USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=2 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+ -126:sc= 0.0961 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.0642 X(o=-0.064,f=0) USER MOD Single : A 11 ASN : amide:sc= 0.75 K(o=0.75,f=-0.0047) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0193 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.063 -3.541 0.849 1.00 0.00 N ATOM 2 CA GLY A 1 -12.987 -4.570 0.778 1.00 0.00 C ATOM 3 C GLY A 1 -11.617 -3.878 0.769 1.00 0.00 C ATOM 4 O GLY A 1 -11.508 -2.699 1.060 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.691 -3.750 1.652 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.637 -2.601 0.978 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.614 -3.553 -0.033 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.059 -5.246 1.630 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.107 -5.175 -0.121 1.00 0.00 H new ATOM 10 N CYS A 2 -10.573 -4.601 0.438 1.00 0.00 N ATOM 11 CA CYS A 2 -9.202 -3.994 0.405 1.00 0.00 C ATOM 12 C CYS A 2 -8.401 -4.568 -0.774 1.00 0.00 C ATOM 13 O CYS A 2 -8.714 -5.626 -1.291 1.00 0.00 O ATOM 14 CB CYS A 2 -8.564 -4.403 1.735 1.00 0.00 C ATOM 15 SG CYS A 2 -9.310 -3.456 3.084 1.00 0.00 S ATOM 0 H CYS A 2 -10.611 -5.589 0.188 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.227 -2.912 0.277 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.706 -5.470 1.905 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.489 -4.225 1.704 1.00 0.00 H new ATOM 20 N ARG A 3 -7.367 -3.883 -1.202 1.00 0.00 N ATOM 21 CA ARG A 3 -6.542 -4.391 -2.348 1.00 0.00 C ATOM 22 C ARG A 3 -5.047 -4.261 -2.020 1.00 0.00 C ATOM 23 O ARG A 3 -4.649 -3.416 -1.245 1.00 0.00 O ATOM 24 CB ARG A 3 -6.899 -3.488 -3.538 1.00 0.00 C ATOM 25 CG ARG A 3 -8.305 -3.828 -4.045 1.00 0.00 C ATOM 26 CD ARG A 3 -8.504 -3.228 -5.444 1.00 0.00 C ATOM 27 NE ARG A 3 -8.084 -4.303 -6.404 1.00 0.00 N ATOM 28 CZ ARG A 3 -7.783 -4.013 -7.659 1.00 0.00 C ATOM 29 NH1 ARG A 3 -7.819 -2.775 -8.078 1.00 0.00 N ATOM 30 NH2 ARG A 3 -7.405 -4.959 -8.479 1.00 0.00 N ATOM 0 H ARG A 3 -7.058 -2.994 -0.808 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.741 -5.442 -2.558 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.854 -2.441 -3.238 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.172 -3.622 -4.339 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -8.439 -4.909 -4.079 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.055 -3.435 -3.359 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.544 -2.943 -5.605 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.903 -2.328 -5.574 1.00 0.00 H new ATOM 0 HE ARG A 3 -8.030 -5.270 -6.084 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.080 -2.027 -7.436 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -7.586 -2.558 -9.047 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.342 -5.923 -8.151 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.173 -4.733 -9.446 1.00 0.00 H new ATOM 44 N PHE A 4 -4.218 -5.077 -2.618 1.00 0.00 N ATOM 45 CA PHE A 4 -2.749 -4.979 -2.354 1.00 0.00 C ATOM 46 C PHE A 4 -2.147 -3.928 -3.297 1.00 0.00 C ATOM 47 O PHE A 4 -2.446 -3.907 -4.477 1.00 0.00 O ATOM 48 CB PHE A 4 -2.194 -6.376 -2.668 1.00 0.00 C ATOM 49 CG PHE A 4 -1.024 -6.684 -1.758 1.00 0.00 C ATOM 50 CD1 PHE A 4 -1.172 -6.590 -0.371 1.00 0.00 C ATOM 51 CD2 PHE A 4 0.201 -7.073 -2.310 1.00 0.00 C ATOM 52 CE1 PHE A 4 -0.090 -6.876 0.468 1.00 0.00 C ATOM 53 CE2 PHE A 4 1.283 -7.359 -1.471 1.00 0.00 C ATOM 54 CZ PHE A 4 1.137 -7.263 -0.083 1.00 0.00 C ATOM 0 H PHE A 4 -4.493 -5.806 -3.277 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.514 -4.681 -1.332 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.975 -7.125 -2.536 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.878 -6.425 -3.710 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.121 -6.297 0.052 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.311 -7.152 -3.381 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.201 -6.798 1.539 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.232 -7.654 -1.895 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.972 -7.488 0.564 1.00 0.00 H new ATOM 64 N CYS A 5 -1.316 -3.048 -2.797 1.00 0.00 N ATOM 65 CA CYS A 5 -0.727 -2.001 -3.690 1.00 0.00 C ATOM 66 C CYS A 5 0.685 -1.611 -3.231 1.00 0.00 C ATOM 67 O CYS A 5 1.013 -1.684 -2.059 1.00 0.00 O ATOM 68 CB CYS A 5 -1.697 -0.808 -3.596 1.00 0.00 C ATOM 69 SG CYS A 5 -1.310 0.221 -2.153 1.00 0.00 S ATOM 0 H CYS A 5 -1.022 -3.008 -1.821 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.616 -2.354 -4.715 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.633 -0.208 -4.504 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.722 -1.171 -3.525 1.00 0.00 H new ATOM 74 N CYS A 6 1.520 -1.187 -4.149 1.00 0.00 N ATOM 75 CA CYS A 6 2.911 -0.774 -3.780 1.00 0.00 C ATOM 76 C CYS A 6 2.961 0.751 -3.614 1.00 0.00 C ATOM 77 O CYS A 6 3.843 1.412 -4.127 1.00 0.00 O ATOM 78 CB CYS A 6 3.795 -1.211 -4.957 1.00 0.00 C ATOM 79 SG CYS A 6 4.295 -2.945 -4.761 1.00 0.00 S ATOM 0 H CYS A 6 1.297 -1.109 -5.141 1.00 0.00 H new ATOM 0 HA CYS A 6 3.243 -1.222 -2.844 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.252 -1.086 -5.894 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.678 -0.575 -5.013 1.00 0.00 H new ATOM 84 N ASN A 7 2.008 1.312 -2.912 1.00 0.00 N ATOM 85 CA ASN A 7 1.970 2.800 -2.715 1.00 0.00 C ATOM 86 C ASN A 7 0.827 3.166 -1.760 1.00 0.00 C ATOM 87 O ASN A 7 -0.117 3.832 -2.133 1.00 0.00 O ATOM 88 CB ASN A 7 1.711 3.389 -4.112 1.00 0.00 C ATOM 89 CG ASN A 7 2.167 4.850 -4.150 1.00 0.00 C ATOM 90 OD1 ASN A 7 1.386 5.733 -4.432 1.00 0.00 O ATOM 91 ND2 ASN A 7 3.410 5.145 -3.890 1.00 0.00 N ATOM 0 H ASN A 7 1.248 0.802 -2.462 1.00 0.00 H new ATOM 0 HA ASN A 7 2.893 3.184 -2.282 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.246 2.811 -4.865 1.00 0.00 H new ATOM 0 HB3 ASN A 7 0.650 3.323 -4.354 1.00 0.00 H new ATOM 0 HD21 ASN A 7 3.722 6.116 -3.924 1.00 0.00 H new ATOM 0 HD22 ASN A 7 4.071 4.405 -3.652 1.00 0.00 H new ATOM 98 N CYS A 8 0.902 2.722 -0.534 1.00 0.00 N ATOM 99 CA CYS A 8 -0.180 3.035 0.455 1.00 0.00 C ATOM 100 C CYS A 8 0.281 4.096 1.433 1.00 0.00 C ATOM 101 O CYS A 8 -0.496 4.891 1.922 1.00 0.00 O ATOM 102 CB CYS A 8 -0.411 1.739 1.253 1.00 0.00 C ATOM 103 SG CYS A 8 0.840 1.592 2.592 1.00 0.00 S ATOM 0 H CYS A 8 1.667 2.154 -0.170 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.073 3.392 -0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.414 1.739 1.680 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.347 0.877 0.589 1.00 0.00 H new ATOM 108 N CYS A 9 1.528 4.035 1.793 1.00 0.00 N ATOM 109 CA CYS A 9 2.049 4.947 2.821 1.00 0.00 C ATOM 110 C CYS A 9 3.538 5.214 2.564 1.00 0.00 C ATOM 111 O CYS A 9 4.232 4.348 2.063 1.00 0.00 O ATOM 112 CB CYS A 9 1.845 4.138 4.116 1.00 0.00 C ATOM 113 SG CYS A 9 0.383 3.029 3.973 1.00 0.00 S ATOM 0 H CYS A 9 2.211 3.381 1.410 1.00 0.00 H new ATOM 0 HA CYS A 9 1.564 5.923 2.847 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.736 3.546 4.324 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.710 4.818 4.957 1.00 0.00 H new ATOM 118 N PRO A 10 3.987 6.398 2.912 1.00 0.00 N ATOM 119 CA PRO A 10 5.420 6.765 2.702 1.00 0.00 C ATOM 120 C PRO A 10 6.348 6.007 3.673 1.00 0.00 C ATOM 121 O PRO A 10 7.197 6.592 4.319 1.00 0.00 O ATOM 122 CB PRO A 10 5.443 8.268 2.976 1.00 0.00 C ATOM 123 CG PRO A 10 4.269 8.522 3.870 1.00 0.00 C ATOM 124 CD PRO A 10 3.221 7.498 3.520 1.00 0.00 C ATOM 0 HA PRO A 10 5.779 6.506 1.706 1.00 0.00 H new ATOM 0 HB2 PRO A 10 6.375 8.567 3.456 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.364 8.838 2.050 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.557 8.437 4.918 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.885 9.532 3.725 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.677 7.165 4.404 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.484 7.902 2.826 1.00 0.00 H new ATOM 132 N ASN A 11 6.200 4.709 3.767 1.00 0.00 N ATOM 133 CA ASN A 11 7.075 3.900 4.674 1.00 0.00 C ATOM 134 C ASN A 11 7.016 2.423 4.260 1.00 0.00 C ATOM 135 O ASN A 11 6.813 1.549 5.082 1.00 0.00 O ATOM 136 CB ASN A 11 6.490 4.092 6.080 1.00 0.00 C ATOM 137 CG ASN A 11 7.583 3.857 7.127 1.00 0.00 C ATOM 138 OD1 ASN A 11 7.992 4.777 7.807 1.00 0.00 O ATOM 139 ND2 ASN A 11 8.073 2.661 7.292 1.00 0.00 N ATOM 0 H ASN A 11 5.505 4.170 3.250 1.00 0.00 H new ATOM 0 HA ASN A 11 8.119 4.209 4.632 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.085 5.099 6.182 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.664 3.398 6.239 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.798 2.499 7.991 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.731 1.887 6.722 1.00 0.00 H new ATOM 146 N MET A 12 7.175 2.141 2.993 1.00 0.00 N ATOM 147 CA MET A 12 7.111 0.723 2.525 1.00 0.00 C ATOM 148 C MET A 12 8.134 0.470 1.411 1.00 0.00 C ATOM 149 O MET A 12 8.390 1.331 0.586 1.00 0.00 O ATOM 150 CB MET A 12 5.685 0.543 1.991 1.00 0.00 C ATOM 151 CG MET A 12 5.009 -0.624 2.713 1.00 0.00 C ATOM 152 SD MET A 12 5.249 -2.139 1.754 1.00 0.00 S ATOM 153 CE MET A 12 5.369 -3.283 3.150 1.00 0.00 C ATOM 0 H MET A 12 7.346 2.831 2.262 1.00 0.00 H new ATOM 0 HA MET A 12 7.343 0.022 3.327 1.00 0.00 H new ATOM 0 HB2 MET A 12 5.112 1.458 2.141 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.709 0.355 0.918 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.430 -0.742 3.712 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.945 -0.423 2.837 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.522 -4.296 2.778 1.00 0.00 H new ATOM 0 HE2 MET A 12 6.210 -2.998 3.783 1.00 0.00 H new ATOM 0 HE3 MET A 12 4.448 -3.245 3.732 1.00 0.00 H new ATOM 163 N SER A 13 8.710 -0.700 1.383 1.00 0.00 N ATOM 164 CA SER A 13 9.715 -1.036 0.326 1.00 0.00 C ATOM 165 C SER A 13 9.168 -2.150 -0.585 1.00 0.00 C ATOM 166 O SER A 13 9.903 -3.004 -1.053 1.00 0.00 O ATOM 167 CB SER A 13 10.962 -1.516 1.086 1.00 0.00 C ATOM 168 OG SER A 13 10.619 -1.834 2.435 1.00 0.00 O ATOM 0 H SER A 13 8.528 -1.447 2.053 1.00 0.00 H new ATOM 0 HA SER A 13 9.942 -0.183 -0.314 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.384 -2.392 0.593 1.00 0.00 H new ATOM 0 HB3 SER A 13 11.729 -0.741 1.070 1.00 0.00 H new ATOM 0 HG SER A 13 11.418 -2.141 2.912 1.00 0.00 H new ATOM 174 N GLY A 14 7.882 -2.151 -0.842 1.00 0.00 N ATOM 175 CA GLY A 14 7.288 -3.203 -1.718 1.00 0.00 C ATOM 176 C GLY A 14 5.784 -2.967 -1.842 1.00 0.00 C ATOM 177 O GLY A 14 5.342 -1.883 -2.178 1.00 0.00 O ATOM 0 H GLY A 14 7.219 -1.466 -0.481 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.754 -3.178 -2.703 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.479 -4.191 -1.300 1.00 0.00 H new ATOM 181 N CYS A 15 4.994 -3.968 -1.564 1.00 0.00 N ATOM 182 CA CYS A 15 3.511 -3.805 -1.661 1.00 0.00 C ATOM 183 C CYS A 15 2.852 -4.111 -0.316 1.00 0.00 C ATOM 184 O CYS A 15 3.316 -4.946 0.439 1.00 0.00 O ATOM 185 CB CYS A 15 3.060 -4.809 -2.723 1.00 0.00 C ATOM 186 SG CYS A 15 2.608 -3.926 -4.238 1.00 0.00 S ATOM 0 H CYS A 15 5.310 -4.893 -1.273 1.00 0.00 H new ATOM 0 HA CYS A 15 3.230 -2.785 -1.925 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.860 -5.520 -2.929 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.209 -5.384 -2.357 1.00 0.00 H new ATOM 191 N GLY A 16 1.771 -3.442 -0.012 1.00 0.00 N ATOM 192 CA GLY A 16 1.075 -3.691 1.284 1.00 0.00 C ATOM 193 C GLY A 16 -0.440 -3.708 1.059 1.00 0.00 C ATOM 194 O GLY A 16 -0.917 -3.559 -0.052 1.00 0.00 O ATOM 0 H GLY A 16 1.340 -2.734 -0.606 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.401 -4.642 1.706 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.337 -2.916 2.004 1.00 0.00 H new ATOM 198 N VAL A 17 -1.201 -3.891 2.107 1.00 0.00 N ATOM 199 CA VAL A 17 -2.688 -3.920 1.959 1.00 0.00 C ATOM 200 C VAL A 17 -3.223 -2.487 1.883 1.00 0.00 C ATOM 201 O VAL A 17 -2.934 -1.664 2.730 1.00 0.00 O ATOM 202 CB VAL A 17 -3.215 -4.635 3.216 1.00 0.00 C ATOM 203 CG1 VAL A 17 -4.738 -4.773 3.131 1.00 0.00 C ATOM 204 CG2 VAL A 17 -2.591 -6.032 3.318 1.00 0.00 C ATOM 0 H VAL A 17 -0.858 -4.022 3.059 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.006 -4.434 1.052 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.947 -4.049 4.095 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.108 -5.280 4.022 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.190 -3.783 3.062 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.002 -5.354 2.248 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.967 -6.534 4.209 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.855 -6.614 2.435 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.507 -5.942 3.382 1.00 0.00 H new ATOM 214 N CYS A 18 -3.987 -2.182 0.872 1.00 0.00 N ATOM 215 CA CYS A 18 -4.534 -0.800 0.733 1.00 0.00 C ATOM 216 C CYS A 18 -6.053 -0.858 0.549 1.00 0.00 C ATOM 217 O CYS A 18 -6.547 -1.463 -0.382 1.00 0.00 O ATOM 218 CB CYS A 18 -3.855 -0.231 -0.526 1.00 0.00 C ATOM 219 SG CYS A 18 -2.117 -0.753 -0.575 1.00 0.00 S ATOM 0 H CYS A 18 -4.258 -2.831 0.133 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.342 -0.183 1.611 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.374 -0.579 -1.419 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.918 0.857 -0.524 1.00 0.00 H new ATOM 224 N CYS A 19 -6.793 -0.235 1.423 1.00 0.00 N ATOM 225 CA CYS A 19 -8.281 -0.251 1.290 1.00 0.00 C ATOM 226 C CYS A 19 -8.756 1.094 0.741 1.00 0.00 C ATOM 227 O CYS A 19 -9.547 1.155 -0.178 1.00 0.00 O ATOM 228 CB CYS A 19 -8.821 -0.491 2.710 1.00 0.00 C ATOM 229 SG CYS A 19 -8.006 -1.950 3.411 1.00 0.00 S ATOM 0 H CYS A 19 -6.434 0.285 2.224 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.632 -1.022 0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.635 0.382 3.336 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.901 -0.639 2.682 1.00 0.00 H new ATOM 234 N ARG A 20 -8.254 2.172 1.281 1.00 0.00 N ATOM 235 CA ARG A 20 -8.650 3.522 0.777 1.00 0.00 C ATOM 236 C ARG A 20 -7.486 4.112 -0.030 1.00 0.00 C ATOM 237 O ARG A 20 -6.337 3.783 0.207 1.00 0.00 O ATOM 238 CB ARG A 20 -8.958 4.376 2.031 1.00 0.00 C ATOM 239 CG ARG A 20 -7.720 4.472 2.941 1.00 0.00 C ATOM 240 CD ARG A 20 -7.964 3.688 4.239 1.00 0.00 C ATOM 241 NE ARG A 20 -8.930 4.512 5.040 1.00 0.00 N ATOM 242 CZ ARG A 20 -8.521 5.527 5.768 1.00 0.00 C ATOM 243 NH1 ARG A 20 -7.272 5.919 5.722 1.00 0.00 N ATOM 244 NH2 ARG A 20 -9.373 6.163 6.525 1.00 0.00 N ATOM 0 H ARG A 20 -7.585 2.177 2.051 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.520 3.487 0.121 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.272 5.375 1.729 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.788 3.935 2.583 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.846 4.074 2.424 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.507 5.516 3.171 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.374 2.700 4.028 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.033 3.537 4.785 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.923 4.280 5.019 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.608 5.436 5.118 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.964 6.708 6.291 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.350 5.872 6.549 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.062 6.951 7.092 1.00 0.00 H new ATOM 258 N PHE A 21 -7.763 4.956 -0.990 1.00 0.00 N ATOM 259 CA PHE A 21 -6.661 5.536 -1.817 1.00 0.00 C ATOM 260 C PHE A 21 -6.805 7.060 -1.919 1.00 0.00 C ATOM 261 O PHE A 21 -7.923 7.535 -1.864 1.00 0.00 O ATOM 262 CB PHE A 21 -6.833 4.897 -3.200 1.00 0.00 C ATOM 263 CG PHE A 21 -6.517 3.419 -3.133 1.00 0.00 C ATOM 264 CD1 PHE A 21 -7.468 2.521 -2.632 1.00 0.00 C ATOM 265 CD2 PHE A 21 -5.272 2.948 -3.572 1.00 0.00 C ATOM 266 CE1 PHE A 21 -7.177 1.156 -2.573 1.00 0.00 C ATOM 267 CE2 PHE A 21 -4.983 1.578 -3.513 1.00 0.00 C ATOM 268 CZ PHE A 21 -5.933 0.682 -3.008 1.00 0.00 C ATOM 269 OXT PHE A 21 -5.795 7.720 -2.058 1.00 0.00 O ATOM 0 H PHE A 21 -8.702 5.269 -1.237 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.680 5.340 -1.385 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -7.854 5.043 -3.552 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.175 5.385 -3.919 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.426 2.884 -2.291 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.537 3.640 -3.955 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.913 0.464 -2.191 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.027 1.213 -3.857 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.707 -0.373 -2.954 1.00 0.00 H new TER 279 PHE A 21