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 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=-0.062) USER MOD Single : X 4 SER OG : rot 180:sc= 0.0499 USER MOD Single : X 9 ASN : amide:sc= -1.14! C(o=-1.1!,f=-3.2!) USER MOD Single : X 10 TYR OH : rot 180:sc= 0 USER MOD Single : X 12 HIS : no HE2:sc= 1.05 K(o=1.1,f=-6.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY X 1 2.670 -5.965 -3.898 1.00 0.00 N ATOM 2 CA GLY X 1 1.524 -5.181 -4.297 1.00 0.00 C ATOM 3 C GLY X 1 1.923 -3.859 -4.915 1.00 0.00 C ATOM 4 O GLY X 1 2.812 -3.805 -5.763 1.00 0.00 O ATOM 0 H3 GLY X 1 2.349 -6.862 -3.480 1.00 0.00 H new ATOM 0 HA2 GLY X 1 0.928 -5.749 -5.012 1.00 0.00 H new ATOM 0 HA3 GLY X 1 0.891 -4.998 -3.429 1.00 0.00 H new ATOM 8 N HIS X 2 1.267 -2.791 -4.489 1.00 0.00 N ATOM 9 CA HIS X 2 1.546 -1.453 -5.001 1.00 0.00 C ATOM 10 C HIS X 2 1.223 -0.413 -3.942 1.00 0.00 C ATOM 11 O HIS X 2 0.627 0.621 -4.233 1.00 0.00 O ATOM 12 CB HIS X 2 0.729 -1.173 -6.270 1.00 0.00 C ATOM 13 CG HIS X 2 1.346 -1.712 -7.525 1.00 0.00 C ATOM 14 ND1 HIS X 2 2.566 -1.287 -8.010 1.00 0.00 N ATOM 15 CD2 HIS X 2 0.908 -2.656 -8.393 1.00 0.00 C ATOM 16 CE1 HIS X 2 2.850 -1.945 -9.120 1.00 0.00 C ATOM 17 NE2 HIS X 2 1.861 -2.782 -9.374 1.00 0.00 N ATOM 0 H HIS X 2 0.531 -2.823 -3.784 1.00 0.00 H new ATOM 0 HA HIS X 2 2.605 -1.397 -5.251 1.00 0.00 H new ATOM 0 HB2 HIS X 2 -0.265 -1.604 -6.152 1.00 0.00 H new ATOM 0 HB3 HIS X 2 0.599 -0.096 -6.375 1.00 0.00 H new ATOM 0 HD2 HIS X 2 -0.018 -3.207 -8.326 1.00 0.00 H new ATOM 0 HE1 HIS X 2 3.740 -1.819 -9.718 1.00 0.00 H new ATOM 0 HE2 HIS X 2 1.813 -3.419 -10.169 1.00 0.00 H new ATOM 26 N CYS X 3 1.612 -0.706 -2.710 1.00 0.00 N ATOM 27 CA CYS X 3 1.358 0.185 -1.581 1.00 0.00 C ATOM 28 C CYS X 3 2.328 1.364 -1.546 1.00 0.00 C ATOM 29 O CYS X 3 2.794 1.772 -0.483 1.00 0.00 O ATOM 30 CB CYS X 3 1.439 -0.611 -0.281 1.00 0.00 C ATOM 31 SG CYS X 3 0.319 -2.046 -0.248 1.00 0.00 S ATOM 0 H CYS X 3 2.109 -1.561 -2.463 1.00 0.00 H new ATOM 0 HA CYS X 3 0.358 0.602 -1.699 1.00 0.00 H new ATOM 0 HB2 CYS X 3 2.463 -0.954 -0.136 1.00 0.00 H new ATOM 0 HB3 CYS X 3 1.202 0.046 0.555 1.00 0.00 H new ATOM 36 N SER X 4 2.608 1.925 -2.712 1.00 0.00 N ATOM 37 CA SER X 4 3.491 3.070 -2.816 1.00 0.00 C ATOM 38 C SER X 4 2.724 4.342 -2.476 1.00 0.00 C ATOM 39 O SER X 4 3.243 5.249 -1.829 1.00 0.00 O ATOM 40 CB SER X 4 4.074 3.141 -4.228 1.00 0.00 C ATOM 41 OG SER X 4 3.098 2.788 -5.197 1.00 0.00 O ATOM 0 H SER X 4 2.232 1.601 -3.603 1.00 0.00 H new ATOM 0 HA SER X 4 4.314 2.967 -2.109 1.00 0.00 H new ATOM 0 HB2 SER X 4 4.440 4.149 -4.425 1.00 0.00 H new ATOM 0 HB3 SER X 4 4.930 2.470 -4.307 1.00 0.00 H new ATOM 0 HG SER X 4 3.492 2.842 -6.093 1.00 0.00 H new ATOM 47 N ASP X 5 1.472 4.382 -2.914 1.00 0.00 N ATOM 48 CA ASP X 5 0.601 5.519 -2.660 1.00 0.00 C ATOM 49 C ASP X 5 -0.064 5.373 -1.289 1.00 0.00 C ATOM 50 O ASP X 5 -0.532 4.290 -0.930 1.00 0.00 O ATOM 51 CB ASP X 5 -0.458 5.627 -3.768 1.00 0.00 C ATOM 52 CG ASP X 5 -1.342 6.852 -3.624 1.00 0.00 C ATOM 53 OD1 ASP X 5 -2.056 6.955 -2.611 1.00 0.00 O ATOM 54 OD2 ASP X 5 -1.325 7.721 -4.518 1.00 0.00 O ATOM 0 H ASP X 5 1.036 3.633 -3.451 1.00 0.00 H new ATOM 0 HA ASP X 5 1.195 6.433 -2.660 1.00 0.00 H new ATOM 0 HB2 ASP X 5 0.040 5.656 -4.737 1.00 0.00 H new ATOM 0 HB3 ASP X 5 -1.081 4.733 -3.756 1.00 0.00 H new ATOM 59 N PRO X 6 -0.098 6.461 -0.499 1.00 0.00 N ATOM 60 CA PRO X 6 -0.693 6.467 0.845 1.00 0.00 C ATOM 61 C PRO X 6 -2.153 6.001 0.871 1.00 0.00 C ATOM 62 O PRO X 6 -2.587 5.380 1.842 1.00 0.00 O ATOM 63 CB PRO X 6 -0.597 7.936 1.286 1.00 0.00 C ATOM 64 CG PRO X 6 -0.305 8.708 0.044 1.00 0.00 C ATOM 65 CD PRO X 6 0.459 7.776 -0.848 1.00 0.00 C ATOM 0 HA PRO X 6 -0.171 5.771 1.501 1.00 0.00 H new ATOM 0 HB2 PRO X 6 -1.528 8.269 1.745 1.00 0.00 H new ATOM 0 HB3 PRO X 6 0.191 8.072 2.027 1.00 0.00 H new ATOM 0 HG2 PRO X 6 -1.226 9.040 -0.435 1.00 0.00 H new ATOM 0 HG3 PRO X 6 0.278 9.601 0.267 1.00 0.00 H new ATOM 0 HD2 PRO X 6 0.310 8.012 -1.902 1.00 0.00 H new ATOM 0 HD3 PRO X 6 1.531 7.824 -0.659 1.00 0.00 H new ATOM 73 N ARG X 7 -2.904 6.293 -0.188 1.00 0.00 N ATOM 74 CA ARG X 7 -4.308 5.892 -0.261 1.00 0.00 C ATOM 75 C ARG X 7 -4.433 4.380 -0.353 1.00 0.00 C ATOM 76 O ARG X 7 -5.186 3.772 0.398 1.00 0.00 O ATOM 77 CB ARG X 7 -5.019 6.531 -1.461 1.00 0.00 C ATOM 78 CG ARG X 7 -5.497 7.957 -1.224 1.00 0.00 C ATOM 79 CD ARG X 7 -4.343 8.946 -1.182 1.00 0.00 C ATOM 80 NE ARG X 7 -3.605 8.973 -2.443 1.00 0.00 N ATOM 81 CZ ARG X 7 -3.956 9.673 -3.520 1.00 0.00 C ATOM 82 NH1 ARG X 7 -5.004 10.493 -3.480 1.00 0.00 N ATOM 83 NH2 ARG X 7 -3.250 9.549 -4.638 1.00 0.00 N ATOM 0 H ARG X 7 -2.567 6.803 -1.004 1.00 0.00 H new ATOM 0 HA ARG X 7 -4.786 6.243 0.653 1.00 0.00 H new ATOM 0 HB2 ARG X 7 -4.341 6.525 -2.314 1.00 0.00 H new ATOM 0 HB3 ARG X 7 -5.876 5.914 -1.731 1.00 0.00 H new ATOM 0 HG2 ARG X 7 -6.191 8.243 -2.015 1.00 0.00 H new ATOM 0 HG3 ARG X 7 -6.048 8.003 -0.285 1.00 0.00 H new ATOM 0 HD2 ARG X 7 -4.726 9.943 -0.964 1.00 0.00 H new ATOM 0 HD3 ARG X 7 -3.666 8.680 -0.370 1.00 0.00 H new ATOM 0 HE ARG X 7 -2.755 8.412 -2.503 1.00 0.00 H new ATOM 0 HH11 ARG X 7 -5.544 10.588 -2.620 1.00 0.00 H new ATOM 0 HH12 ARG X 7 -5.267 11.026 -4.309 1.00 0.00 H new ATOM 0 HH21 ARG X 7 -2.446 8.922 -4.667 1.00 0.00 H new ATOM 0 HH22 ARG X 7 -3.511 10.081 -5.468 1.00 0.00 H new ATOM 97 N PHE X 8 -3.686 3.786 -1.278 1.00 0.00 N ATOM 98 CA PHE X 8 -3.708 2.337 -1.487 1.00 0.00 C ATOM 99 C PHE X 8 -3.457 1.583 -0.182 1.00 0.00 C ATOM 100 O PHE X 8 -4.045 0.528 0.059 1.00 0.00 O ATOM 101 CB PHE X 8 -2.662 1.928 -2.525 1.00 0.00 C ATOM 102 CG PHE X 8 -2.860 0.538 -3.066 1.00 0.00 C ATOM 103 CD1 PHE X 8 -3.919 0.255 -3.912 1.00 0.00 C ATOM 104 CD2 PHE X 8 -1.989 -0.484 -2.726 1.00 0.00 C ATOM 105 CE1 PHE X 8 -4.103 -1.021 -4.413 1.00 0.00 C ATOM 106 CE2 PHE X 8 -2.169 -1.762 -3.221 1.00 0.00 C ATOM 107 CZ PHE X 8 -3.225 -2.029 -4.067 1.00 0.00 C ATOM 0 H PHE X 8 -3.052 4.288 -1.901 1.00 0.00 H new ATOM 0 HA PHE X 8 -4.701 2.074 -1.853 1.00 0.00 H new ATOM 0 HB2 PHE X 8 -2.687 2.637 -3.352 1.00 0.00 H new ATOM 0 HB3 PHE X 8 -1.671 1.996 -2.076 1.00 0.00 H new ATOM 0 HD1 PHE X 8 -4.609 1.040 -4.184 1.00 0.00 H new ATOM 0 HD2 PHE X 8 -1.159 -0.280 -2.066 1.00 0.00 H new ATOM 0 HE1 PHE X 8 -4.932 -1.229 -5.074 1.00 0.00 H new ATOM 0 HE2 PHE X 8 -1.484 -2.550 -2.946 1.00 0.00 H new ATOM 0 HZ PHE X 8 -3.365 -3.026 -4.459 1.00 0.00 H new ATOM 117 N ASN X 9 -2.588 2.139 0.655 1.00 0.00 N ATOM 118 CA ASN X 9 -2.257 1.538 1.945 1.00 0.00 C ATOM 119 C ASN X 9 -3.490 1.449 2.839 1.00 0.00 C ATOM 120 O ASN X 9 -3.674 0.476 3.568 1.00 0.00 O ATOM 121 CB ASN X 9 -1.158 2.347 2.642 1.00 0.00 C ATOM 122 CG ASN X 9 0.231 1.996 2.144 1.00 0.00 C ATOM 123 OD1 ASN X 9 0.762 0.932 2.453 1.00 0.00 O ATOM 124 ND2 ASN X 9 0.825 2.878 1.355 1.00 0.00 N ATOM 0 H ASN X 9 -2.096 3.012 0.462 1.00 0.00 H new ATOM 0 HA ASN X 9 -1.893 0.527 1.764 1.00 0.00 H new ATOM 0 HB2 ASN X 9 -1.339 3.410 2.483 1.00 0.00 H new ATOM 0 HB3 ASN X 9 -1.209 2.172 3.717 1.00 0.00 H new ATOM 0 HD21 ASN X 9 1.754 2.684 0.982 1.00 0.00 H new ATOM 0 HD22 ASN X 9 0.353 3.751 1.120 1.00 0.00 H new ATOM 131 N TYR X 10 -4.336 2.469 2.768 1.00 0.00 N ATOM 132 CA TYR X 10 -5.560 2.512 3.554 1.00 0.00 C ATOM 133 C TYR X 10 -6.666 1.717 2.862 1.00 0.00 C ATOM 134 O TYR X 10 -7.443 1.017 3.511 1.00 0.00 O ATOM 135 CB TYR X 10 -6.002 3.965 3.757 1.00 0.00 C ATOM 136 CG TYR X 10 -7.253 4.116 4.594 1.00 0.00 C ATOM 137 CD1 TYR X 10 -7.353 3.517 5.844 1.00 0.00 C ATOM 138 CD2 TYR X 10 -8.331 4.859 4.133 1.00 0.00 C ATOM 139 CE1 TYR X 10 -8.495 3.656 6.610 1.00 0.00 C ATOM 140 CE2 TYR X 10 -9.476 5.002 4.893 1.00 0.00 C ATOM 141 CZ TYR X 10 -9.554 4.398 6.130 1.00 0.00 C ATOM 142 OH TYR X 10 -10.693 4.538 6.889 1.00 0.00 O ATOM 0 H TYR X 10 -4.194 3.282 2.169 1.00 0.00 H new ATOM 0 HA TYR X 10 -5.366 2.061 4.527 1.00 0.00 H new ATOM 0 HB2 TYR X 10 -5.191 4.518 4.231 1.00 0.00 H new ATOM 0 HB3 TYR X 10 -6.172 4.422 2.782 1.00 0.00 H new ATOM 0 HD1 TYR X 10 -6.526 2.934 6.222 1.00 0.00 H new ATOM 0 HD2 TYR X 10 -8.274 5.333 3.164 1.00 0.00 H new ATOM 0 HE1 TYR X 10 -8.558 3.186 7.580 1.00 0.00 H new ATOM 0 HE2 TYR X 10 -10.306 5.584 4.520 1.00 0.00 H new ATOM 0 HH TYR X 10 -11.342 5.091 6.406 1.00 0.00 H new ATOM 152 N ASP X 11 -6.725 1.849 1.542 1.00 0.00 N ATOM 153 CA ASP X 11 -7.729 1.170 0.723 1.00 0.00 C ATOM 154 C ASP X 11 -7.584 -0.345 0.805 1.00 0.00 C ATOM 155 O ASP X 11 -8.570 -1.079 0.721 1.00 0.00 O ATOM 156 CB ASP X 11 -7.607 1.599 -0.745 1.00 0.00 C ATOM 157 CG ASP X 11 -7.993 3.048 -0.988 1.00 0.00 C ATOM 158 OD1 ASP X 11 -8.447 3.720 -0.039 1.00 0.00 O ATOM 159 OD2 ASP X 11 -7.842 3.509 -2.139 1.00 0.00 O ATOM 0 H ASP X 11 -6.079 2.429 1.007 1.00 0.00 H new ATOM 0 HA ASP X 11 -8.707 1.454 1.113 1.00 0.00 H new ATOM 0 HB2 ASP X 11 -6.580 1.445 -1.076 1.00 0.00 H new ATOM 0 HB3 ASP X 11 -8.239 0.956 -1.357 1.00 0.00 H new ATOM 164 N HIS X 12 -6.349 -0.812 0.940 1.00 0.00 N ATOM 165 CA HIS X 12 -6.076 -2.244 1.008 1.00 0.00 C ATOM 166 C HIS X 12 -5.007 -2.561 2.047 1.00 0.00 C ATOM 167 O HIS X 12 -3.883 -2.943 1.706 1.00 0.00 O ATOM 168 CB HIS X 12 -5.652 -2.765 -0.365 1.00 0.00 C ATOM 169 CG HIS X 12 -6.802 -2.945 -1.301 1.00 0.00 C ATOM 170 ND1 HIS X 12 -7.722 -3.957 -1.165 1.00 0.00 N ATOM 171 CD2 HIS X 12 -7.202 -2.216 -2.366 1.00 0.00 C ATOM 172 CE1 HIS X 12 -8.640 -3.847 -2.100 1.00 0.00 C ATOM 173 NE2 HIS X 12 -8.352 -2.795 -2.849 1.00 0.00 N ATOM 0 H HIS X 12 -5.520 -0.221 1.005 1.00 0.00 H new ATOM 0 HA HIS X 12 -6.994 -2.746 1.313 1.00 0.00 H new ATOM 0 HB2 HIS X 12 -4.937 -2.071 -0.806 1.00 0.00 H new ATOM 0 HB3 HIS X 12 -5.137 -3.718 -0.243 1.00 0.00 H new ATOM 0 HD1 HIS X 12 -7.697 -4.682 -0.448 1.00 0.00 H new ATOM 0 HD2 HIS X 12 -6.710 -1.341 -2.764 1.00 0.00 H new ATOM 0 HE1 HIS X 12 -9.486 -4.504 -2.234 1.00 0.00 H new ATOM 182 N PRO X 13 -5.350 -2.417 3.337 1.00 0.00 N ATOM 183 CA PRO X 13 -4.425 -2.693 4.437 1.00 0.00 C ATOM 184 C PRO X 13 -4.037 -4.167 4.513 1.00 0.00 C ATOM 185 O PRO X 13 -2.958 -4.507 4.998 1.00 0.00 O ATOM 186 CB PRO X 13 -5.209 -2.278 5.688 1.00 0.00 C ATOM 187 CG PRO X 13 -6.640 -2.343 5.283 1.00 0.00 C ATOM 188 CD PRO X 13 -6.673 -1.988 3.825 1.00 0.00 C ATOM 0 HA PRO X 13 -3.484 -2.157 4.316 1.00 0.00 H new ATOM 0 HB2 PRO X 13 -5.004 -2.948 6.523 1.00 0.00 H new ATOM 0 HB3 PRO X 13 -4.935 -1.274 6.011 1.00 0.00 H new ATOM 0 HG2 PRO X 13 -7.048 -3.339 5.451 1.00 0.00 H new ATOM 0 HG3 PRO X 13 -7.243 -1.648 5.868 1.00 0.00 H new ATOM 0 HD2 PRO X 13 -7.480 -2.504 3.304 1.00 0.00 H new ATOM 0 HD3 PRO X 13 -6.829 -0.920 3.675 1.00 0.00 H new ATOM 196 N GLU X 14 -4.918 -5.039 4.034 1.00 0.00 N ATOM 197 CA GLU X 14 -4.663 -6.470 4.053 1.00 0.00 C ATOM 198 C GLU X 14 -3.498 -6.821 3.128 1.00 0.00 C ATOM 199 O GLU X 14 -2.673 -7.675 3.449 1.00 0.00 O ATOM 200 CB GLU X 14 -5.927 -7.271 3.676 1.00 0.00 C ATOM 201 CG GLU X 14 -6.302 -7.247 2.194 1.00 0.00 C ATOM 202 CD GLU X 14 -6.901 -5.930 1.727 1.00 0.00 C ATOM 203 OE1 GLU X 14 -7.068 -5.015 2.554 1.00 0.00 O ATOM 204 OE2 GLU X 14 -7.202 -5.813 0.521 1.00 0.00 O ATOM 0 H GLU X 14 -5.816 -4.776 3.628 1.00 0.00 H new ATOM 0 HA GLU X 14 -4.389 -6.748 5.071 1.00 0.00 H new ATOM 0 HB2 GLU X 14 -5.783 -8.308 3.980 1.00 0.00 H new ATOM 0 HB3 GLU X 14 -6.767 -6.883 4.252 1.00 0.00 H new ATOM 0 HG2 GLU X 14 -5.412 -7.460 1.602 1.00 0.00 H new ATOM 0 HG3 GLU X 14 -7.015 -8.048 1.997 1.00 0.00 H new ATOM 211 N ILE X 15 -3.428 -6.148 1.986 1.00 0.00 N ATOM 212 CA ILE X 15 -2.361 -6.384 1.025 1.00 0.00 C ATOM 213 C ILE X 15 -1.051 -5.787 1.527 1.00 0.00 C ATOM 214 O ILE X 15 -0.004 -6.436 1.498 1.00 0.00 O ATOM 215 CB ILE X 15 -2.695 -5.778 -0.357 1.00 0.00 C ATOM 216 CG1 ILE X 15 -4.001 -6.368 -0.897 1.00 0.00 C ATOM 217 CG2 ILE X 15 -1.554 -6.021 -1.339 1.00 0.00 C ATOM 218 CD1 ILE X 15 -4.433 -5.776 -2.223 1.00 0.00 C ATOM 0 H ILE X 15 -4.099 -5.434 1.704 1.00 0.00 H new ATOM 0 HA ILE X 15 -2.258 -7.464 0.916 1.00 0.00 H new ATOM 0 HB ILE X 15 -2.823 -4.702 -0.239 1.00 0.00 H new ATOM 0 HG12 ILE X 15 -3.883 -7.446 -1.011 1.00 0.00 H new ATOM 0 HG13 ILE X 15 -4.792 -6.210 -0.164 1.00 0.00 H new ATOM 0 HG21 ILE X 15 -1.808 -5.587 -2.306 1.00 0.00 H new ATOM 0 HG22 ILE X 15 -0.643 -5.557 -0.961 1.00 0.00 H new ATOM 0 HG23 ILE X 15 -1.394 -7.093 -1.453 1.00 0.00 H new ATOM 0 HD11 ILE X 15 -5.365 -6.242 -2.543 1.00 0.00 H new ATOM 0 HD12 ILE X 15 -4.584 -4.702 -2.110 1.00 0.00 H new ATOM 0 HD13 ILE X 15 -3.661 -5.957 -2.971 1.00 0.00 H new ATOM 230 N CYS X 16 -1.121 -4.546 1.975 1.00 0.00 N ATOM 231 CA CYS X 16 0.048 -3.832 2.469 1.00 0.00 C ATOM 232 C CYS X 16 0.595 -4.450 3.754 1.00 0.00 C ATOM 233 O CYS X 16 1.807 -4.518 3.947 1.00 0.00 O ATOM 234 CB CYS X 16 -0.307 -2.364 2.691 1.00 0.00 C ATOM 235 SG CYS X 16 -1.009 -1.571 1.210 1.00 0.00 S ATOM 0 H CYS X 16 -1.985 -4.005 2.008 1.00 0.00 H new ATOM 0 HA CYS X 16 0.834 -3.909 1.718 1.00 0.00 H new ATOM 0 HB2 CYS X 16 -1.022 -2.289 3.510 1.00 0.00 H new ATOM 0 HB3 CYS X 16 0.588 -1.822 2.997 1.00 0.00 H new ATOM 240 N GLY X 17 -0.295 -4.883 4.633 1.00 0.00 N ATOM 241 CA GLY X 17 0.131 -5.470 5.888 1.00 0.00 C ATOM 242 C GLY X 17 0.479 -6.944 5.778 1.00 0.00 C ATOM 243 O GLY X 17 1.462 -7.395 6.361 1.00 0.00 O ATOM 0 H GLY X 17 -1.305 -4.839 4.501 1.00 0.00 H new ATOM 0 HA2 GLY X 17 1.000 -4.926 6.258 1.00 0.00 H new ATOM 0 HA3 GLY X 17 -0.661 -5.346 6.626 1.00 0.00 H new ATOM 247 N GLY X 18 -0.341 -7.698 5.055 1.00 0.00 N ATOM 248 CA GLY X 18 -0.110 -9.126 4.917 1.00 0.00 C ATOM 249 C GLY X 18 1.008 -9.476 3.953 1.00 0.00 C ATOM 250 O GLY X 18 1.910 -10.237 4.295 1.00 0.00 O ATOM 0 H GLY X 18 -1.162 -7.347 4.562 1.00 0.00 H new ATOM 0 HA2 GLY X 18 0.124 -9.543 5.897 1.00 0.00 H new ATOM 0 HA3 GLY X 18 -1.030 -9.602 4.579 1.00 0.00 H new ATOM 254 N ALA X 19 0.945 -8.938 2.742 1.00 0.00 N ATOM 255 CA ALA X 19 1.958 -9.225 1.735 1.00 0.00 C ATOM 256 C ALA X 19 3.117 -8.242 1.816 1.00 0.00 C ATOM 257 O ALA X 19 4.281 -8.646 1.832 1.00 0.00 O ATOM 258 CB ALA X 19 1.342 -9.206 0.342 1.00 0.00 C ATOM 0 H ALA X 19 0.208 -8.304 2.434 1.00 0.00 H new ATOM 0 HA ALA X 19 2.352 -10.222 1.933 1.00 0.00 H new ATOM 0 HB1 ALA X 19 2.112 -9.422 -0.399 1.00 0.00 H new ATOM 0 HB2 ALA X 19 0.557 -9.960 0.281 1.00 0.00 H new ATOM 0 HB3 ALA X 19 0.916 -8.222 0.146 1.00 0.00 H new ATOM 264 N ALA X 20 2.777 -6.952 1.858 1.00 0.00 N ATOM 265 CA ALA X 20 3.755 -5.862 1.927 1.00 0.00 C ATOM 266 C ALA X 20 4.601 -5.789 0.655 1.00 0.00 C ATOM 267 O ALA X 20 4.384 -4.923 -0.195 1.00 0.00 O ATOM 268 CB ALA X 20 4.643 -5.999 3.161 1.00 0.00 C ATOM 0 H ALA X 20 1.809 -6.631 1.845 1.00 0.00 H new ATOM 0 HA ALA X 20 3.199 -4.928 2.011 1.00 0.00 H new ATOM 0 HB1 ALA X 20 5.359 -5.178 3.187 1.00 0.00 H new ATOM 0 HB2 ALA X 20 4.025 -5.971 4.059 1.00 0.00 H new ATOM 0 HB3 ALA X 20 5.180 -6.947 3.120 1.00 0.00 H new ATOM 274 N GLY X 21 5.543 -6.712 0.517 1.00 0.00 N ATOM 275 CA GLY X 21 6.393 -6.751 -0.658 1.00 0.00 C ATOM 276 C GLY X 21 5.764 -7.538 -1.789 1.00 0.00 C ATOM 277 O GLY X 21 6.409 -8.393 -2.394 1.00 0.00 O ATOM 0 H GLY X 21 5.735 -7.441 1.204 1.00 0.00 H new ATOM 0 HA2 GLY X 21 6.595 -5.734 -0.993 1.00 0.00 H new ATOM 0 HA3 GLY X 21 7.353 -7.197 -0.396 1.00 0.00 H new ATOM 281 N GLY X 22 4.502 -7.253 -2.068 1.00 0.00 N ATOM 282 CA GLY X 22 3.796 -7.948 -3.123 1.00 0.00 C ATOM 283 C GLY X 22 2.528 -7.228 -3.521 1.00 0.00 C ATOM 284 O GLY X 22 1.440 -7.797 -3.483 1.00 0.00 O ATOM 0 H GLY X 22 3.951 -6.548 -1.579 1.00 0.00 H new ATOM 0 HA2 GLY X 22 4.446 -8.045 -3.992 1.00 0.00 H new ATOM 0 HA3 GLY X 22 3.552 -8.958 -2.793 1.00 0.00 H new TER 288 GLY X 22