 -7.076 6.716 -4.166 1.00 0.00 N ATOM 83 NH2 ARG X 7 -4.914 7.051 -4.884 1.00 0.00 N ATOM 0 H ARG X 7 -2.445 6.649 -0.470 1.00 0.00 H new ATOM 0 HA ARG X 7 -4.358 5.850 1.493 1.00 0.00 H new ATOM 0 HB2 ARG X 7 -5.051 7.510 0.015 1.00 0.00 H new ATOM 0 HB3 ARG X 7 -4.332 6.729 -1.380 1.00 0.00 H new ATOM 0 HG2 ARG X 7 -6.670 5.410 -0.004 1.00 0.00 H new ATOM 0 HG3 ARG X 7 -6.954 6.781 -1.058 1.00 0.00 H new ATOM 0 HD2 ARG X 7 -5.730 4.096 -1.764 1.00 0.00 H new ATOM 0 HD3 ARG X 7 -7.150 4.854 -2.457 1.00 0.00 H new ATOM 0 HE ARG X 7 -4.332 5.418 -3.120 1.00 0.00 H new ATOM 0 HH11 ARG X 7 -7.735 6.264 -3.532 1.00 0.00 H new ATOM 0 HH12 ARG X 7 -7.416 7.350 -4.889 1.00 0.00 H new ATOM 0 HH21 ARG X 7 -3.916 6.856 -4.801 1.00 0.00 H new ATOM 0 HH22 ARG X 7 -5.251 7.686 -5.608 1.00 0.00 H new ATOM 97 N PHE X 8 -3.526 3.670 -0.817 1.00 0.00 N ATOM 98 CA PHE X 8 -3.622 2.256 -1.195 1.00 0.00 C ATOM 99 C PHE X 8 -3.305 1.341 -0.013 1.00 0.00 C ATOM 100 O PHE X 8 -3.967 0.323 0.187 1.00 0.00 O ATOM 101 CB PHE X 8 -2.679 1.941 -2.360 1.00 0.00 C ATOM 102 CG PHE X 8 -2.875 0.564 -2.939 1.00 0.00 C ATOM 103 CD1 PHE X 8 -4.137 0.134 -3.316 1.00 0.00 C ATOM 104 CD2 PHE X 8 -1.801 -0.299 -3.103 1.00 0.00 C ATOM 105 CE1 PHE X 8 -4.324 -1.129 -3.846 1.00 0.00 C ATOM 106 CE2 PHE X 8 -1.983 -1.562 -3.632 1.00 0.00 C ATOM 107 CZ PHE X 8 -3.246 -1.977 -4.004 1.00 0.00 C ATOM 0 H PHE X 8 -2.884 4.213 -1.394 1.00 0.00 H new ATOM 0 HA PHE X 8 -4.650 2.072 -1.508 1.00 0.00 H new ATOM 0 HB2 PHE X 8 -2.827 2.681 -3.146 1.00 0.00 H new ATOM 0 HB3 PHE X 8 -1.648 2.039 -2.019 1.00 0.00 H new ATOM 0 HD1 PHE X 8 -4.984 0.793 -3.194 1.00 0.00 H new ATOM 0 HD2 PHE X 8 -0.811 0.021 -2.814 1.00 0.00 H new ATOM 0 HE1 PHE X 8 -5.313 -1.452 -4.136 1.00 0.00 H new ATOM 0 HE2 PHE X 8 -1.138 -2.224 -3.754 1.00 0.00 H new ATOM 0 HZ PHE X 8 -3.391 -2.964 -4.418 1.00 0.00 H new ATOM 117 N ASN X 9 -2.296 1.718 0.764 1.00 0.00 N ATOM 118 CA ASN X 9 -1.889 0.940 1.934 1.00 0.00 C ATOM 119 C ASN X 9 -3.047 0.809 2.922 1.00 0.00 C ATOM 120 O ASN X 9 -3.291 -0.261 3.474 1.00 0.00 O ATOM 121 CB ASN X 9 -0.682 1.596 2.617 1.00 0.00 C ATOM 122 CG ASN X 9 0.617 1.379 1.857 1.00 0.00 C ATOM 123 OD1 ASN X 9 1.160 0.276 1.830 1.00 0.00 O ATOM 124 ND2 ASN X 9 1.120 2.428 1.225 1.00 0.00 N ATOM 0 H ASN X 9 -1.742 2.560 0.606 1.00 0.00 H new ATOM 0 HA ASN X 9 -1.604 -0.058 1.600 1.00 0.00 H new ATOM 0 HB2 ASN X 9 -0.864 2.666 2.717 1.00 0.00 H new ATOM 0 HB3 ASN X 9 -0.579 1.195 3.625 1.00 0.00 H new ATOM 0 HD21 ASN X 9 1.986 2.336 0.693 1.00 0.00 H new ATOM 0 HD22 ASN X 9 0.642 3.328 1.270 1.00 0.00 H new ATOM 131 N TYR X 10 -3.763 1.905 3.128 1.00 0.00 N ATOM 132 CA TYR X 10 -4.905 1.920 4.035 1.00 0.00 C ATOM 133 C TYR X 10 -6.134 1.305 3.365 1.00 0.00 C ATOM 134 O TYR X 10 -6.933 0.625 4.009 1.00 0.00 O ATOM 135 CB TYR X 10 -5.205 3.358 4.471 1.00 0.00 C ATOM 136 CG TYR X 10 -6.358 3.477 5.443 1.00 0.00 C ATOM 137 CD1 TYR X 10 -6.390 2.725 6.610 1.00 0.00 C ATOM 138 CD2 TYR X 10 -7.414 4.342 5.189 1.00 0.00 C ATOM 139 CE1 TYR X 10 -7.443 2.830 7.498 1.00 0.00 C ATOM 140 CE2 TYR X 10 -8.472 4.454 6.072 1.00 0.00 C ATOM 141 CZ TYR X 10 -8.482 3.696 7.224 1.00 0.00 C ATOM 142 OH TYR X 10 -9.532 3.804 8.105 1.00 0.00 O ATOM 0 H TYR X 10 -3.573 2.800 2.678 1.00 0.00 H new ATOM 0 HA TYR X 10 -4.660 1.324 4.914 1.00 0.00 H new ATOM 0 HB2 TYR X 10 -4.311 3.782 4.929 1.00 0.00 H new ATOM 0 HB3 TYR X 10 -5.425 3.957 3.587 1.00 0.00 H new ATOM 0 HD1 TYR X 10 -5.578 2.047 6.827 1.00 0.00 H new ATOM 0 HD2 TYR X 10 -7.409 4.937 4.287 1.00 0.00 H new ATOM 0 HE1 TYR X 10 -7.453 2.238 8.401 1.00 0.00 H new ATOM 0 HE2 TYR X 10 -9.286 5.131 5.861 1.00 0.00 H new ATOM 0 HH TYR X 10 -10.179 4.457 7.765 1.00 0.00 H new ATOM 152 N ASP X 11 -6.269 1.569 2.070 1.00 0.00 N ATOM 153 CA ASP X 11 -7.387 1.076 1.264 1.00 0.00 C ATOM 154 C ASP X 11 -7.436 -0.446 1.273 1.00 0.00 C ATOM 155 O ASP X 11 -8.509 -1.046 1.311 1.00 0.00 O ATOM 156 CB ASP X 11 -7.250 1.592 -0.175 1.00 0.00 C ATOM 157 CG ASP X 11 -8.426 1.225 -1.062 1.00 0.00 C ATOM 158 OD1 ASP X 11 -9.560 1.631 -0.746 1.00 0.00 O ATOM 159 OD2 ASP X 11 -8.206 0.551 -2.094 1.00 0.00 O ATOM 0 H ASP X 11 -5.603 2.135 1.544 1.00 0.00 H new ATOM 0 HA ASP X 11 -8.317 1.446 1.696 1.00 0.00 H new ATOM 0 HB2 ASP X 11 -7.144 2.677 -0.156 1.00 0.00 H new ATOM 0 HB3 ASP X 11 -6.336 1.190 -0.612 1.00 0.00 H new ATOM 164 N HIS X 12 -6.266 -1.073 1.239 1.00 0.00 N ATOM 165 CA HIS X 12 -6.190 -2.526 1.245 1.00 0.00 C ATOM 166 C HIS X 12 -5.187 -3.033 2.270 1.00 0.00 C ATOM 167 O HIS X 12 -4.050 -3.379 1.937 1.00 0.00 O ATOM 168 CB HIS X 12 -5.856 -3.057 -0.147 1.00 0.00 C ATOM 169 CG HIS X 12 -7.025 -3.002 -1.072 1.00 0.00 C ATOM 170 ND1 HIS X 12 -8.119 -3.824 -0.948 1.00 0.00 N ATOM 171 CD2 HIS X 12 -7.297 -2.168 -2.095 1.00 0.00 C ATOM 172 CE1 HIS X 12 -9.017 -3.492 -1.853 1.00 0.00 C ATOM 173 NE2 HIS X 12 -8.547 -2.483 -2.567 1.00 0.00 N ATOM 0 H HIS X 12 -5.363 -0.600 1.207 1.00 0.00 H new ATOM 0 HA HIS X 12 -7.171 -2.903 1.532 1.00 0.00 H new ATOM 0 HB2 HIS X 12 -5.036 -2.475 -0.568 1.00 0.00 H new ATOM 0 HB3 HIS X 12 -5.508 -4.087 -0.066 1.00 0.00 H new ATOM 0 HD1 HIS X 12 -8.220 -4.573 -0.263 1.00 0.00 H new ATOM 0 HD2 HIS X 12 -6.649 -1.392 -2.475 1.00 0.00 H new ATOM 0 HE1 HIS X 12 -9.978 -3.966 -1.989 1.00 0.00 H new ATOM 182 N PRO X 13 -5.616 -3.100 3.542 1.00 0.00 N ATOM 183 CA PRO X 13 -4.781 -3.582 4.642 1.00 0.00 C ATOM 184 C PRO X 13 -4.386 -5.046 4.462 1.00 0.00 C ATOM 185 O PRO X 13 -3.348 -5.483 4.961 1.00 0.00 O ATOM 186 CB PRO X 13 -5.665 -3.410 5.882 1.00 0.00 C ATOM 187 CG PRO X 13 -7.059 -3.355 5.360 1.00 0.00 C ATOM 188 CD PRO X 13 -6.965 -2.723 4.001 1.00 0.00 C ATOM 0 HA PRO X 13 -3.840 -3.035 4.706 1.00 0.00 H new ATOM 0 HB2 PRO X 13 -5.536 -4.241 6.576 1.00 0.00 H new ATOM 0 HB3 PRO X 13 -5.411 -2.499 6.424 1.00 0.00 H new ATOM 0 HG2 PRO X 13 -7.492 -4.353 5.297 1.00 0.00 H new ATOM 0 HG3 PRO X 13 -7.700 -2.770 6.019 1.00 0.00 H new ATOM 0 HD2 PRO X 13 -7.737 -3.098 3.329 1.00 0.00 H new ATOM 0 HD3 PRO X 13 -7.084 -1.641 4.052 1.00 0.00 H new ATOM 196 N GLU X 14 -5.221 -5.794 3.741 1.00 0.00 N ATOM 197 CA GLU X 14 -4.968 -7.204 3.483 1.00 0.00 C ATOM 198 C GLU X 14 -3.735 -7.367 2.597 1.00 0.00 C ATOM 199 O GLU X 14 -2.979 -8.327 2.735 1.00 0.00 O ATOM 200 CB GLU X 14 -6.191 -7.880 2.825 1.00 0.00 C ATOM 201 CG GLU X 14 -6.463 -7.451 1.383 1.00 0.00 C ATOM 202 CD GLU X 14 -7.331 -6.212 1.267 1.00 0.00 C ATOM 203 OE1 GLU X 14 -7.150 -5.277 2.065 1.00 0.00 O ATOM 204 OE2 GLU X 14 -8.172 -6.151 0.346 1.00 0.00 O ATOM 0 H GLU X 14 -6.082 -5.441 3.325 1.00 0.00 H new ATOM 0 HA GLU X 14 -4.785 -7.694 4.440 1.00 0.00 H new ATOM 0 HB2 GLU X 14 -6.047 -8.960 2.847 1.00 0.00 H new ATOM 0 HB3 GLU X 14 -7.074 -7.664 3.426 1.00 0.00 H new ATOM 0 HG2 GLU X 14 -5.512 -7.265 0.883 1.00 0.00 H new ATOM 0 HG3 GLU X 14 -6.946 -8.273 0.854 1.00 0.00 H new ATOM 211 N ILE X 15 -3.546 -6.420 1.686 1.00 0.00 N ATOM 212 CA ILE X 15 -2.413 -6.451 0.774 1.00 0.00 C ATOM 213 C ILE X 15 -1.174 -5.846 1.425 1.00 0.00 C ATOM 214 O ILE X 15 -0.090 -6.429 1.380 1.00 0.00 O ATOM 215 CB ILE X 15 -2.725 -5.698 -0.539 1.00 0.00 C ATOM 216 CG1 ILE X 15 -3.962 -6.301 -1.215 1.00 0.00 C ATOM 217 CG2 ILE X 15 -1.527 -5.742 -1.481 1.00 0.00 C ATOM 218 CD1 ILE X 15 -4.384 -5.579 -2.478 1.00 0.00 C ATOM 0 H ILE X 15 -4.166 -5.620 1.560 1.00 0.00 H new ATOM 0 HA ILE X 15 -2.219 -7.497 0.538 1.00 0.00 H new ATOM 0 HB ILE X 15 -2.932 -4.655 -0.299 1.00 0.00 H new ATOM 0 HG12 ILE X 15 -3.760 -7.345 -1.455 1.00 0.00 H new ATOM 0 HG13 ILE X 15 -4.792 -6.291 -0.508 1.00 0.00 H new ATOM 0 HG21 ILE X 15 -1.767 -5.206 -2.400 1.00 0.00 H new ATOM 0 HG22 ILE X 15 -0.669 -5.272 -1.000 1.00 0.00 H new ATOM 0 HG23 ILE X 15 -1.288 -6.779 -1.717 1.00 0.00 H new ATOM 0 HD11 ILE X 15 -5.265 -6.064 -2.897 1.00 0.00 H new ATOM 0 HD12 ILE X 15 -4.619 -4.541 -2.242 1.00 0.00 H new ATOM 0 HD13 ILE X 15 -3.572 -5.611 -3.204 1.00 0.00 H new ATOM 230 N CYS X 16 -1.338 -4.672 2.023 1.00 0.00 N ATOM 231 CA CYS X 16 -0.227 -3.985 2.669 1.00 0.00 C ATOM 232 C CYS X 16 -0.719 -2.833 3.536 1.00 0.00 C ATOM 233 O CYS X 16 -0.455 -1.668 3.246 1.00 0.00 O ATOM 234 CB CYS X 16 0.763 -3.473 1.618 1.00 0.00 C ATOM 235 SG CYS X 16 -0.011 -2.658 0.181 1.00 0.00 S ATOM 0 H CYS X 16 -2.228 -4.177 2.074 1.00 0.00 H new ATOM 0 HA CYS X 16 0.280 -4.700 3.316 1.00 0.00 H new ATOM 0 HB2 CYS X 16 1.447 -2.770 2.094 1.00 0.00 H new ATOM 0 HB3 CYS X 16 1.363 -4.311 1.264 1.00 0.00 H new ATOM 240 N GLY X 17 -1.438 -3.166 4.600 1.00 0.00 N ATOM 241 CA GLY X 17 -1.968 -2.153 5.502 1.00 0.00 C ATOM 242 C GLY X 17 -0.907 -1.501 6.373 1.00 0.00 C ATOM 243 O GLY X 17 -1.015 -1.504 7.598 1.00 0.00 O ATOM 0 H GLY X 17 -1.667 -4.126 4.859 1.00 0.00 H new ATOM 0 HA2 GLY X 17 -2.469 -1.383 4.916 1.00 0.00 H new ATOM 0 HA3 GLY X 17 -2.723 -2.608 6.143 1.00 0.00 H new ATOM 247 N GLY X 18 0.116 -0.942 5.743 1.00 0.00 N ATOM 248 CA GLY X 18 1.177 -0.288 6.479 1.00 0.00 C ATOM 249 C GLY X 18 2.467 -0.232 5.691 1.00 0.00 C ATOM 250 O GLY X 18 3.092 0.821 5.583 1.00 0.00 O ATOM 0 H GLY X 18 0.230 -0.930 4.729 1.00 0.00 H new ATOM 0 HA2 GLY X 18 0.867 0.724 6.738 1.00 0.00 H new ATOM 0 HA3 GLY X 18 1.348 -0.819 7.416 1.00 0.00 H new ATOM 254 N ALA X 19 2.863 -1.374 5.142 1.00 0.00 N ATOM 255 CA ALA X 19 4.086 -1.476 4.359 1.00 0.00 C ATOM 256 C ALA X 19 4.143 -2.817 3.642 1.00 0.00 C ATOM 257 O ALA X 19 3.381 -3.728 3.963 1.00 0.00 O ATOM 258 CB ALA X 19 5.311 -1.304 5.249 1.00 0.00 C ATOM 0 H ALA X 19 2.348 -2.250 5.227 1.00 0.00 H new ATOM 0 HA ALA X 19 4.085 -0.679 3.616 1.00 0.00 H new ATOM 0 HB1 ALA X 19 6.214 -1.384 4.644 1.00 0.00 H new ATOM 0 HB2 ALA X 19 5.279 -0.325 5.726 1.00 0.00 H new ATOM 0 HB3 ALA X 19 5.317 -2.080 6.014 1.00 0.00 H new ATOM 264 N ALA X 20 5.052 -2.930 2.678 1.00 0.00 N ATOM 265 CA ALA X 20 5.221 -4.160 1.911 1.00 0.00 C ATOM 266 C ALA X 20 6.531 -4.131 1.138 1.00 0.00 C ATOM 267 O ALA X 20 7.265 -5.114 1.101 1.00 0.00 O ATOM 268 CB ALA X 20 4.056 -4.367 0.952 1.00 0.00 C ATOM 0 H ALA X 20 5.687 -2.179 2.408 1.00 0.00 H new ATOM 0 HA ALA X 20 5.244 -4.993 2.614 1.00 0.00 H new ATOM 0 HB1 ALA X 20 4.205 -5.290 0.392 1.00 0.00 H new ATOM 0 HB2 ALA X 20 3.126 -4.432 1.517 1.00 0.00 H new ATOM 0 HB3 ALA X 20 4.001 -3.527 0.259 1.00 0.00 H new ATOM 274 N GLY X 21 6.816 -2.990 0.522 1.00 0.00 N ATOM 275 CA GLY X 21 8.038 -2.846 -0.248 1.00 0.00 C ATOM 276 C GLY X 21 7.941 -3.521 -1.600 1.00 0.00 C ATOM 277 O GLY X 21 8.923 -4.049 -2.115 1.00 0.00 O ATOM 0 H GLY X 21 6.222 -2.161 0.542 1.00 0.00 H new ATOM 0 HA2 GLY X 21 8.256 -1.787 -0.387 1.00 0.00 H new ATOM 0 HA3 GLY X 21 8.871 -3.273 0.311 1.00 0.00 H new ATOM 281 N GLY X 22 6.748 -3.491 -2.175 1.00 0.00 N ATOM 282 CA GLY X 22 6.528 -4.094 -3.469 1.00 0.00 C ATOM 283 C GLY X 22 5.110 -3.876 -3.943 1.00 0.00 C ATOM 284 O GLY X 22 4.416 -2.990 -3.433 1.00 0.00 O ATOM 0 H GLY X 22 5.923 -3.055 -1.763 1.00 0.00 H new ATOM 0 HA2 GLY X 22 7.225 -3.671 -4.193 1.00 0.00 H new ATOM 0 HA3 GLY X 22 6.735 -5.163 -3.414 1.00 0.00 H new TER 288 GLY X 22