USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 129 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 1 GLY N :NH3+ -133:sc= 0.0952 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= -3.14! C(o=-3.1!,f=-10!) USER MOD Single : A 12 MET CE :methyl -179:sc= -0.51 (180deg=-0.515) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.207 -2.975 -0.268 1.00 0.00 N ATOM 2 CA GLY A 1 -13.262 -4.120 -0.153 1.00 0.00 C ATOM 3 C GLY A 1 -11.832 -3.605 0.030 1.00 0.00 C ATOM 4 O GLY A 1 -11.619 -2.462 0.391 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.027 -3.138 0.350 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.727 -2.098 0.018 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.528 -2.888 -1.253 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.541 -4.749 0.692 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.321 -4.742 -1.046 1.00 0.00 H new ATOM 10 N CYS A 2 -10.846 -4.440 -0.214 1.00 0.00 N ATOM 11 CA CYS A 2 -9.419 -4.004 -0.052 1.00 0.00 C ATOM 12 C CYS A 2 -8.608 -4.347 -1.307 1.00 0.00 C ATOM 13 O CYS A 2 -8.954 -5.240 -2.061 1.00 0.00 O ATOM 14 CB CYS A 2 -8.900 -4.783 1.160 1.00 0.00 C ATOM 15 SG CYS A 2 -9.704 -4.154 2.656 1.00 0.00 S ATOM 0 H CYS A 2 -10.969 -5.406 -0.519 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.332 -2.927 0.090 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.107 -5.846 1.040 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.818 -4.676 1.241 1.00 0.00 H new ATOM 20 N ARG A 3 -7.527 -3.645 -1.543 1.00 0.00 N ATOM 21 CA ARG A 3 -6.694 -3.934 -2.744 1.00 0.00 C ATOM 22 C ARG A 3 -5.210 -3.984 -2.346 1.00 0.00 C ATOM 23 O ARG A 3 -4.805 -3.385 -1.366 1.00 0.00 O ATOM 24 CB ARG A 3 -6.952 -2.773 -3.701 1.00 0.00 C ATOM 25 CG ARG A 3 -8.356 -2.895 -4.312 1.00 0.00 C ATOM 26 CD ARG A 3 -8.364 -2.257 -5.711 1.00 0.00 C ATOM 27 NE ARG A 3 -8.462 -0.775 -5.470 1.00 0.00 N ATOM 28 CZ ARG A 3 -8.983 0.034 -6.377 1.00 0.00 C ATOM 29 NH1 ARG A 3 -9.413 -0.437 -7.518 1.00 0.00 N ATOM 30 NH2 ARG A 3 -9.093 1.317 -6.122 1.00 0.00 N ATOM 0 H ARG A 3 -7.188 -2.885 -0.954 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.941 -4.893 -3.200 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.859 -1.826 -3.170 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.202 -2.770 -4.492 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -8.646 -3.944 -4.377 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.087 -2.402 -3.672 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.458 -2.507 -6.263 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.206 -2.616 -6.302 1.00 0.00 H new ATOM 0 HE ARG A 3 -8.120 -0.387 -4.591 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.348 -1.436 -7.714 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.813 0.194 -8.212 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.777 1.688 -5.226 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.495 1.943 -6.820 1.00 0.00 H new ATOM 44 N PHE A 4 -4.405 -4.685 -3.103 1.00 0.00 N ATOM 45 CA PHE A 4 -2.945 -4.773 -2.788 1.00 0.00 C ATOM 46 C PHE A 4 -2.211 -3.627 -3.487 1.00 0.00 C ATOM 47 O PHE A 4 -2.364 -3.419 -4.675 1.00 0.00 O ATOM 48 CB PHE A 4 -2.501 -6.134 -3.336 1.00 0.00 C ATOM 49 CG PHE A 4 -1.273 -6.612 -2.576 1.00 0.00 C ATOM 50 CD1 PHE A 4 -1.279 -6.680 -1.169 1.00 0.00 C ATOM 51 CD2 PHE A 4 -0.124 -6.980 -3.283 1.00 0.00 C ATOM 52 CE1 PHE A 4 -0.136 -7.118 -0.484 1.00 0.00 C ATOM 53 CE2 PHE A 4 1.014 -7.418 -2.597 1.00 0.00 C ATOM 54 CZ PHE A 4 1.010 -7.486 -1.198 1.00 0.00 C ATOM 0 H PHE A 4 -4.697 -5.204 -3.931 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.730 -4.690 -1.723 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.309 -6.859 -3.236 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.275 -6.053 -4.399 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.163 -6.395 -0.618 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.115 -6.926 -4.362 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.140 -7.171 0.595 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.898 -7.704 -3.148 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.891 -7.822 -0.671 1.00 0.00 H new ATOM 64 N CYS A 5 -1.427 -2.872 -2.772 1.00 0.00 N ATOM 65 CA CYS A 5 -0.709 -1.733 -3.422 1.00 0.00 C ATOM 66 C CYS A 5 0.755 -1.712 -2.993 1.00 0.00 C ATOM 67 O CYS A 5 1.101 -2.151 -1.911 1.00 0.00 O ATOM 68 CB CYS A 5 -1.436 -0.461 -2.950 1.00 0.00 C ATOM 69 SG CYS A 5 -1.759 -0.543 -1.164 1.00 0.00 S ATOM 0 H CYS A 5 -1.251 -2.989 -1.774 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.716 -1.816 -4.509 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.831 0.417 -3.177 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.375 -0.349 -3.491 1.00 0.00 H new ATOM 74 N CYS A 6 1.624 -1.206 -3.829 1.00 0.00 N ATOM 75 CA CYS A 6 3.077 -1.154 -3.470 1.00 0.00 C ATOM 76 C CYS A 6 3.548 0.299 -3.351 1.00 0.00 C ATOM 77 O CYS A 6 4.644 0.640 -3.750 1.00 0.00 O ATOM 78 CB CYS A 6 3.804 -1.875 -4.610 1.00 0.00 C ATOM 79 SG CYS A 6 3.077 -3.519 -4.848 1.00 0.00 S ATOM 0 H CYS A 6 1.392 -0.825 -4.747 1.00 0.00 H new ATOM 0 HA CYS A 6 3.277 -1.625 -2.507 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.726 -1.295 -5.529 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.865 -1.965 -4.379 1.00 0.00 H new ATOM 84 N ASN A 7 2.730 1.155 -2.793 1.00 0.00 N ATOM 85 CA ASN A 7 3.122 2.590 -2.629 1.00 0.00 C ATOM 86 C ASN A 7 2.036 3.344 -1.847 1.00 0.00 C ATOM 87 O ASN A 7 1.368 4.215 -2.374 1.00 0.00 O ATOM 88 CB ASN A 7 3.241 3.152 -4.050 1.00 0.00 C ATOM 89 CG ASN A 7 4.124 4.402 -4.030 1.00 0.00 C ATOM 90 OD1 ASN A 7 5.331 4.304 -4.022 1.00 0.00 O ATOM 91 ND2 ASN A 7 3.572 5.580 -4.027 1.00 0.00 N ATOM 0 H ASN A 7 1.802 0.921 -2.442 1.00 0.00 H new ATOM 0 HA ASN A 7 4.056 2.696 -2.076 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.669 2.402 -4.715 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.253 3.397 -4.440 1.00 0.00 H new ATOM 0 HD21 ASN A 7 4.155 6.417 -4.018 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.556 5.667 -4.034 1.00 0.00 H new ATOM 98 N CYS A 8 1.843 3.012 -0.595 1.00 0.00 N ATOM 99 CA CYS A 8 0.792 3.715 0.213 1.00 0.00 C ATOM 100 C CYS A 8 1.379 4.914 0.927 1.00 0.00 C ATOM 101 O CYS A 8 0.747 5.943 1.063 1.00 0.00 O ATOM 102 CB CYS A 8 0.313 2.709 1.281 1.00 0.00 C ATOM 103 SG CYS A 8 1.375 2.794 2.775 1.00 0.00 S ATOM 0 H CYS A 8 2.363 2.289 -0.097 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.015 4.056 -0.436 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.721 2.923 1.551 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.333 1.699 0.871 1.00 0.00 H new ATOM 108 N CYS A 9 2.552 4.747 1.465 1.00 0.00 N ATOM 109 CA CYS A 9 3.155 5.820 2.274 1.00 0.00 C ATOM 110 C CYS A 9 4.686 5.755 2.175 1.00 0.00 C ATOM 111 O CYS A 9 5.228 4.753 1.750 1.00 0.00 O ATOM 112 CB CYS A 9 2.665 5.477 3.694 1.00 0.00 C ATOM 113 SG CYS A 9 1.039 4.618 3.628 1.00 0.00 S ATOM 0 H CYS A 9 3.118 3.903 1.374 1.00 0.00 H new ATOM 0 HA CYS A 9 2.881 6.828 1.962 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.397 4.843 4.194 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.577 6.389 4.284 1.00 0.00 H new ATOM 118 N PRO A 10 5.340 6.823 2.565 1.00 0.00 N ATOM 119 CA PRO A 10 6.831 6.872 2.502 1.00 0.00 C ATOM 120 C PRO A 10 7.467 6.053 3.643 1.00 0.00 C ATOM 121 O PRO A 10 8.323 6.533 4.363 1.00 0.00 O ATOM 122 CB PRO A 10 7.142 8.359 2.659 1.00 0.00 C ATOM 123 CG PRO A 10 5.968 8.935 3.391 1.00 0.00 C ATOM 124 CD PRO A 10 4.768 8.073 3.083 1.00 0.00 C ATOM 0 HA PRO A 10 7.229 6.446 1.581 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.066 8.511 3.217 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.274 8.838 1.689 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.159 8.956 4.464 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.790 9.964 3.079 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.167 7.895 3.975 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.117 8.546 2.348 1.00 0.00 H new ATOM 132 N ASN A 11 7.061 4.817 3.815 1.00 0.00 N ATOM 133 CA ASN A 11 7.644 3.977 4.912 1.00 0.00 C ATOM 134 C ASN A 11 7.545 2.478 4.577 1.00 0.00 C ATOM 135 O ASN A 11 7.502 1.643 5.461 1.00 0.00 O ATOM 136 CB ASN A 11 6.803 4.308 6.157 1.00 0.00 C ATOM 137 CG ASN A 11 5.349 3.845 5.964 1.00 0.00 C ATOM 138 OD1 ASN A 11 4.914 3.582 4.863 1.00 0.00 O ATOM 139 ND2 ASN A 11 4.568 3.742 6.998 1.00 0.00 N ATOM 0 H ASN A 11 6.353 4.354 3.245 1.00 0.00 H new ATOM 0 HA ASN A 11 8.703 4.187 5.060 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.232 3.822 7.033 1.00 0.00 H new ATOM 0 HB3 ASN A 11 6.827 5.381 6.344 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.600 3.443 6.878 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.923 3.961 7.929 1.00 0.00 H new ATOM 146 N MET A 12 7.510 2.124 3.313 1.00 0.00 N ATOM 147 CA MET A 12 7.412 0.676 2.940 1.00 0.00 C ATOM 148 C MET A 12 7.907 0.451 1.508 1.00 0.00 C ATOM 149 O MET A 12 7.262 0.836 0.551 1.00 0.00 O ATOM 150 CB MET A 12 5.918 0.316 3.066 1.00 0.00 C ATOM 151 CG MET A 12 5.051 1.369 2.364 1.00 0.00 C ATOM 152 SD MET A 12 3.606 0.568 1.626 1.00 0.00 S ATOM 153 CE MET A 12 4.451 -0.198 0.219 1.00 0.00 C ATOM 0 H MET A 12 7.545 2.773 2.527 1.00 0.00 H new ATOM 0 HA MET A 12 8.031 0.051 3.584 1.00 0.00 H new ATOM 0 HB2 MET A 12 5.736 -0.665 2.627 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.641 0.251 4.118 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.734 2.129 3.078 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.631 1.878 1.594 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.726 -0.738 -0.390 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.928 0.575 -0.384 1.00 0.00 H new ATOM 0 HE3 MET A 12 5.208 -0.892 0.583 1.00 0.00 H new ATOM 163 N SER A 13 9.035 -0.185 1.350 1.00 0.00 N ATOM 164 CA SER A 13 9.557 -0.443 -0.023 1.00 0.00 C ATOM 165 C SER A 13 9.123 -1.842 -0.481 1.00 0.00 C ATOM 166 O SER A 13 9.934 -2.732 -0.666 1.00 0.00 O ATOM 167 CB SER A 13 11.080 -0.332 0.092 1.00 0.00 C ATOM 168 OG SER A 13 11.424 0.972 0.572 1.00 0.00 O ATOM 0 H SER A 13 9.617 -0.537 2.110 1.00 0.00 H new ATOM 0 HA SER A 13 9.174 0.262 -0.761 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.462 -1.094 0.771 1.00 0.00 H new ATOM 0 HB3 SER A 13 11.543 -0.509 -0.879 1.00 0.00 H new ATOM 0 HG SER A 13 12.398 1.046 0.648 1.00 0.00 H new ATOM 174 N GLY A 14 7.842 -2.041 -0.657 1.00 0.00 N ATOM 175 CA GLY A 14 7.335 -3.371 -1.101 1.00 0.00 C ATOM 176 C GLY A 14 5.848 -3.258 -1.442 1.00 0.00 C ATOM 177 O GLY A 14 5.433 -2.354 -2.141 1.00 0.00 O ATOM 0 H GLY A 14 7.122 -1.334 -0.511 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.894 -3.714 -1.971 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.484 -4.111 -0.315 1.00 0.00 H new ATOM 181 N CYS A 15 5.039 -4.157 -0.946 1.00 0.00 N ATOM 182 CA CYS A 15 3.571 -4.098 -1.237 1.00 0.00 C ATOM 183 C CYS A 15 2.772 -4.416 0.026 1.00 0.00 C ATOM 184 O CYS A 15 3.237 -5.122 0.900 1.00 0.00 O ATOM 185 CB CYS A 15 3.323 -5.160 -2.311 1.00 0.00 C ATOM 186 SG CYS A 15 4.279 -4.760 -3.798 1.00 0.00 S ATOM 0 H CYS A 15 5.330 -4.932 -0.350 1.00 0.00 H new ATOM 0 HA CYS A 15 3.261 -3.108 -1.573 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.609 -6.143 -1.937 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.261 -5.207 -2.551 1.00 0.00 H new ATOM 191 N GLY A 16 1.578 -3.897 0.130 1.00 0.00 N ATOM 192 CA GLY A 16 0.745 -4.164 1.339 1.00 0.00 C ATOM 193 C GLY A 16 -0.738 -4.060 0.976 1.00 0.00 C ATOM 194 O GLY A 16 -1.094 -3.602 -0.096 1.00 0.00 O ATOM 0 H GLY A 16 1.142 -3.298 -0.572 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.965 -5.157 1.732 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.988 -3.449 2.125 1.00 0.00 H new ATOM 198 N VAL A 17 -1.604 -4.477 1.861 1.00 0.00 N ATOM 199 CA VAL A 17 -3.069 -4.405 1.575 1.00 0.00 C ATOM 200 C VAL A 17 -3.616 -3.036 1.995 1.00 0.00 C ATOM 201 O VAL A 17 -3.395 -2.577 3.103 1.00 0.00 O ATOM 202 CB VAL A 17 -3.703 -5.528 2.409 1.00 0.00 C ATOM 203 CG1 VAL A 17 -5.229 -5.480 2.269 1.00 0.00 C ATOM 204 CG2 VAL A 17 -3.199 -6.890 1.913 1.00 0.00 C ATOM 0 H VAL A 17 -1.360 -4.865 2.772 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.291 -4.525 0.514 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.426 -5.392 3.454 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.674 -6.279 2.862 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.597 -4.517 2.623 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.503 -5.610 1.222 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.651 -7.684 2.507 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.473 -7.020 0.866 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.115 -6.935 2.013 1.00 0.00 H new ATOM 214 N CYS A 18 -4.339 -2.389 1.122 1.00 0.00 N ATOM 215 CA CYS A 18 -4.918 -1.054 1.465 1.00 0.00 C ATOM 216 C CYS A 18 -6.424 -1.059 1.179 1.00 0.00 C ATOM 217 O CYS A 18 -6.877 -1.581 0.173 1.00 0.00 O ATOM 218 CB CYS A 18 -4.187 -0.020 0.582 1.00 0.00 C ATOM 219 SG CYS A 18 -3.768 -0.734 -1.034 1.00 0.00 S ATOM 0 H CYS A 18 -4.555 -2.726 0.184 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.788 -0.812 2.520 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.818 0.858 0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.279 0.316 1.083 1.00 0.00 H new ATOM 224 N CYS A 19 -7.208 -0.500 2.063 1.00 0.00 N ATOM 225 CA CYS A 19 -8.692 -0.483 1.846 1.00 0.00 C ATOM 226 C CYS A 19 -9.226 0.957 1.733 1.00 0.00 C ATOM 227 O CYS A 19 -10.428 1.183 1.793 1.00 0.00 O ATOM 228 CB CYS A 19 -9.286 -1.175 3.076 1.00 0.00 C ATOM 229 SG CYS A 19 -8.431 -2.749 3.349 1.00 0.00 S ATOM 0 H CYS A 19 -6.890 -0.055 2.924 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.963 -0.984 0.917 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -9.183 -0.535 3.953 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -10.352 -1.348 2.931 1.00 0.00 H new ATOM 234 N ARG A 20 -8.358 1.928 1.559 1.00 0.00 N ATOM 235 CA ARG A 20 -8.835 3.341 1.434 1.00 0.00 C ATOM 236 C ARG A 20 -8.610 3.849 0.002 1.00 0.00 C ATOM 237 O ARG A 20 -7.492 3.909 -0.482 1.00 0.00 O ATOM 238 CB ARG A 20 -8.026 4.158 2.453 1.00 0.00 C ATOM 239 CG ARG A 20 -6.519 4.040 2.168 1.00 0.00 C ATOM 240 CD ARG A 20 -5.751 3.736 3.472 1.00 0.00 C ATOM 241 NE ARG A 20 -4.514 4.568 3.424 1.00 0.00 N ATOM 242 CZ ARG A 20 -3.772 4.716 4.503 1.00 0.00 C ATOM 243 NH1 ARG A 20 -4.094 4.140 5.625 1.00 0.00 N ATOM 244 NH2 ARG A 20 -2.710 5.457 4.469 1.00 0.00 N ATOM 0 H ARG A 20 -7.347 1.803 1.499 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.903 3.429 1.634 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.329 5.204 2.411 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.239 3.805 3.462 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.340 3.249 1.440 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -6.151 4.967 1.729 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.353 3.983 4.346 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.506 2.676 3.543 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.241 5.024 2.553 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.933 3.562 5.679 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -3.507 4.266 6.450 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.445 5.929 3.604 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.139 5.569 5.307 1.00 0.00 H new ATOM 258 N PHE A 21 -9.671 4.201 -0.679 1.00 0.00 N ATOM 259 CA PHE A 21 -9.544 4.702 -2.086 1.00 0.00 C ATOM 260 C PHE A 21 -10.623 5.765 -2.357 1.00 0.00 C ATOM 261 O PHE A 21 -11.329 5.635 -3.342 1.00 0.00 O ATOM 262 CB PHE A 21 -9.759 3.471 -2.977 1.00 0.00 C ATOM 263 CG PHE A 21 -8.615 2.503 -2.809 1.00 0.00 C ATOM 264 CD1 PHE A 21 -7.363 2.812 -3.345 1.00 0.00 C ATOM 265 CD2 PHE A 21 -8.805 1.302 -2.118 1.00 0.00 C ATOM 266 CE1 PHE A 21 -6.296 1.923 -3.191 1.00 0.00 C ATOM 267 CE2 PHE A 21 -7.742 0.411 -1.965 1.00 0.00 C ATOM 268 CZ PHE A 21 -6.484 0.719 -2.501 1.00 0.00 C ATOM 269 OXT PHE A 21 -10.735 6.681 -1.562 1.00 0.00 O ATOM 0 H PHE A 21 -10.625 4.164 -0.321 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.577 5.167 -2.276 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -10.699 2.984 -2.717 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -9.837 3.777 -4.020 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.219 3.739 -3.879 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -9.773 1.064 -1.703 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -5.327 2.164 -3.604 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -7.889 -0.517 -1.433 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.661 0.029 -2.382 1.00 0.00 H new TER 279 PHE A 21