USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 164 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 GLU N :NH3+ -178:sc= -0.183 (180deg=-0.191) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -130:sc= -0.0944 (180deg=-1.17) USER MOD Single : A 14 THR OG1 : rot 170:sc= 1.01 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -14.248 -3.048 4.262 1.00 7.99 N ATOM 2 CA GLU A 1 -14.363 -4.319 3.513 1.00 7.84 C ATOM 3 C GLU A 1 -13.020 -4.732 2.907 1.00 7.02 C ATOM 4 O GLU A 1 -12.816 -5.901 2.577 1.00 7.04 O ATOM 5 CB GLU A 1 -15.416 -4.185 2.407 1.00 8.47 C ATOM 6 CG GLU A 1 -15.056 -3.170 1.335 1.00 8.83 C ATOM 7 CD GLU A 1 -16.115 -3.059 0.261 1.00 9.37 C ATOM 8 OE1 GLU A 1 -16.692 -4.097 -0.119 1.00 9.68 O ATOM 9 OE2 GLU A 1 -16.386 -1.932 -0.204 1.00 9.69 O ATOM 0 H1 GLU A 1 -15.167 -2.812 4.689 1.00 7.99 H new ATOM 0 H2 GLU A 1 -13.534 -3.150 5.011 1.00 7.99 H new ATOM 0 H3 GLU A 1 -13.963 -2.287 3.613 1.00 7.99 H new ATOM 0 HA GLU A 1 -14.671 -5.095 4.214 1.00 7.84 H new ATOM 0 HB2 GLU A 1 -15.562 -5.158 1.938 1.00 8.47 H new ATOM 0 HB3 GLU A 1 -16.368 -3.902 2.857 1.00 8.47 H new ATOM 0 HG2 GLU A 1 -14.910 -2.194 1.798 1.00 8.83 H new ATOM 0 HG3 GLU A 1 -14.108 -3.451 0.877 1.00 8.83 H new ATOM 18 N ASN A 2 -12.104 -3.776 2.764 1.00 6.60 N ATOM 19 CA ASN A 2 -10.798 -4.065 2.184 1.00 6.12 C ATOM 20 C ASN A 2 -9.892 -4.710 3.215 1.00 5.40 C ATOM 21 O ASN A 2 -9.725 -4.195 4.316 1.00 5.43 O ATOM 22 CB ASN A 2 -10.140 -2.793 1.639 1.00 6.69 C ATOM 23 CG ASN A 2 -10.904 -2.181 0.480 1.00 7.19 C ATOM 24 OD1 ASN A 2 -11.751 -1.304 0.669 1.00 7.33 O ATOM 25 ND2 ASN A 2 -10.614 -2.627 -0.727 1.00 7.77 N ATOM 0 H ASN A 2 -12.242 -2.804 3.040 1.00 6.60 H new ATOM 0 HA ASN A 2 -10.948 -4.757 1.355 1.00 6.12 H new ATOM 0 HB2 ASN A 2 -10.059 -2.060 2.441 1.00 6.69 H new ATOM 0 HB3 ASN A 2 -9.125 -3.025 1.316 1.00 6.69 H new ATOM 0 HD21 ASN A 2 -11.096 -2.246 -1.541 1.00 7.77 H new ATOM 0 HD22 ASN A 2 -9.908 -3.353 -0.846 1.00 7.77 H new ATOM 32 N PHE A 3 -9.309 -5.840 2.851 1.00 5.12 N ATOM 33 CA PHE A 3 -8.450 -6.584 3.759 1.00 4.84 C ATOM 34 C PHE A 3 -7.007 -6.118 3.635 1.00 4.30 C ATOM 35 O PHE A 3 -6.174 -6.392 4.500 1.00 4.34 O ATOM 36 CB PHE A 3 -8.545 -8.084 3.473 1.00 5.46 C ATOM 37 CG PHE A 3 -9.946 -8.617 3.573 1.00 6.08 C ATOM 38 CD1 PHE A 3 -10.508 -8.909 4.809 1.00 6.50 C ATOM 39 CD2 PHE A 3 -10.698 -8.842 2.432 1.00 6.60 C ATOM 40 CE1 PHE A 3 -11.793 -9.408 4.901 1.00 7.33 C ATOM 41 CE2 PHE A 3 -11.982 -9.344 2.519 1.00 7.48 C ATOM 42 CZ PHE A 3 -12.548 -9.581 3.763 1.00 7.81 C ATOM 0 H PHE A 3 -9.415 -6.264 1.929 1.00 5.12 H new ATOM 0 HA PHE A 3 -8.788 -6.398 4.779 1.00 4.84 H new ATOM 0 HB2 PHE A 3 -8.158 -8.282 2.473 1.00 5.46 H new ATOM 0 HB3 PHE A 3 -7.907 -8.622 4.174 1.00 5.46 H new ATOM 0 HD1 PHE A 3 -9.934 -8.744 5.709 1.00 6.50 H new ATOM 0 HD2 PHE A 3 -10.276 -8.622 1.463 1.00 6.60 H new ATOM 0 HE1 PHE A 3 -12.205 -9.662 5.866 1.00 7.33 H new ATOM 0 HE2 PHE A 3 -12.544 -9.552 1.620 1.00 7.48 H new ATOM 0 HZ PHE A 3 -13.577 -9.900 3.838 1.00 7.81 H new ATOM 52 N ALA A 4 -6.719 -5.427 2.541 1.00 4.02 N ATOM 53 CA ALA A 4 -5.399 -4.865 2.318 1.00 3.62 C ATOM 54 C ALA A 4 -5.188 -3.645 3.204 1.00 3.11 C ATOM 55 O ALA A 4 -6.076 -2.803 3.340 1.00 3.43 O ATOM 56 CB ALA A 4 -5.231 -4.497 0.854 1.00 3.79 C ATOM 0 H ALA A 4 -7.387 -5.243 1.792 1.00 4.02 H new ATOM 0 HA ALA A 4 -4.648 -5.612 2.578 1.00 3.62 H new ATOM 0 HB1 ALA A 4 -4.238 -4.076 0.696 1.00 3.79 H new ATOM 0 HB2 ALA A 4 -5.349 -5.389 0.239 1.00 3.79 H new ATOM 0 HB3 ALA A 4 -5.985 -3.761 0.575 1.00 3.79 H new ATOM 62 N GLY A 5 -4.009 -3.552 3.800 1.00 2.87 N ATOM 63 CA GLY A 5 -3.725 -2.472 4.723 1.00 2.68 C ATOM 64 C GLY A 5 -3.267 -1.209 4.024 1.00 2.13 C ATOM 65 O GLY A 5 -2.309 -0.566 4.448 1.00 2.52 O ATOM 0 H GLY A 5 -3.240 -4.208 3.660 1.00 2.87 H new ATOM 0 HA2 GLY A 5 -4.619 -2.255 5.307 1.00 2.68 H new ATOM 0 HA3 GLY A 5 -2.955 -2.793 5.425 1.00 2.68 H new ATOM 69 N GLY A 6 -3.939 -0.858 2.947 1.00 1.72 N ATOM 70 CA GLY A 6 -3.585 0.335 2.224 1.00 1.49 C ATOM 71 C GLY A 6 -3.551 0.100 0.733 1.00 1.14 C ATOM 72 O GLY A 6 -4.514 0.408 0.032 1.00 1.29 O ATOM 0 H GLY A 6 -4.725 -1.379 2.560 1.00 1.72 H new ATOM 0 HA2 GLY A 6 -4.302 1.124 2.451 1.00 1.49 H new ATOM 0 HA3 GLY A 6 -2.609 0.686 2.559 1.00 1.49 H new ATOM 76 N CYS A 7 -2.445 -0.457 0.243 1.00 0.79 N ATOM 77 CA CYS A 7 -2.281 -0.712 -1.174 1.00 0.57 C ATOM 78 C CYS A 7 -2.845 -2.081 -1.571 1.00 0.39 C ATOM 79 O CYS A 7 -4.022 -2.360 -1.359 1.00 0.42 O ATOM 80 CB CYS A 7 -0.798 -0.605 -1.541 1.00 0.53 C ATOM 81 SG CYS A 7 -0.076 1.036 -1.243 1.00 0.84 S ATOM 0 H CYS A 7 -1.649 -0.739 0.815 1.00 0.79 H new ATOM 0 HA CYS A 7 -2.845 0.037 -1.729 1.00 0.57 H new ATOM 0 HB2 CYS A 7 -0.239 -1.345 -0.969 1.00 0.53 H new ATOM 0 HB3 CYS A 7 -0.676 -0.858 -2.594 1.00 0.53 H new ATOM 86 N LEU A 8 -1.997 -2.925 -2.137 1.00 0.39 N ATOM 87 CA LEU A 8 -2.433 -4.191 -2.714 1.00 0.33 C ATOM 88 C LEU A 8 -2.376 -5.324 -1.691 1.00 0.26 C ATOM 89 O LEU A 8 -2.239 -5.079 -0.491 1.00 0.31 O ATOM 90 CB LEU A 8 -1.556 -4.525 -3.923 1.00 0.51 C ATOM 91 CG LEU A 8 -1.297 -3.363 -4.882 1.00 0.80 C ATOM 92 CD1 LEU A 8 -0.522 -3.846 -6.091 1.00 1.33 C ATOM 93 CD2 LEU A 8 -2.597 -2.705 -5.306 1.00 1.36 C ATOM 0 H LEU A 8 -0.994 -2.756 -2.210 1.00 0.39 H new ATOM 0 HA LEU A 8 -3.471 -4.086 -3.029 1.00 0.33 H new ATOM 0 HB2 LEU A 8 -0.597 -4.899 -3.564 1.00 0.51 H new ATOM 0 HB3 LEU A 8 -2.026 -5.336 -4.479 1.00 0.51 H new ATOM 0 HG LEU A 8 -0.700 -2.615 -4.360 1.00 0.80 H new ATOM 0 HD11 LEU A 8 -0.344 -3.010 -6.767 1.00 1.33 H new ATOM 0 HD12 LEU A 8 0.433 -4.262 -5.769 1.00 1.33 H new ATOM 0 HD13 LEU A 8 -1.097 -4.614 -6.608 1.00 1.33 H new ATOM 0 HD21 LEU A 8 -2.383 -1.882 -5.988 1.00 1.36 H new ATOM 0 HD22 LEU A 8 -3.229 -3.438 -5.809 1.00 1.36 H new ATOM 0 HD23 LEU A 8 -3.115 -2.322 -4.427 1.00 1.36 H new ATOM 105 N THR A 9 -2.478 -6.557 -2.174 1.00 0.32 N ATOM 106 CA THR A 9 -2.468 -7.731 -1.313 1.00 0.43 C ATOM 107 C THR A 9 -1.164 -7.825 -0.509 1.00 0.57 C ATOM 108 O THR A 9 -0.070 -7.934 -1.069 1.00 1.35 O ATOM 109 CB THR A 9 -2.693 -9.028 -2.139 1.00 0.52 C ATOM 110 OG1 THR A 9 -2.783 -10.168 -1.275 1.00 0.68 O ATOM 111 CG2 THR A 9 -1.583 -9.242 -3.160 1.00 0.65 C ATOM 0 H THR A 9 -2.569 -6.769 -3.168 1.00 0.32 H new ATOM 0 HA THR A 9 -3.291 -7.625 -0.606 1.00 0.43 H new ATOM 0 HB THR A 9 -3.633 -8.910 -2.677 1.00 0.52 H new ATOM 0 HG1 THR A 9 -2.926 -10.975 -1.812 1.00 0.68 H new ATOM 0 HG21 THR A 9 -1.774 -10.158 -3.719 1.00 0.65 H new ATOM 0 HG22 THR A 9 -1.554 -8.397 -3.848 1.00 0.65 H new ATOM 0 HG23 THR A 9 -0.626 -9.324 -2.645 1.00 0.65 H new ATOM 119 N GLY A 10 -1.285 -7.748 0.811 1.00 0.36 N ATOM 120 CA GLY A 10 -0.119 -7.840 1.668 1.00 0.30 C ATOM 121 C GLY A 10 0.600 -6.514 1.830 1.00 0.20 C ATOM 122 O GLY A 10 1.641 -6.444 2.486 1.00 0.29 O ATOM 0 H GLY A 10 -2.170 -7.623 1.303 1.00 0.36 H new ATOM 0 HA2 GLY A 10 -0.423 -8.205 2.649 1.00 0.30 H new ATOM 0 HA3 GLY A 10 0.572 -8.574 1.255 1.00 0.30 H new ATOM 126 N PHE A 11 0.046 -5.459 1.247 1.00 0.18 N ATOM 127 CA PHE A 11 0.694 -4.157 1.255 1.00 0.15 C ATOM 128 C PHE A 11 0.049 -3.205 2.249 1.00 0.21 C ATOM 129 O PHE A 11 -1.176 -3.083 2.315 1.00 0.35 O ATOM 130 CB PHE A 11 0.652 -3.524 -0.134 1.00 0.20 C ATOM 131 CG PHE A 11 1.612 -4.128 -1.106 1.00 0.24 C ATOM 132 CD1 PHE A 11 1.394 -5.391 -1.612 1.00 0.29 C ATOM 133 CD2 PHE A 11 2.721 -3.419 -1.523 1.00 0.33 C ATOM 134 CE1 PHE A 11 2.273 -5.953 -2.509 1.00 0.38 C ATOM 135 CE2 PHE A 11 3.611 -3.974 -2.424 1.00 0.42 C ATOM 136 CZ PHE A 11 3.380 -5.241 -2.924 1.00 0.42 C ATOM 0 H PHE A 11 -0.851 -5.481 0.763 1.00 0.18 H new ATOM 0 HA PHE A 11 1.728 -4.325 1.556 1.00 0.15 H new ATOM 0 HB2 PHE A 11 -0.358 -3.615 -0.533 1.00 0.20 H new ATOM 0 HB3 PHE A 11 0.865 -2.459 -0.043 1.00 0.20 H new ATOM 0 HD1 PHE A 11 0.522 -5.947 -1.301 1.00 0.29 H new ATOM 0 HD2 PHE A 11 2.895 -2.423 -1.143 1.00 0.33 H new ATOM 0 HE1 PHE A 11 2.097 -6.949 -2.887 1.00 0.38 H new ATOM 0 HE2 PHE A 11 4.484 -3.419 -2.736 1.00 0.42 H new ATOM 0 HZ PHE A 11 4.065 -5.674 -3.639 1.00 0.42 H new ATOM 146 N MET A 12 0.895 -2.530 3.010 1.00 0.22 N ATOM 147 CA MET A 12 0.466 -1.438 3.859 1.00 0.32 C ATOM 148 C MET A 12 0.924 -0.123 3.245 1.00 0.28 C ATOM 149 O MET A 12 2.118 0.087 3.035 1.00 0.28 O ATOM 150 CB MET A 12 1.025 -1.591 5.276 1.00 0.46 C ATOM 151 CG MET A 12 0.609 -0.471 6.220 1.00 1.00 C ATOM 152 SD MET A 12 1.247 -0.685 7.889 1.00 1.85 S ATOM 153 CE MET A 12 0.354 -2.152 8.402 1.00 2.55 C ATOM 0 H MET A 12 1.895 -2.725 3.055 1.00 0.22 H new ATOM 0 HA MET A 12 -0.622 -1.449 3.931 1.00 0.32 H new ATOM 0 HB2 MET A 12 0.693 -2.544 5.688 1.00 0.46 H new ATOM 0 HB3 MET A 12 2.113 -1.627 5.226 1.00 0.46 H new ATOM 0 HG2 MET A 12 0.960 0.481 5.822 1.00 1.00 H new ATOM 0 HG3 MET A 12 -0.479 -0.420 6.257 1.00 1.00 H new ATOM 0 HE1 MET A 12 -0.108 -1.976 9.374 1.00 2.55 H new ATOM 0 HE2 MET A 12 -0.419 -2.382 7.669 1.00 2.55 H new ATOM 0 HE3 MET A 12 1.045 -2.992 8.476 1.00 2.55 H new ATOM 163 N ARG A 13 -0.022 0.738 2.915 1.00 0.30 N ATOM 164 CA ARG A 13 0.307 2.034 2.341 1.00 0.30 C ATOM 165 C ARG A 13 0.677 3.013 3.439 1.00 0.29 C ATOM 166 O ARG A 13 -0.028 3.124 4.439 1.00 0.46 O ATOM 167 CB ARG A 13 -0.870 2.595 1.544 1.00 0.43 C ATOM 168 CG ARG A 13 -0.500 3.816 0.713 1.00 0.53 C ATOM 169 CD ARG A 13 -1.728 4.537 0.187 1.00 0.67 C ATOM 170 NE ARG A 13 -2.353 5.376 1.214 1.00 0.88 N ATOM 171 CZ ARG A 13 -3.667 5.560 1.332 1.00 1.26 C ATOM 172 NH1 ARG A 13 -4.511 4.898 0.547 1.00 1.56 N ATOM 173 NH2 ARG A 13 -4.142 6.382 2.264 1.00 1.65 N ATOM 0 H ARG A 13 -1.020 0.566 3.033 1.00 0.30 H new ATOM 0 HA ARG A 13 1.154 1.897 1.669 1.00 0.30 H new ATOM 0 HB2 ARG A 13 -1.258 1.818 0.885 1.00 0.43 H new ATOM 0 HB3 ARG A 13 -1.673 2.860 2.231 1.00 0.43 H new ATOM 0 HG2 ARG A 13 0.092 4.502 1.319 1.00 0.53 H new ATOM 0 HG3 ARG A 13 0.127 3.509 -0.124 1.00 0.53 H new ATOM 0 HD2 ARG A 13 -1.448 5.156 -0.666 1.00 0.67 H new ATOM 0 HD3 ARG A 13 -2.451 3.806 -0.174 1.00 0.67 H new ATOM 0 HE ARG A 13 -1.743 5.849 1.881 1.00 0.88 H new ATOM 0 HH11 ARG A 13 -4.153 4.245 -0.150 1.00 1.56 H new ATOM 0 HH12 ARG A 13 -5.516 5.043 0.642 1.00 1.56 H new ATOM 0 HH21 ARG A 13 -3.500 6.871 2.888 1.00 1.65 H new ATOM 0 HH22 ARG A 13 -5.148 6.523 2.355 1.00 1.65 H new ATOM 187 N THR A 14 1.780 3.711 3.246 1.00 0.20 N ATOM 188 CA THR A 14 2.185 4.757 4.168 1.00 0.24 C ATOM 189 C THR A 14 1.387 6.035 3.890 1.00 0.19 C ATOM 190 O THR A 14 0.783 6.165 2.823 1.00 0.20 O ATOM 191 CB THR A 14 3.695 5.052 4.051 1.00 0.34 C ATOM 192 OG1 THR A 14 4.009 5.515 2.731 1.00 0.72 O ATOM 193 CG2 THR A 14 4.529 3.816 4.365 1.00 0.72 C ATOM 0 H THR A 14 2.413 3.573 2.458 1.00 0.20 H new ATOM 0 HA THR A 14 1.982 4.411 5.181 1.00 0.24 H new ATOM 0 HB THR A 14 3.937 5.826 4.779 1.00 0.34 H new ATOM 0 HG1 THR A 14 4.930 5.850 2.712 1.00 0.72 H new ATOM 0 HG21 THR A 14 5.588 4.059 4.273 1.00 0.72 H new ATOM 0 HG22 THR A 14 4.319 3.484 5.382 1.00 0.72 H new ATOM 0 HG23 THR A 14 4.277 3.020 3.665 1.00 0.72 H new ATOM 201 N PRO A 15 1.365 6.995 4.834 1.00 0.27 N ATOM 202 CA PRO A 15 0.651 8.267 4.655 1.00 0.29 C ATOM 203 C PRO A 15 1.147 9.043 3.439 1.00 0.29 C ATOM 204 O PRO A 15 0.390 9.782 2.807 1.00 0.46 O ATOM 205 CB PRO A 15 0.954 9.041 5.949 1.00 0.45 C ATOM 206 CG PRO A 15 2.136 8.356 6.550 1.00 0.75 C ATOM 207 CD PRO A 15 2.014 6.917 6.154 1.00 0.42 C ATOM 0 HA PRO A 15 -0.414 8.112 4.480 1.00 0.29 H new ATOM 0 HB2 PRO A 15 1.171 10.088 5.739 1.00 0.45 H new ATOM 0 HB3 PRO A 15 0.101 9.022 6.628 1.00 0.45 H new ATOM 0 HG2 PRO A 15 3.067 8.786 6.181 1.00 0.75 H new ATOM 0 HG3 PRO A 15 2.142 8.465 7.635 1.00 0.75 H new ATOM 0 HD2 PRO A 15 2.987 6.429 6.098 1.00 0.42 H new ATOM 0 HD3 PRO A 15 1.414 6.351 6.867 1.00 0.42 H new ATOM 215 N ASP A 16 2.417 8.854 3.105 1.00 0.29 N ATOM 216 CA ASP A 16 3.004 9.537 1.964 1.00 0.42 C ATOM 217 C ASP A 16 2.632 8.833 0.665 1.00 0.37 C ATOM 218 O ASP A 16 2.506 9.468 -0.385 1.00 0.60 O ATOM 219 CB ASP A 16 4.522 9.623 2.108 1.00 0.64 C ATOM 220 CG ASP A 16 5.155 10.401 0.977 1.00 1.29 C ATOM 221 OD1 ASP A 16 5.153 11.649 1.038 1.00 1.86 O ATOM 222 OD2 ASP A 16 5.656 9.773 0.021 1.00 1.99 O ATOM 0 H ASP A 16 3.056 8.237 3.606 1.00 0.29 H new ATOM 0 HA ASP A 16 2.604 10.550 1.933 1.00 0.42 H new ATOM 0 HB2 ASP A 16 4.770 10.097 3.058 1.00 0.64 H new ATOM 0 HB3 ASP A 16 4.941 8.617 2.135 1.00 0.64 H new ATOM 227 N GLY A 17 2.430 7.527 0.737 1.00 0.27 N ATOM 228 CA GLY A 17 2.024 6.785 -0.438 1.00 0.34 C ATOM 229 C GLY A 17 3.071 5.801 -0.912 1.00 0.35 C ATOM 230 O GLY A 17 3.307 5.667 -2.114 1.00 0.66 O ATOM 0 H GLY A 17 2.539 6.969 1.584 1.00 0.27 H new ATOM 0 HA2 GLY A 17 1.102 6.247 -0.219 1.00 0.34 H new ATOM 0 HA3 GLY A 17 1.802 7.485 -1.243 1.00 0.34 H new ATOM 234 N ARG A 18 3.712 5.124 0.029 1.00 0.26 N ATOM 235 CA ARG A 18 4.655 4.063 -0.300 1.00 0.27 C ATOM 236 C ARG A 18 4.067 2.720 0.110 1.00 0.25 C ATOM 237 O ARG A 18 3.662 2.533 1.260 1.00 0.46 O ATOM 238 CB ARG A 18 6.008 4.299 0.393 1.00 0.41 C ATOM 239 CG ARG A 18 7.104 3.331 -0.039 1.00 1.37 C ATOM 240 CD ARG A 18 8.432 3.659 0.625 1.00 1.54 C ATOM 241 NE ARG A 18 9.498 2.752 0.202 1.00 1.94 N ATOM 242 CZ ARG A 18 10.745 2.790 0.671 1.00 2.66 C ATOM 243 NH1 ARG A 18 11.091 3.703 1.576 1.00 2.99 N ATOM 244 NH2 ARG A 18 11.646 1.924 0.226 1.00 3.54 N ATOM 0 H ARG A 18 3.597 5.290 1.029 1.00 0.26 H new ATOM 0 HA ARG A 18 4.830 4.064 -1.376 1.00 0.27 H new ATOM 0 HB2 ARG A 18 6.336 5.318 0.188 1.00 0.41 H new ATOM 0 HB3 ARG A 18 5.871 4.219 1.471 1.00 0.41 H new ATOM 0 HG2 ARG A 18 6.811 2.312 0.214 1.00 1.37 H new ATOM 0 HG3 ARG A 18 7.219 3.370 -1.122 1.00 1.37 H new ATOM 0 HD2 ARG A 18 8.713 4.685 0.385 1.00 1.54 H new ATOM 0 HD3 ARG A 18 8.319 3.604 1.708 1.00 1.54 H new ATOM 0 HE ARG A 18 9.273 2.044 -0.497 1.00 1.94 H new ATOM 0 HH11 ARG A 18 10.401 4.375 1.912 1.00 2.99 H new ATOM 0 HH12 ARG A 18 12.046 3.730 1.934 1.00 2.99 H new ATOM 0 HH21 ARG A 18 11.384 1.230 -0.474 1.00 3.54 H new ATOM 0 HH22 ARG A 18 12.601 1.952 0.584 1.00 3.54 H new ATOM 258 N CYS A 19 3.991 1.800 -0.834 1.00 0.27 N ATOM 259 CA CYS A 19 3.392 0.506 -0.584 1.00 0.38 C ATOM 260 C CYS A 19 4.441 -0.491 -0.119 1.00 0.30 C ATOM 261 O CYS A 19 5.348 -0.853 -0.872 1.00 0.38 O ATOM 262 CB CYS A 19 2.706 -0.007 -1.849 1.00 0.57 C ATOM 263 SG CYS A 19 1.477 1.139 -2.546 1.00 0.70 S ATOM 0 H CYS A 19 4.339 1.928 -1.784 1.00 0.27 H new ATOM 0 HA CYS A 19 2.648 0.617 0.205 1.00 0.38 H new ATOM 0 HB2 CYS A 19 3.466 -0.211 -2.604 1.00 0.57 H new ATOM 0 HB3 CYS A 19 2.217 -0.955 -1.625 1.00 0.57 H new ATOM 268 N LYS A 20 4.323 -0.926 1.126 1.00 0.29 N ATOM 269 CA LYS A 20 5.249 -1.901 1.679 1.00 0.35 C ATOM 270 C LYS A 20 4.537 -3.208 2.008 1.00 0.25 C ATOM 271 O LYS A 20 3.541 -3.211 2.736 1.00 0.32 O ATOM 272 CB LYS A 20 5.916 -1.356 2.948 1.00 0.57 C ATOM 273 CG LYS A 20 4.927 -0.972 4.043 1.00 1.23 C ATOM 274 CD LYS A 20 5.576 -0.963 5.418 1.00 1.33 C ATOM 275 CE LYS A 20 4.540 -0.742 6.512 1.00 1.62 C ATOM 276 NZ LYS A 20 5.111 -0.946 7.865 1.00 1.70 N ATOM 0 H LYS A 20 3.596 -0.619 1.772 1.00 0.29 H new ATOM 0 HA LYS A 20 6.011 -2.093 0.924 1.00 0.35 H new ATOM 0 HB2 LYS A 20 6.603 -2.107 3.338 1.00 0.57 H new ATOM 0 HB3 LYS A 20 6.513 -0.482 2.687 1.00 0.57 H new ATOM 0 HG2 LYS A 20 4.515 0.014 3.830 1.00 1.23 H new ATOM 0 HG3 LYS A 20 4.093 -1.673 4.040 1.00 1.23 H new ATOM 0 HD2 LYS A 20 6.091 -1.909 5.587 1.00 1.33 H new ATOM 0 HD3 LYS A 20 6.330 -0.177 5.463 1.00 1.33 H new ATOM 0 HE2 LYS A 20 4.141 0.270 6.435 1.00 1.62 H new ATOM 0 HE3 LYS A 20 3.704 -1.426 6.364 1.00 1.62 H new ATOM 0 HZ1 LYS A 20 4.374 -0.786 8.581 1.00 1.70 H new ATOM 0 HZ2 LYS A 20 5.469 -1.919 7.948 1.00 1.70 H new ATOM 0 HZ3 LYS A 20 5.892 -0.276 8.017 1.00 1.70 H new ATOM 290 N PRO A 21 5.005 -4.335 1.456 1.00 0.24 N ATOM 291 CA PRO A 21 4.572 -5.653 1.912 1.00 0.30 C ATOM 292 C PRO A 21 4.923 -5.861 3.375 1.00 0.39 C ATOM 293 O PRO A 21 6.045 -5.575 3.800 1.00 0.50 O ATOM 294 CB PRO A 21 5.370 -6.623 1.039 1.00 0.46 C ATOM 295 CG PRO A 21 5.700 -5.835 -0.176 1.00 0.47 C ATOM 296 CD PRO A 21 5.945 -4.435 0.323 1.00 0.35 C ATOM 0 HA PRO A 21 3.494 -5.788 1.830 1.00 0.30 H new ATOM 0 HB2 PRO A 21 6.271 -6.967 1.547 1.00 0.46 H new ATOM 0 HB3 PRO A 21 4.785 -7.509 0.792 1.00 0.46 H new ATOM 0 HG2 PRO A 21 6.581 -6.235 -0.679 1.00 0.47 H new ATOM 0 HG3 PRO A 21 4.883 -5.860 -0.897 1.00 0.47 H new ATOM 0 HD2 PRO A 21 6.978 -4.291 0.638 1.00 0.35 H new ATOM 0 HD3 PRO A 21 5.739 -3.688 -0.444 1.00 0.35 H new ATOM 304 N THR A 22 3.977 -6.333 4.152 1.00 0.47 N ATOM 305 CA THR A 22 4.217 -6.523 5.564 1.00 0.67 C ATOM 306 C THR A 22 3.659 -7.861 6.041 1.00 1.03 C ATOM 307 O THR A 22 2.511 -8.216 5.761 1.00 1.75 O ATOM 308 CB THR A 22 3.639 -5.353 6.395 1.00 0.97 C ATOM 309 OG1 THR A 22 3.946 -5.524 7.788 1.00 1.67 O ATOM 310 CG2 THR A 22 2.134 -5.225 6.207 1.00 0.83 C ATOM 0 H THR A 22 3.042 -6.591 3.835 1.00 0.47 H new ATOM 0 HA THR A 22 5.296 -6.536 5.716 1.00 0.67 H new ATOM 0 HB THR A 22 4.105 -4.435 6.037 1.00 0.97 H new ATOM 0 HG1 THR A 22 3.575 -4.775 8.299 1.00 1.67 H new ATOM 0 HG21 THR A 22 1.762 -4.393 6.805 1.00 0.83 H new ATOM 0 HG22 THR A 22 1.913 -5.043 5.155 1.00 0.83 H new ATOM 0 HG23 THR A 22 1.648 -6.147 6.526 1.00 0.83 H new ATOM 318 N PHE A 23 4.508 -8.623 6.708 1.00 1.36 N ATOM 319 CA PHE A 23 4.106 -9.881 7.319 1.00 1.80 C ATOM 320 C PHE A 23 3.501 -9.623 8.691 1.00 2.57 C ATOM 321 O PHE A 23 3.950 -8.667 9.357 1.00 3.05 O ATOM 322 CB PHE A 23 5.305 -10.827 7.443 1.00 2.15 C ATOM 323 CG PHE A 23 5.972 -11.135 6.132 1.00 2.77 C ATOM 324 CD1 PHE A 23 5.349 -11.945 5.193 1.00 3.48 C ATOM 325 CD2 PHE A 23 7.220 -10.614 5.839 1.00 3.25 C ATOM 326 CE1 PHE A 23 5.965 -12.236 3.990 1.00 4.57 C ATOM 327 CE2 PHE A 23 7.841 -10.900 4.638 1.00 4.37 C ATOM 328 CZ PHE A 23 7.212 -11.707 3.711 1.00 5.00 C ATOM 329 OXT PHE A 23 2.604 -10.382 9.106 1.00 3.31 O ATOM 0 H PHE A 23 5.492 -8.390 6.842 1.00 1.36 H new ATOM 0 HA PHE A 23 3.358 -10.353 6.682 1.00 1.80 H new ATOM 0 HB2 PHE A 23 6.038 -10.384 8.118 1.00 2.15 H new ATOM 0 HB3 PHE A 23 4.974 -11.760 7.900 1.00 2.15 H new ATOM 0 HD1 PHE A 23 4.372 -12.353 5.404 1.00 3.48 H new ATOM 0 HD2 PHE A 23 7.714 -9.977 6.557 1.00 3.25 H new ATOM 0 HE1 PHE A 23 5.474 -12.874 3.270 1.00 4.57 H new ATOM 0 HE2 PHE A 23 8.818 -10.492 4.425 1.00 4.37 H new ATOM 0 HZ PHE A 23 7.693 -11.925 2.769 1.00 5.00 H new TER 339 PHE A 23