USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=6 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+ -170:sc= 0 (180deg=-0.0757) USER MOD Single : A 2 ASN :FLIP amide:sc= 0 F(o=-0.89,f=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 170:sc= -0.753 USER MOD Single : A 20 LYS NZ :NH3+ 169:sc= 0.79 (180deg=0.564) USER MOD Single : A 22 THR OG1 : rot -76:sc= 0.704 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -13.759 1.471 -2.181 1.00 7.99 N ATOM 2 CA GLU A 1 -12.707 2.235 -2.890 1.00 7.84 C ATOM 3 C GLU A 1 -11.440 2.350 -2.046 1.00 7.02 C ATOM 4 O GLU A 1 -10.478 1.614 -2.258 1.00 7.04 O ATOM 5 CB GLU A 1 -13.208 3.632 -3.251 1.00 8.47 C ATOM 6 CG GLU A 1 -14.256 3.648 -4.347 1.00 8.83 C ATOM 7 CD GLU A 1 -14.853 5.022 -4.542 1.00 9.37 C ATOM 8 OE1 GLU A 1 -14.188 5.895 -5.138 1.00 9.68 O ATOM 9 OE2 GLU A 1 -15.991 5.244 -4.084 1.00 9.69 O ATOM 0 H1 GLU A 1 -14.539 1.264 -2.837 1.00 7.99 H new ATOM 0 H2 GLU A 1 -13.360 0.579 -1.825 1.00 7.99 H new ATOM 0 H3 GLU A 1 -14.118 2.033 -1.383 1.00 7.99 H new ATOM 0 HA GLU A 1 -12.468 1.691 -3.803 1.00 7.84 H new ATOM 0 HB2 GLU A 1 -13.624 4.100 -2.358 1.00 8.47 H new ATOM 0 HB3 GLU A 1 -12.360 4.241 -3.564 1.00 8.47 H new ATOM 0 HG2 GLU A 1 -13.807 3.312 -5.282 1.00 8.83 H new ATOM 0 HG3 GLU A 1 -15.048 2.941 -4.101 1.00 8.83 H new ATOM 18 N ASN A 2 -11.447 3.260 -1.082 1.00 6.60 N ATOM 19 CA ASN A 2 -10.240 3.579 -0.318 1.00 6.12 C ATOM 20 C ASN A 2 -10.238 2.901 1.046 1.00 5.40 C ATOM 21 O ASN A 2 -9.265 2.995 1.794 1.00 5.43 O ATOM 22 CB ASN A 2 -10.116 5.096 -0.140 1.00 6.69 C ATOM 23 CG ASN A 2 -9.988 5.845 -1.456 1.00 7.19 C ATOM 24 OD1 ASN A 2 -9.363 5.225 -2.447 1.00 7.33 O flip ATOM 25 ND2 ASN A 2 -10.436 6.984 -1.576 1.00 7.77 N flip ATOM 0 H ASN A 2 -12.273 3.792 -0.807 1.00 6.60 H new ATOM 0 HA ASN A 2 -9.386 3.203 -0.881 1.00 6.12 H new ATOM 0 HB2 ASN A 2 -10.990 5.465 0.397 1.00 6.69 H new ATOM 0 HB3 ASN A 2 -9.246 5.313 0.480 1.00 6.69 H new ATOM 0 HD21 ASN A 2 -10.912 7.430 -0.792 1.00 7.77 H new ATOM 0 HD22 ASN A 2 -10.332 7.482 -2.460 1.00 7.77 H new ATOM 32 N PHE A 3 -11.317 2.206 1.363 1.00 5.12 N ATOM 33 CA PHE A 3 -11.452 1.550 2.657 1.00 4.84 C ATOM 34 C PHE A 3 -10.916 0.123 2.596 1.00 4.30 C ATOM 35 O PHE A 3 -11.446 -0.782 3.241 1.00 4.34 O ATOM 36 CB PHE A 3 -12.916 1.556 3.098 1.00 5.46 C ATOM 37 CG PHE A 3 -13.442 2.939 3.380 1.00 6.08 C ATOM 38 CD1 PHE A 3 -13.954 3.724 2.360 1.00 6.60 C ATOM 39 CD2 PHE A 3 -13.412 3.453 4.666 1.00 6.50 C ATOM 40 CE1 PHE A 3 -14.427 4.997 2.617 1.00 7.48 C ATOM 41 CE2 PHE A 3 -13.885 4.727 4.930 1.00 7.33 C ATOM 42 CZ PHE A 3 -14.392 5.498 3.903 1.00 7.81 C ATOM 0 H PHE A 3 -12.116 2.080 0.741 1.00 5.12 H new ATOM 0 HA PHE A 3 -10.863 2.102 3.390 1.00 4.84 H new ATOM 0 HB2 PHE A 3 -13.525 1.093 2.321 1.00 5.46 H new ATOM 0 HB3 PHE A 3 -13.022 0.944 3.993 1.00 5.46 H new ATOM 0 HD1 PHE A 3 -13.984 3.337 1.352 1.00 6.60 H new ATOM 0 HD2 PHE A 3 -13.015 2.853 5.472 1.00 6.50 H new ATOM 0 HE1 PHE A 3 -14.823 5.599 1.813 1.00 7.48 H new ATOM 0 HE2 PHE A 3 -13.857 5.117 5.937 1.00 7.33 H new ATOM 0 HZ PHE A 3 -14.761 6.493 4.106 1.00 7.81 H new ATOM 52 N ALA A 4 -9.856 -0.061 1.822 1.00 4.02 N ATOM 53 CA ALA A 4 -9.208 -1.356 1.700 1.00 3.62 C ATOM 54 C ALA A 4 -8.268 -1.601 2.876 1.00 3.11 C ATOM 55 O ALA A 4 -8.170 -2.716 3.391 1.00 3.43 O ATOM 56 CB ALA A 4 -8.446 -1.444 0.388 1.00 3.79 C ATOM 0 H ALA A 4 -9.425 0.677 1.266 1.00 4.02 H new ATOM 0 HA ALA A 4 -9.978 -2.127 1.710 1.00 3.62 H new ATOM 0 HB1 ALA A 4 -7.966 -2.420 0.311 1.00 3.79 H new ATOM 0 HB2 ALA A 4 -9.138 -1.313 -0.444 1.00 3.79 H new ATOM 0 HB3 ALA A 4 -7.687 -0.662 0.355 1.00 3.79 H new ATOM 62 N GLY A 5 -7.594 -0.543 3.307 1.00 2.87 N ATOM 63 CA GLY A 5 -6.662 -0.661 4.414 1.00 2.68 C ATOM 64 C GLY A 5 -5.279 -1.074 3.963 1.00 2.13 C ATOM 65 O GLY A 5 -4.761 -2.112 4.378 1.00 2.52 O ATOM 0 H GLY A 5 -7.675 0.394 2.911 1.00 2.87 H new ATOM 0 HA2 GLY A 5 -6.601 0.294 4.937 1.00 2.68 H new ATOM 0 HA3 GLY A 5 -7.041 -1.392 5.128 1.00 2.68 H new ATOM 69 N GLY A 6 -4.675 -0.269 3.106 1.00 1.72 N ATOM 70 CA GLY A 6 -3.347 -0.573 2.628 1.00 1.49 C ATOM 71 C GLY A 6 -3.184 -0.263 1.159 1.00 1.14 C ATOM 72 O GLY A 6 -4.066 0.336 0.547 1.00 1.29 O ATOM 0 H GLY A 6 -5.081 0.589 2.733 1.00 1.72 H new ATOM 0 HA2 GLY A 6 -2.617 -0.002 3.201 1.00 1.49 H new ATOM 0 HA3 GLY A 6 -3.133 -1.628 2.801 1.00 1.49 H new ATOM 76 N CYS A 7 -2.053 -0.657 0.597 1.00 0.79 N ATOM 77 CA CYS A 7 -1.775 -0.425 -0.813 1.00 0.57 C ATOM 78 C CYS A 7 -2.312 -1.587 -1.651 1.00 0.39 C ATOM 79 O CYS A 7 -3.466 -1.571 -2.078 1.00 0.42 O ATOM 80 CB CYS A 7 -0.268 -0.241 -1.028 1.00 0.53 C ATOM 81 SG CYS A 7 0.231 0.080 -2.752 1.00 0.84 S ATOM 0 H CYS A 7 -1.308 -1.142 1.098 1.00 0.79 H new ATOM 0 HA CYS A 7 -2.278 0.487 -1.133 1.00 0.57 H new ATOM 0 HB2 CYS A 7 0.074 0.587 -0.407 1.00 0.53 H new ATOM 0 HB3 CYS A 7 0.246 -1.136 -0.678 1.00 0.53 H new ATOM 86 N LEU A 8 -1.479 -2.597 -1.877 1.00 0.39 N ATOM 87 CA LEU A 8 -1.903 -3.794 -2.587 1.00 0.33 C ATOM 88 C LEU A 8 -2.404 -4.837 -1.599 1.00 0.26 C ATOM 89 O LEU A 8 -2.586 -4.538 -0.420 1.00 0.31 O ATOM 90 CB LEU A 8 -0.759 -4.360 -3.432 1.00 0.51 C ATOM 91 CG LEU A 8 -0.238 -3.412 -4.511 1.00 0.80 C ATOM 92 CD1 LEU A 8 0.910 -4.052 -5.274 1.00 1.33 C ATOM 93 CD2 LEU A 8 -1.363 -3.007 -5.461 1.00 1.36 C ATOM 0 H LEU A 8 -0.504 -2.609 -1.577 1.00 0.39 H new ATOM 0 HA LEU A 8 -2.718 -3.527 -3.259 1.00 0.33 H new ATOM 0 HB2 LEU A 8 0.066 -4.627 -2.771 1.00 0.51 H new ATOM 0 HB3 LEU A 8 -1.097 -5.281 -3.908 1.00 0.51 H new ATOM 0 HG LEU A 8 0.136 -2.511 -4.026 1.00 0.80 H new ATOM 0 HD11 LEU A 8 1.268 -3.362 -6.038 1.00 1.33 H new ATOM 0 HD12 LEU A 8 1.722 -4.282 -4.584 1.00 1.33 H new ATOM 0 HD13 LEU A 8 0.565 -4.971 -5.748 1.00 1.33 H new ATOM 0 HD21 LEU A 8 -0.971 -2.332 -6.222 1.00 1.36 H new ATOM 0 HD22 LEU A 8 -1.772 -3.896 -5.941 1.00 1.36 H new ATOM 0 HD23 LEU A 8 -2.150 -2.503 -4.899 1.00 1.36 H new ATOM 105 N THR A 9 -2.577 -6.061 -2.087 1.00 0.32 N ATOM 106 CA THR A 9 -3.165 -7.154 -1.311 1.00 0.43 C ATOM 107 C THR A 9 -2.524 -7.309 0.078 1.00 0.57 C ATOM 108 O THR A 9 -3.230 -7.405 1.084 1.00 1.35 O ATOM 109 CB THR A 9 -3.066 -8.480 -2.105 1.00 0.52 C ATOM 110 OG1 THR A 9 -3.577 -9.581 -1.336 1.00 0.68 O ATOM 111 CG2 THR A 9 -1.625 -8.757 -2.528 1.00 0.65 C ATOM 0 H THR A 9 -2.313 -6.327 -3.036 1.00 0.32 H new ATOM 0 HA THR A 9 -4.213 -6.904 -1.145 1.00 0.43 H new ATOM 0 HB THR A 9 -3.676 -8.374 -3.002 1.00 0.52 H new ATOM 0 HG1 THR A 9 -3.505 -10.407 -1.859 1.00 0.68 H new ATOM 0 HG21 THR A 9 -1.583 -9.694 -3.084 1.00 0.65 H new ATOM 0 HG22 THR A 9 -1.269 -7.944 -3.160 1.00 0.65 H new ATOM 0 HG23 THR A 9 -0.994 -8.832 -1.642 1.00 0.65 H new ATOM 119 N GLY A 10 -1.199 -7.326 0.133 1.00 0.36 N ATOM 120 CA GLY A 10 -0.512 -7.448 1.401 1.00 0.30 C ATOM 121 C GLY A 10 0.496 -6.340 1.586 1.00 0.20 C ATOM 122 O GLY A 10 1.595 -6.555 2.096 1.00 0.29 O ATOM 0 H GLY A 10 -0.588 -7.257 -0.681 1.00 0.36 H new ATOM 0 HA2 GLY A 10 -1.237 -7.422 2.214 1.00 0.30 H new ATOM 0 HA3 GLY A 10 -0.009 -8.413 1.453 1.00 0.30 H new ATOM 126 N PHE A 11 0.122 -5.143 1.159 1.00 0.18 N ATOM 127 CA PHE A 11 1.023 -4.010 1.215 1.00 0.15 C ATOM 128 C PHE A 11 0.531 -2.967 2.200 1.00 0.21 C ATOM 129 O PHE A 11 -0.578 -2.444 2.076 1.00 0.35 O ATOM 130 CB PHE A 11 1.174 -3.376 -0.165 1.00 0.20 C ATOM 131 CG PHE A 11 2.063 -4.138 -1.102 1.00 0.24 C ATOM 132 CD1 PHE A 11 1.747 -5.428 -1.489 1.00 0.29 C ATOM 133 CD2 PHE A 11 3.207 -3.553 -1.607 1.00 0.33 C ATOM 134 CE1 PHE A 11 2.557 -6.122 -2.364 1.00 0.38 C ATOM 135 CE2 PHE A 11 4.026 -4.240 -2.481 1.00 0.42 C ATOM 136 CZ PHE A 11 3.700 -5.526 -2.861 1.00 0.42 C ATOM 0 H PHE A 11 -0.798 -4.935 0.771 1.00 0.18 H new ATOM 0 HA PHE A 11 1.993 -4.377 1.551 1.00 0.15 H new ATOM 0 HB2 PHE A 11 0.187 -3.280 -0.617 1.00 0.20 H new ATOM 0 HB3 PHE A 11 1.570 -2.367 -0.047 1.00 0.20 H new ATOM 0 HD1 PHE A 11 0.855 -5.898 -1.101 1.00 0.29 H new ATOM 0 HD2 PHE A 11 3.465 -2.546 -1.315 1.00 0.33 H new ATOM 0 HE1 PHE A 11 2.298 -7.128 -2.660 1.00 0.38 H new ATOM 0 HE2 PHE A 11 4.920 -3.772 -2.866 1.00 0.42 H new ATOM 0 HZ PHE A 11 4.337 -6.066 -3.546 1.00 0.42 H new ATOM 146 N MET A 12 1.379 -2.658 3.162 1.00 0.22 N ATOM 147 CA MET A 12 1.119 -1.601 4.119 1.00 0.32 C ATOM 148 C MET A 12 1.426 -0.263 3.469 1.00 0.28 C ATOM 149 O MET A 12 2.592 0.108 3.308 1.00 0.28 O ATOM 150 CB MET A 12 1.984 -1.801 5.367 1.00 0.46 C ATOM 151 CG MET A 12 1.865 -0.687 6.395 1.00 1.00 C ATOM 152 SD MET A 12 3.000 -0.912 7.780 1.00 1.85 S ATOM 153 CE MET A 12 2.668 0.559 8.749 1.00 2.55 C ATOM 0 H MET A 12 2.270 -3.134 3.302 1.00 0.22 H new ATOM 0 HA MET A 12 0.072 -1.624 4.421 1.00 0.32 H new ATOM 0 HB2 MET A 12 1.709 -2.745 5.838 1.00 0.46 H new ATOM 0 HB3 MET A 12 3.027 -1.888 5.062 1.00 0.46 H new ATOM 0 HG2 MET A 12 2.066 0.271 5.915 1.00 1.00 H new ATOM 0 HG3 MET A 12 0.842 -0.648 6.769 1.00 1.00 H new ATOM 0 HE1 MET A 12 3.298 0.558 9.639 1.00 2.55 H new ATOM 0 HE2 MET A 12 2.885 1.445 8.152 1.00 2.55 H new ATOM 0 HE3 MET A 12 1.619 0.570 9.047 1.00 2.55 H new ATOM 163 N ARG A 13 0.378 0.420 3.036 1.00 0.30 N ATOM 164 CA ARG A 13 0.522 1.736 2.435 1.00 0.30 C ATOM 165 C ARG A 13 0.674 2.802 3.509 1.00 0.29 C ATOM 166 O ARG A 13 -0.140 2.896 4.427 1.00 0.46 O ATOM 167 CB ARG A 13 -0.681 2.081 1.549 1.00 0.43 C ATOM 168 CG ARG A 13 -0.606 3.479 0.954 1.00 0.53 C ATOM 169 CD ARG A 13 -1.915 3.870 0.295 1.00 0.67 C ATOM 170 NE ARG A 13 -3.038 3.817 1.233 1.00 0.88 N ATOM 171 CZ ARG A 13 -4.316 3.939 0.869 1.00 1.26 C ATOM 172 NH1 ARG A 13 -4.623 4.239 -0.382 1.00 1.56 N ATOM 173 NH2 ARG A 13 -5.288 3.782 1.760 1.00 1.65 N ATOM 0 H ARG A 13 -0.583 0.084 3.090 1.00 0.30 H new ATOM 0 HA ARG A 13 1.418 1.712 1.815 1.00 0.30 H new ATOM 0 HB2 ARG A 13 -0.750 1.353 0.741 1.00 0.43 H new ATOM 0 HB3 ARG A 13 -1.594 1.992 2.137 1.00 0.43 H new ATOM 0 HG2 ARG A 13 -0.362 4.197 1.737 1.00 0.53 H new ATOM 0 HG3 ARG A 13 0.199 3.521 0.221 1.00 0.53 H new ATOM 0 HD2 ARG A 13 -1.829 4.878 -0.112 1.00 0.67 H new ATOM 0 HD3 ARG A 13 -2.112 3.203 -0.544 1.00 0.67 H new ATOM 0 HE ARG A 13 -2.831 3.679 2.222 1.00 0.88 H new ATOM 0 HH11 ARG A 13 -3.883 4.377 -1.070 1.00 1.56 H new ATOM 0 HH12 ARG A 13 -5.600 4.332 -0.659 1.00 1.56 H new ATOM 0 HH21 ARG A 13 -5.060 3.567 2.731 1.00 1.65 H new ATOM 0 HH22 ARG A 13 -6.262 3.877 1.474 1.00 1.65 H new ATOM 187 N THR A 14 1.713 3.600 3.376 1.00 0.20 N ATOM 188 CA THR A 14 1.927 4.723 4.268 1.00 0.24 C ATOM 189 C THR A 14 1.117 5.927 3.779 1.00 0.19 C ATOM 190 O THR A 14 0.691 5.960 2.623 1.00 0.20 O ATOM 191 CB THR A 14 3.421 5.101 4.343 1.00 0.34 C ATOM 192 OG1 THR A 14 3.917 5.419 3.033 1.00 0.72 O ATOM 193 CG2 THR A 14 4.244 3.965 4.938 1.00 0.72 C ATOM 0 H THR A 14 2.427 3.492 2.655 1.00 0.20 H new ATOM 0 HA THR A 14 1.598 4.434 5.266 1.00 0.24 H new ATOM 0 HB THR A 14 3.515 5.973 4.990 1.00 0.34 H new ATOM 0 HG1 THR A 14 4.812 5.810 3.108 1.00 0.72 H new ATOM 0 HG21 THR A 14 5.293 4.258 4.979 1.00 0.72 H new ATOM 0 HG22 THR A 14 3.888 3.747 5.945 1.00 0.72 H new ATOM 0 HG23 THR A 14 4.140 3.076 4.316 1.00 0.72 H new ATOM 201 N PRO A 15 0.869 6.917 4.651 1.00 0.27 N ATOM 202 CA PRO A 15 0.222 8.182 4.269 1.00 0.29 C ATOM 203 C PRO A 15 0.943 8.900 3.120 1.00 0.29 C ATOM 204 O PRO A 15 0.373 9.773 2.471 1.00 0.46 O ATOM 205 CB PRO A 15 0.293 9.018 5.553 1.00 0.45 C ATOM 206 CG PRO A 15 0.358 8.013 6.648 1.00 0.75 C ATOM 207 CD PRO A 15 1.141 6.857 6.095 1.00 0.42 C ATOM 0 HA PRO A 15 -0.791 8.020 3.900 1.00 0.29 H new ATOM 0 HB2 PRO A 15 1.169 9.666 5.557 1.00 0.45 H new ATOM 0 HB3 PRO A 15 -0.580 9.662 5.656 1.00 0.45 H new ATOM 0 HG2 PRO A 15 0.844 8.428 7.531 1.00 0.75 H new ATOM 0 HG3 PRO A 15 -0.641 7.700 6.951 1.00 0.75 H new ATOM 0 HD2 PRO A 15 2.206 6.955 6.307 1.00 0.42 H new ATOM 0 HD3 PRO A 15 0.816 5.910 6.526 1.00 0.42 H new ATOM 215 N ASP A 16 2.193 8.514 2.869 1.00 0.29 N ATOM 216 CA ASP A 16 2.974 9.099 1.779 1.00 0.42 C ATOM 217 C ASP A 16 2.577 8.484 0.444 1.00 0.37 C ATOM 218 O ASP A 16 2.893 9.019 -0.617 1.00 0.60 O ATOM 219 CB ASP A 16 4.475 8.876 2.001 1.00 0.64 C ATOM 220 CG ASP A 16 4.984 9.486 3.292 1.00 1.29 C ATOM 221 OD1 ASP A 16 4.964 8.789 4.329 1.00 1.99 O ATOM 222 OD2 ASP A 16 5.434 10.648 3.272 1.00 1.86 O ATOM 0 H ASP A 16 2.687 7.800 3.404 1.00 0.29 H new ATOM 0 HA ASP A 16 2.766 10.169 1.764 1.00 0.42 H new ATOM 0 HB2 ASP A 16 4.680 7.805 2.007 1.00 0.64 H new ATOM 0 HB3 ASP A 16 5.027 9.302 1.163 1.00 0.64 H new ATOM 227 N GLY A 17 1.900 7.348 0.507 1.00 0.27 N ATOM 228 CA GLY A 17 1.501 6.656 -0.699 1.00 0.34 C ATOM 229 C GLY A 17 2.441 5.522 -1.046 1.00 0.35 C ATOM 230 O GLY A 17 2.341 4.927 -2.122 1.00 0.66 O ATOM 0 H GLY A 17 1.619 6.892 1.375 1.00 0.27 H new ATOM 0 HA2 GLY A 17 0.492 6.263 -0.573 1.00 0.34 H new ATOM 0 HA3 GLY A 17 1.467 7.364 -1.527 1.00 0.34 H new ATOM 234 N ARG A 18 3.347 5.211 -0.131 1.00 0.26 N ATOM 235 CA ARG A 18 4.315 4.150 -0.357 1.00 0.27 C ATOM 236 C ARG A 18 3.693 2.795 -0.054 1.00 0.25 C ATOM 237 O ARG A 18 2.714 2.709 0.685 1.00 0.46 O ATOM 238 CB ARG A 18 5.553 4.365 0.514 1.00 0.41 C ATOM 239 CG ARG A 18 6.262 5.687 0.258 1.00 1.37 C ATOM 240 CD ARG A 18 6.676 5.828 -1.196 1.00 1.54 C ATOM 241 NE ARG A 18 7.658 4.821 -1.598 1.00 1.94 N ATOM 242 CZ ARG A 18 7.992 4.587 -2.866 1.00 2.66 C ATOM 243 NH1 ARG A 18 7.396 5.258 -3.847 1.00 2.99 N ATOM 244 NH2 ARG A 18 8.926 3.689 -3.153 1.00 3.54 N ATOM 0 H ARG A 18 3.432 5.677 0.772 1.00 0.26 H new ATOM 0 HA ARG A 18 4.615 4.173 -1.405 1.00 0.27 H new ATOM 0 HB2 ARG A 18 5.260 4.317 1.563 1.00 0.41 H new ATOM 0 HB3 ARG A 18 6.254 3.548 0.341 1.00 0.41 H new ATOM 0 HG2 ARG A 18 5.604 6.512 0.531 1.00 1.37 H new ATOM 0 HG3 ARG A 18 7.143 5.757 0.896 1.00 1.37 H new ATOM 0 HD2 ARG A 18 5.794 5.745 -1.831 1.00 1.54 H new ATOM 0 HD3 ARG A 18 7.093 6.822 -1.357 1.00 1.54 H new ATOM 0 HE ARG A 18 8.111 4.269 -0.869 1.00 1.94 H new ATOM 0 HH11 ARG A 18 6.682 5.953 -3.629 1.00 2.99 H new ATOM 0 HH12 ARG A 18 7.653 5.078 -4.818 1.00 2.99 H new ATOM 0 HH21 ARG A 18 9.389 3.177 -2.402 1.00 3.54 H new ATOM 0 HH22 ARG A 18 9.181 3.511 -4.124 1.00 3.54 H new ATOM 258 N CYS A 19 4.268 1.741 -0.611 1.00 0.27 N ATOM 259 CA CYS A 19 3.710 0.404 -0.466 1.00 0.38 C ATOM 260 C CYS A 19 4.777 -0.570 0.018 1.00 0.30 C ATOM 261 O CYS A 19 5.715 -0.882 -0.714 1.00 0.38 O ATOM 262 CB CYS A 19 3.128 -0.070 -1.802 1.00 0.57 C ATOM 263 SG CYS A 19 1.975 1.113 -2.575 1.00 0.70 S ATOM 0 H CYS A 19 5.121 1.785 -1.168 1.00 0.27 H new ATOM 0 HA CYS A 19 2.912 0.438 0.275 1.00 0.38 H new ATOM 0 HB2 CYS A 19 3.947 -0.267 -2.493 1.00 0.57 H new ATOM 0 HB3 CYS A 19 2.610 -1.016 -1.645 1.00 0.57 H new ATOM 268 N LYS A 20 4.645 -1.025 1.256 1.00 0.29 N ATOM 269 CA LYS A 20 5.592 -1.981 1.819 1.00 0.35 C ATOM 270 C LYS A 20 4.886 -3.258 2.233 1.00 0.25 C ATOM 271 O LYS A 20 3.992 -3.226 3.076 1.00 0.32 O ATOM 272 CB LYS A 20 6.310 -1.383 3.035 1.00 0.57 C ATOM 273 CG LYS A 20 7.399 -2.282 3.600 1.00 1.23 C ATOM 274 CD LYS A 20 7.863 -1.816 4.973 1.00 1.33 C ATOM 275 CE LYS A 20 6.835 -2.133 6.058 1.00 1.62 C ATOM 276 NZ LYS A 20 6.609 -3.600 6.197 1.00 1.70 N ATOM 0 H LYS A 20 3.894 -0.750 1.889 1.00 0.29 H new ATOM 0 HA LYS A 20 6.326 -2.212 1.047 1.00 0.35 H new ATOM 0 HB2 LYS A 20 6.750 -0.426 2.753 1.00 0.57 H new ATOM 0 HB3 LYS A 20 5.577 -1.179 3.816 1.00 0.57 H new ATOM 0 HG2 LYS A 20 7.026 -3.304 3.670 1.00 1.23 H new ATOM 0 HG3 LYS A 20 8.248 -2.298 2.916 1.00 1.23 H new ATOM 0 HD2 LYS A 20 8.810 -2.296 5.219 1.00 1.33 H new ATOM 0 HD3 LYS A 20 8.047 -0.742 4.949 1.00 1.33 H new ATOM 0 HE2 LYS A 20 7.175 -1.726 7.010 1.00 1.62 H new ATOM 0 HE3 LYS A 20 5.892 -1.641 5.820 1.00 1.62 H new ATOM 0 HZ1 LYS A 20 6.054 -3.786 7.057 1.00 1.70 H new ATOM 0 HZ2 LYS A 20 6.090 -3.951 5.367 1.00 1.70 H new ATOM 0 HZ3 LYS A 20 7.525 -4.088 6.264 1.00 1.70 H new ATOM 290 N PRO A 21 5.267 -4.402 1.640 1.00 0.24 N ATOM 291 CA PRO A 21 4.773 -5.708 2.064 1.00 0.30 C ATOM 292 C PRO A 21 4.853 -5.897 3.569 1.00 0.39 C ATOM 293 O PRO A 21 5.765 -5.392 4.232 1.00 0.50 O ATOM 294 CB PRO A 21 5.711 -6.681 1.362 1.00 0.46 C ATOM 295 CG PRO A 21 6.074 -5.976 0.107 1.00 0.47 C ATOM 296 CD PRO A 21 6.194 -4.521 0.489 1.00 0.35 C ATOM 0 HA PRO A 21 3.721 -5.846 1.814 1.00 0.30 H new ATOM 0 HB2 PRO A 21 6.590 -6.898 1.968 1.00 0.46 H new ATOM 0 HB3 PRO A 21 5.221 -7.633 1.159 1.00 0.46 H new ATOM 0 HG2 PRO A 21 7.012 -6.355 -0.300 1.00 0.47 H new ATOM 0 HG3 PRO A 21 5.313 -6.120 -0.660 1.00 0.47 H new ATOM 0 HD2 PRO A 21 7.215 -4.259 0.764 1.00 0.35 H new ATOM 0 HD3 PRO A 21 5.906 -3.863 -0.331 1.00 0.35 H new ATOM 304 N THR A 22 3.885 -6.603 4.102 1.00 0.47 N ATOM 305 CA THR A 22 3.852 -6.898 5.510 1.00 0.67 C ATOM 306 C THR A 22 3.548 -8.377 5.716 1.00 1.03 C ATOM 307 O THR A 22 2.759 -8.962 4.968 1.00 1.75 O ATOM 308 CB THR A 22 2.824 -6.002 6.239 1.00 0.97 C ATOM 309 OG1 THR A 22 2.606 -6.465 7.575 1.00 1.67 O ATOM 310 CG2 THR A 22 1.509 -5.940 5.473 1.00 0.83 C ATOM 0 H THR A 22 3.102 -6.987 3.573 1.00 0.47 H new ATOM 0 HA THR A 22 4.829 -6.682 5.942 1.00 0.67 H new ATOM 0 HB THR A 22 3.234 -4.993 6.286 1.00 0.97 H new ATOM 0 HG1 THR A 22 2.031 -7.258 7.557 1.00 1.67 H new ATOM 0 HG21 THR A 22 0.805 -5.303 6.009 1.00 0.83 H new ATOM 0 HG22 THR A 22 1.686 -5.529 4.479 1.00 0.83 H new ATOM 0 HG23 THR A 22 1.093 -6.943 5.382 1.00 0.83 H new ATOM 318 N PHE A 23 4.220 -8.960 6.706 1.00 1.36 N ATOM 319 CA PHE A 23 4.157 -10.395 6.984 1.00 1.80 C ATOM 320 C PHE A 23 4.905 -11.166 5.904 1.00 2.57 C ATOM 321 O PHE A 23 6.153 -11.167 5.946 1.00 3.05 O ATOM 322 CB PHE A 23 2.707 -10.893 7.115 1.00 2.15 C ATOM 323 CG PHE A 23 1.983 -10.341 8.312 1.00 2.77 C ATOM 324 CD1 PHE A 23 2.180 -10.890 9.570 1.00 3.25 C ATOM 325 CD2 PHE A 23 1.105 -9.279 8.180 1.00 3.48 C ATOM 326 CE1 PHE A 23 1.516 -10.389 10.672 1.00 4.37 C ATOM 327 CE2 PHE A 23 0.436 -8.773 9.280 1.00 4.57 C ATOM 328 CZ PHE A 23 0.643 -9.329 10.527 1.00 5.00 C ATOM 329 OXT PHE A 23 4.256 -11.755 5.015 1.00 3.31 O ATOM 0 H PHE A 23 4.829 -8.447 7.344 1.00 1.36 H new ATOM 0 HA PHE A 23 4.639 -10.573 7.945 1.00 1.80 H new ATOM 0 HB2 PHE A 23 2.157 -10.624 6.213 1.00 2.15 H new ATOM 0 HB3 PHE A 23 2.710 -11.981 7.174 1.00 2.15 H new ATOM 0 HD1 PHE A 23 2.861 -11.720 9.689 1.00 3.25 H new ATOM 0 HD2 PHE A 23 0.940 -8.840 7.207 1.00 3.48 H new ATOM 0 HE1 PHE A 23 1.679 -10.826 11.646 1.00 4.37 H new ATOM 0 HE2 PHE A 23 -0.247 -7.945 9.164 1.00 4.57 H new ATOM 0 HZ PHE A 23 0.123 -8.935 11.388 1.00 5.00 H new TER 339 PHE A 23