USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 206 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+ -137:sc= -0.98 (180deg=-2.69!) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 SER OG : rot 180:sc=-0.00335 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -150:sc= 0 (180deg=-0.262) USER MOD Single : A 14 THR OG1 : rot 116:sc= 0.686 USER MOD Single : A 20 LYS NZ :NH3+ 165:sc= 1.25 (180deg=1.09) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0298 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -1.35 K(o=-1.3,f=-2.8!) USER MOD Single : A 28 THR OG1 : rot 13:sc= 0.971 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.368 -3.844 12.243 1.00 10.50 N ATOM 2 CA GLU A 1 -8.491 -3.037 12.772 1.00 10.04 C ATOM 3 C GLU A 1 -9.060 -2.139 11.682 1.00 9.26 C ATOM 4 O GLU A 1 -8.320 -1.552 10.890 1.00 9.23 O ATOM 5 CB GLU A 1 -8.039 -2.188 13.970 1.00 10.50 C ATOM 6 CG GLU A 1 -7.912 -2.966 15.275 1.00 10.97 C ATOM 7 CD GLU A 1 -7.046 -4.197 15.139 1.00 11.71 C ATOM 8 OE1 GLU A 1 -5.816 -4.046 15.043 1.00 12.08 O ATOM 9 OE2 GLU A 1 -7.602 -5.312 15.075 1.00 12.06 O ATOM 0 H1 GLU A 1 -7.450 -4.822 12.588 1.00 10.50 H new ATOM 0 H2 GLU A 1 -7.397 -3.840 11.203 1.00 10.50 H new ATOM 0 H3 GLU A 1 -6.467 -3.438 12.565 1.00 10.50 H new ATOM 0 HA GLU A 1 -9.269 -3.722 13.108 1.00 10.04 H new ATOM 0 HB2 GLU A 1 -7.076 -1.733 13.736 1.00 10.50 H new ATOM 0 HB3 GLU A 1 -8.750 -1.374 14.113 1.00 10.50 H new ATOM 0 HG2 GLU A 1 -7.493 -2.315 16.042 1.00 10.97 H new ATOM 0 HG3 GLU A 1 -8.905 -3.261 15.615 1.00 10.97 H new ATOM 18 N ASN A 2 -10.378 -2.032 11.649 1.00 8.86 N ATOM 19 CA ASN A 2 -11.056 -1.266 10.619 1.00 8.32 C ATOM 20 C ASN A 2 -11.294 0.166 11.073 1.00 7.55 C ATOM 21 O ASN A 2 -12.247 0.456 11.798 1.00 7.54 O ATOM 22 CB ASN A 2 -12.385 -1.926 10.227 1.00 8.75 C ATOM 23 CG ASN A 2 -12.180 -3.228 9.475 1.00 9.03 C ATOM 24 OD1 ASN A 2 -12.058 -3.235 8.250 1.00 9.05 O ATOM 25 ND2 ASN A 2 -12.162 -4.341 10.195 1.00 9.50 N ATOM 0 H ASN A 2 -11.002 -2.469 12.328 1.00 8.86 H new ATOM 0 HA ASN A 2 -10.409 -1.247 9.742 1.00 8.32 H new ATOM 0 HB2 ASN A 2 -12.973 -2.116 11.125 1.00 8.75 H new ATOM 0 HB3 ASN A 2 -12.961 -1.238 9.608 1.00 8.75 H new ATOM 0 HD21 ASN A 2 -12.044 -5.244 9.735 1.00 9.50 H new ATOM 0 HD22 ASN A 2 -12.266 -4.294 11.209 1.00 9.50 H new ATOM 32 N PHE A 3 -10.401 1.051 10.667 1.00 7.21 N ATOM 33 CA PHE A 3 -10.556 2.471 10.934 1.00 6.75 C ATOM 34 C PHE A 3 -10.638 3.233 9.617 1.00 6.33 C ATOM 35 O PHE A 3 -11.674 3.790 9.273 1.00 6.52 O ATOM 36 CB PHE A 3 -9.391 2.983 11.784 1.00 7.16 C ATOM 37 CG PHE A 3 -9.472 4.447 12.112 1.00 7.59 C ATOM 38 CD1 PHE A 3 -10.399 4.919 13.031 1.00 8.15 C ATOM 39 CD2 PHE A 3 -8.617 5.355 11.502 1.00 7.71 C ATOM 40 CE1 PHE A 3 -10.468 6.265 13.340 1.00 8.82 C ATOM 41 CE2 PHE A 3 -8.683 6.702 11.805 1.00 8.43 C ATOM 42 CZ PHE A 3 -9.611 7.158 12.723 1.00 8.99 C ATOM 0 H PHE A 3 -9.556 0.810 10.148 1.00 7.21 H new ATOM 0 HA PHE A 3 -11.478 2.632 11.492 1.00 6.75 H new ATOM 0 HB2 PHE A 3 -9.355 2.414 12.713 1.00 7.16 H new ATOM 0 HB3 PHE A 3 -8.457 2.790 11.256 1.00 7.16 H new ATOM 0 HD1 PHE A 3 -11.075 4.226 13.511 1.00 8.15 H new ATOM 0 HD2 PHE A 3 -7.892 5.005 10.782 1.00 7.71 H new ATOM 0 HE1 PHE A 3 -11.190 6.618 14.062 1.00 8.82 H new ATOM 0 HE2 PHE A 3 -8.010 7.398 11.325 1.00 8.43 H new ATOM 0 HZ PHE A 3 -9.667 8.211 12.958 1.00 8.99 H new ATOM 52 N SER A 4 -9.541 3.220 8.869 1.00 6.16 N ATOM 53 CA SER A 4 -9.489 3.855 7.559 1.00 6.20 C ATOM 54 C SER A 4 -9.932 2.868 6.481 1.00 5.49 C ATOM 55 O SER A 4 -9.751 3.100 5.282 1.00 5.88 O ATOM 56 CB SER A 4 -8.063 4.330 7.278 1.00 6.76 C ATOM 57 OG SER A 4 -7.489 4.908 8.440 1.00 6.99 O ATOM 0 H SER A 4 -8.669 2.772 9.151 1.00 6.16 H new ATOM 0 HA SER A 4 -10.163 4.712 7.548 1.00 6.20 H new ATOM 0 HB2 SER A 4 -7.454 3.490 6.945 1.00 6.76 H new ATOM 0 HB3 SER A 4 -8.070 5.060 6.468 1.00 6.76 H new ATOM 0 HG SER A 4 -6.576 5.204 8.241 1.00 6.99 H new ATOM 63 N GLY A 5 -10.508 1.755 6.923 1.00 4.78 N ATOM 64 CA GLY A 5 -10.889 0.697 6.011 1.00 4.43 C ATOM 65 C GLY A 5 -9.706 -0.179 5.649 1.00 3.58 C ATOM 66 O GLY A 5 -9.693 -1.374 5.939 1.00 3.80 O ATOM 0 H GLY A 5 -10.718 1.568 7.903 1.00 4.78 H new ATOM 0 HA2 GLY A 5 -11.669 0.087 6.466 1.00 4.43 H new ATOM 0 HA3 GLY A 5 -11.312 1.131 5.105 1.00 4.43 H new ATOM 70 N GLY A 6 -8.702 0.434 5.043 1.00 3.10 N ATOM 71 CA GLY A 6 -7.524 -0.293 4.634 1.00 2.68 C ATOM 72 C GLY A 6 -7.401 -0.338 3.133 1.00 2.10 C ATOM 73 O GLY A 6 -7.759 0.614 2.448 1.00 2.37 O ATOM 0 H GLY A 6 -8.684 1.431 4.826 1.00 3.10 H new ATOM 0 HA2 GLY A 6 -6.638 0.178 5.060 1.00 2.68 H new ATOM 0 HA3 GLY A 6 -7.566 -1.308 5.028 1.00 2.68 H new ATOM 77 N CYS A 7 -6.892 -1.432 2.618 1.00 1.51 N ATOM 78 CA CYS A 7 -6.810 -1.611 1.182 1.00 1.01 C ATOM 79 C CYS A 7 -7.089 -3.070 0.852 1.00 0.75 C ATOM 80 O CYS A 7 -7.493 -3.837 1.731 1.00 0.87 O ATOM 81 CB CYS A 7 -5.435 -1.188 0.645 1.00 0.65 C ATOM 82 SG CYS A 7 -5.488 -0.577 -1.071 1.00 1.05 S ATOM 0 H CYS A 7 -6.529 -2.211 3.167 1.00 1.51 H new ATOM 0 HA CYS A 7 -7.554 -0.976 0.701 1.00 1.01 H new ATOM 0 HB2 CYS A 7 -5.025 -0.409 1.288 1.00 0.65 H new ATOM 0 HB3 CYS A 7 -4.754 -2.037 0.700 1.00 0.65 H new ATOM 87 N VAL A 8 -6.881 -3.448 -0.406 1.00 0.63 N ATOM 88 CA VAL A 8 -7.072 -4.827 -0.835 1.00 0.60 C ATOM 89 C VAL A 8 -6.144 -5.747 -0.038 1.00 0.39 C ATOM 90 O VAL A 8 -5.085 -5.310 0.422 1.00 0.36 O ATOM 91 CB VAL A 8 -6.802 -4.977 -2.353 1.00 0.85 C ATOM 92 CG1 VAL A 8 -7.178 -6.364 -2.837 1.00 1.46 C ATOM 93 CG2 VAL A 8 -7.561 -3.917 -3.137 1.00 1.26 C ATOM 0 H VAL A 8 -6.579 -2.815 -1.147 1.00 0.63 H new ATOM 0 HA VAL A 8 -8.108 -5.110 -0.648 1.00 0.60 H new ATOM 0 HB VAL A 8 -5.734 -4.837 -2.522 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -6.979 -6.443 -3.906 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -6.588 -7.108 -2.302 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -8.238 -6.539 -2.652 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -7.359 -4.038 -4.201 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -8.630 -4.026 -2.956 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -7.238 -2.927 -2.817 1.00 1.26 H new ATOM 103 N ALA A 9 -6.556 -6.995 0.153 1.00 0.42 N ATOM 104 CA ALA A 9 -5.772 -7.958 0.918 1.00 0.42 C ATOM 105 C ALA A 9 -4.358 -8.073 0.365 1.00 0.38 C ATOM 106 O ALA A 9 -4.159 -8.477 -0.782 1.00 0.84 O ATOM 107 CB ALA A 9 -6.463 -9.311 0.913 1.00 0.66 C ATOM 0 H ALA A 9 -7.433 -7.365 -0.213 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.698 -7.605 1.947 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -5.871 -10.024 1.486 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -7.452 -9.216 1.362 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -6.563 -9.665 -0.113 1.00 0.66 H new ATOM 113 N GLY A 10 -3.383 -7.708 1.184 1.00 0.32 N ATOM 114 CA GLY A 10 -2.002 -7.752 0.764 1.00 0.28 C ATOM 115 C GLY A 10 -1.469 -6.394 0.348 1.00 0.22 C ATOM 116 O GLY A 10 -0.447 -6.308 -0.335 1.00 0.32 O ATOM 0 H GLY A 10 -3.528 -7.380 2.139 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.392 -8.142 1.578 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -1.903 -8.447 -0.070 1.00 0.28 H new ATOM 120 N TYR A 11 -2.157 -5.329 0.744 1.00 0.14 N ATOM 121 CA TYR A 11 -1.714 -3.980 0.422 1.00 0.14 C ATOM 122 C TYR A 11 -1.461 -3.132 1.655 1.00 0.21 C ATOM 123 O TYR A 11 -2.358 -2.894 2.464 1.00 0.35 O ATOM 124 CB TYR A 11 -2.713 -3.302 -0.504 1.00 0.20 C ATOM 125 CG TYR A 11 -2.668 -3.868 -1.900 1.00 0.22 C ATOM 126 CD1 TYR A 11 -3.424 -4.976 -2.253 1.00 0.38 C ATOM 127 CD2 TYR A 11 -1.845 -3.308 -2.858 1.00 0.22 C ATOM 128 CE1 TYR A 11 -3.362 -5.508 -3.525 1.00 0.47 C ATOM 129 CE2 TYR A 11 -1.775 -3.827 -4.134 1.00 0.28 C ATOM 130 CZ TYR A 11 -2.537 -4.928 -4.464 1.00 0.38 C ATOM 131 OH TYR A 11 -2.461 -5.455 -5.735 1.00 0.49 O ATOM 0 H TYR A 11 -3.020 -5.374 1.286 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.757 -4.074 -0.090 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.718 -3.418 -0.099 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.505 -2.233 -0.540 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -4.073 -5.431 -1.519 1.00 0.38 H new ATOM 0 HD2 TYR A 11 -1.245 -2.447 -2.603 1.00 0.22 H new ATOM 0 HE1 TYR A 11 -3.956 -6.373 -3.783 1.00 0.47 H new ATOM 0 HE2 TYR A 11 -1.127 -3.374 -4.870 1.00 0.28 H new ATOM 0 HH TYR A 11 -1.834 -4.926 -6.272 1.00 0.49 H new ATOM 141 N MET A 12 -0.217 -2.687 1.779 1.00 0.28 N ATOM 142 CA MET A 12 0.166 -1.707 2.777 1.00 0.40 C ATOM 143 C MET A 12 -0.127 -0.329 2.230 1.00 0.34 C ATOM 144 O MET A 12 -0.459 -0.179 1.048 1.00 0.41 O ATOM 145 CB MET A 12 1.657 -1.801 3.119 1.00 0.57 C ATOM 146 CG MET A 12 2.046 -3.018 3.935 1.00 1.09 C ATOM 147 SD MET A 12 1.180 -3.109 5.513 1.00 2.12 S ATOM 148 CE MET A 12 1.949 -4.562 6.226 1.00 2.36 C ATOM 0 H MET A 12 0.553 -2.998 1.187 1.00 0.28 H new ATOM 0 HA MET A 12 -0.401 -1.899 3.688 1.00 0.40 H new ATOM 0 HB2 MET A 12 2.229 -1.805 2.191 1.00 0.57 H new ATOM 0 HB3 MET A 12 1.947 -0.905 3.668 1.00 0.57 H new ATOM 0 HG2 MET A 12 1.836 -3.919 3.358 1.00 1.09 H new ATOM 0 HG3 MET A 12 3.121 -2.999 4.116 1.00 1.09 H new ATOM 0 HE1 MET A 12 1.239 -5.065 6.882 1.00 2.36 H new ATOM 0 HE2 MET A 12 2.251 -5.242 5.429 1.00 2.36 H new ATOM 0 HE3 MET A 12 2.826 -4.264 6.801 1.00 2.36 H new ATOM 158 N ARG A 13 0.007 0.677 3.068 1.00 0.39 N ATOM 159 CA ARG A 13 -0.276 2.034 2.650 1.00 0.33 C ATOM 160 C ARG A 13 0.619 3.029 3.353 1.00 0.26 C ATOM 161 O ARG A 13 1.035 2.821 4.494 1.00 0.34 O ATOM 162 CB ARG A 13 -1.740 2.366 2.910 1.00 0.41 C ATOM 163 CG ARG A 13 -2.690 1.763 1.888 1.00 0.56 C ATOM 164 CD ARG A 13 -4.132 1.866 2.330 1.00 0.78 C ATOM 165 NE ARG A 13 -4.456 3.222 2.791 1.00 1.46 N ATOM 166 CZ ARG A 13 -5.674 3.770 2.771 1.00 2.35 C ATOM 167 NH1 ARG A 13 -6.716 3.098 2.305 1.00 2.82 N ATOM 168 NH2 ARG A 13 -5.849 5.006 3.215 1.00 3.00 N ATOM 0 H ARG A 13 0.308 0.582 4.038 1.00 0.39 H new ATOM 0 HA ARG A 13 -0.075 2.105 1.581 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -2.014 2.010 3.903 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -1.863 3.449 2.914 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -2.566 2.272 0.932 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -2.433 0.716 1.727 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -4.788 1.595 1.503 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -4.320 1.153 3.133 1.00 0.78 H new ATOM 0 HE ARG A 13 -3.691 3.790 3.155 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -6.595 2.148 1.955 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -7.640 3.531 2.297 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -5.054 5.537 3.571 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -6.778 5.426 3.201 1.00 3.00 H new ATOM 182 N THR A 14 0.924 4.099 2.648 1.00 0.20 N ATOM 183 CA THR A 14 1.711 5.179 3.199 1.00 0.24 C ATOM 184 C THR A 14 0.794 6.250 3.797 1.00 0.20 C ATOM 185 O THR A 14 -0.427 6.213 3.581 1.00 0.20 O ATOM 186 CB THR A 14 2.601 5.791 2.105 1.00 0.34 C ATOM 187 OG1 THR A 14 1.784 6.303 1.044 1.00 0.39 O ATOM 188 CG2 THR A 14 3.573 4.751 1.552 1.00 0.50 C ATOM 0 H THR A 14 0.634 4.243 1.681 1.00 0.20 H new ATOM 0 HA THR A 14 2.347 4.784 3.991 1.00 0.24 H new ATOM 0 HB THR A 14 3.178 6.604 2.545 1.00 0.34 H new ATOM 0 HG1 THR A 14 1.887 7.276 0.992 1.00 0.39 H new ATOM 0 HG21 THR A 14 4.192 5.206 0.779 1.00 0.50 H new ATOM 0 HG22 THR A 14 4.209 4.383 2.357 1.00 0.50 H new ATOM 0 HG23 THR A 14 3.012 3.920 1.124 1.00 0.50 H new ATOM 196 N PRO A 15 1.351 7.216 4.555 1.00 0.30 N ATOM 197 CA PRO A 15 0.563 8.297 5.171 1.00 0.35 C ATOM 198 C PRO A 15 -0.193 9.141 4.140 1.00 0.32 C ATOM 199 O PRO A 15 -1.178 9.809 4.464 1.00 0.44 O ATOM 200 CB PRO A 15 1.611 9.157 5.887 1.00 0.50 C ATOM 201 CG PRO A 15 2.792 8.269 6.065 1.00 0.79 C ATOM 202 CD PRO A 15 2.784 7.318 4.903 1.00 0.44 C ATOM 0 HA PRO A 15 -0.205 7.897 5.832 1.00 0.35 H new ATOM 0 HB2 PRO A 15 1.866 10.038 5.298 1.00 0.50 H new ATOM 0 HB3 PRO A 15 1.238 9.513 6.847 1.00 0.50 H new ATOM 0 HG2 PRO A 15 3.715 8.849 6.086 1.00 0.79 H new ATOM 0 HG3 PRO A 15 2.733 7.729 7.010 1.00 0.79 H new ATOM 0 HD2 PRO A 15 3.374 7.697 4.069 1.00 0.44 H new ATOM 0 HD3 PRO A 15 3.202 6.348 5.174 1.00 0.44 H new ATOM 210 N ASP A 16 0.271 9.103 2.898 1.00 0.30 N ATOM 211 CA ASP A 16 -0.354 9.866 1.821 1.00 0.39 C ATOM 212 C ASP A 16 -1.587 9.137 1.311 1.00 0.38 C ATOM 213 O ASP A 16 -2.484 9.746 0.728 1.00 0.58 O ATOM 214 CB ASP A 16 0.619 10.087 0.662 1.00 0.55 C ATOM 215 CG ASP A 16 2.060 9.840 1.050 1.00 1.26 C ATOM 216 OD1 ASP A 16 2.696 10.741 1.629 1.00 1.82 O ATOM 217 OD2 ASP A 16 2.561 8.729 0.785 1.00 1.95 O ATOM 0 H ASP A 16 1.079 8.552 2.609 1.00 0.30 H new ATOM 0 HA ASP A 16 -0.641 10.837 2.224 1.00 0.39 H new ATOM 0 HB2 ASP A 16 0.351 9.426 -0.162 1.00 0.55 H new ATOM 0 HB3 ASP A 16 0.516 11.109 0.297 1.00 0.55 H new ATOM 222 N GLY A 17 -1.629 7.831 1.537 1.00 0.28 N ATOM 223 CA GLY A 17 -2.759 7.042 1.089 1.00 0.35 C ATOM 224 C GLY A 17 -2.439 6.199 -0.127 1.00 0.27 C ATOM 225 O GLY A 17 -3.327 5.851 -0.901 1.00 0.38 O ATOM 0 H GLY A 17 -0.902 7.305 2.022 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -3.087 6.392 1.900 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.591 7.706 0.856 1.00 0.35 H new ATOM 229 N ARG A 18 -1.165 5.877 -0.299 1.00 0.20 N ATOM 230 CA ARG A 18 -0.736 5.055 -1.426 1.00 0.23 C ATOM 231 C ARG A 18 -0.835 3.575 -1.082 1.00 0.24 C ATOM 232 O ARG A 18 -0.220 3.119 -0.112 1.00 0.33 O ATOM 233 CB ARG A 18 0.705 5.393 -1.821 1.00 0.37 C ATOM 234 CG ARG A 18 0.886 6.815 -2.317 1.00 0.93 C ATOM 235 CD ARG A 18 2.357 7.204 -2.394 1.00 1.57 C ATOM 236 NE ARG A 18 3.133 6.352 -3.306 1.00 2.09 N ATOM 237 CZ ARG A 18 4.442 6.501 -3.528 1.00 3.01 C ATOM 238 NH1 ARG A 18 5.129 7.428 -2.873 1.00 3.52 N ATOM 239 NH2 ARG A 18 5.066 5.714 -4.394 1.00 3.79 N ATOM 0 H ARG A 18 -0.412 6.170 0.323 1.00 0.20 H new ATOM 0 HA ARG A 18 -1.396 5.269 -2.266 1.00 0.23 H new ATOM 0 HB2 ARG A 18 1.355 5.233 -0.961 1.00 0.37 H new ATOM 0 HB3 ARG A 18 1.030 4.702 -2.599 1.00 0.37 H new ATOM 0 HG2 ARG A 18 0.431 6.917 -3.302 1.00 0.93 H new ATOM 0 HG3 ARG A 18 0.363 7.502 -1.651 1.00 0.93 H new ATOM 0 HD2 ARG A 18 2.436 8.241 -2.720 1.00 1.57 H new ATOM 0 HD3 ARG A 18 2.793 7.150 -1.397 1.00 1.57 H new ATOM 0 HE ARG A 18 2.644 5.604 -3.798 1.00 2.09 H new ATOM 0 HH11 ARG A 18 4.658 8.030 -2.197 1.00 3.52 H new ATOM 0 HH12 ARG A 18 6.128 7.539 -3.045 1.00 3.52 H new ATOM 0 HH21 ARG A 18 4.546 4.992 -4.893 1.00 3.79 H new ATOM 0 HH22 ARG A 18 6.065 5.831 -4.561 1.00 3.79 H new ATOM 253 N CYS A 19 -1.615 2.836 -1.866 1.00 0.31 N ATOM 254 CA CYS A 19 -1.704 1.385 -1.718 1.00 0.36 C ATOM 255 C CYS A 19 -0.629 0.707 -2.546 1.00 0.36 C ATOM 256 O CYS A 19 -0.395 1.066 -3.706 1.00 0.58 O ATOM 257 CB CYS A 19 -3.070 0.835 -2.151 1.00 0.50 C ATOM 258 SG CYS A 19 -4.448 1.167 -1.006 1.00 0.70 S ATOM 0 H CYS A 19 -2.196 3.218 -2.612 1.00 0.31 H new ATOM 0 HA CYS A 19 -1.567 1.171 -0.658 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -3.320 1.257 -3.125 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -2.983 -0.243 -2.284 1.00 0.50 H new ATOM 263 N LYS A 20 0.031 -0.261 -1.941 1.00 0.32 N ATOM 264 CA LYS A 20 1.010 -1.077 -2.638 1.00 0.37 C ATOM 265 C LYS A 20 1.228 -2.366 -1.852 1.00 0.28 C ATOM 266 O LYS A 20 0.855 -2.421 -0.686 1.00 0.33 O ATOM 267 CB LYS A 20 2.318 -0.293 -2.819 1.00 0.57 C ATOM 268 CG LYS A 20 2.936 0.219 -1.525 1.00 0.95 C ATOM 269 CD LYS A 20 4.108 -0.641 -1.100 1.00 1.22 C ATOM 270 CE LYS A 20 4.778 -0.077 0.137 1.00 1.60 C ATOM 271 NZ LYS A 20 6.033 -0.797 0.451 1.00 2.50 N ATOM 0 H LYS A 20 -0.094 -0.504 -0.958 1.00 0.32 H new ATOM 0 HA LYS A 20 0.646 -1.335 -3.633 1.00 0.37 H new ATOM 0 HB2 LYS A 20 3.042 -0.932 -3.324 1.00 0.57 H new ATOM 0 HB3 LYS A 20 2.129 0.556 -3.476 1.00 0.57 H new ATOM 0 HG2 LYS A 20 3.267 1.249 -1.660 1.00 0.95 H new ATOM 0 HG3 LYS A 20 2.183 0.227 -0.737 1.00 0.95 H new ATOM 0 HD2 LYS A 20 3.765 -1.656 -0.901 1.00 1.22 H new ATOM 0 HD3 LYS A 20 4.831 -0.703 -1.913 1.00 1.22 H new ATOM 0 HE2 LYS A 20 4.993 0.981 -0.015 1.00 1.60 H new ATOM 0 HE3 LYS A 20 4.096 -0.146 0.985 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 6.590 -0.242 1.132 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 5.807 -1.725 0.863 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 6.584 -0.930 -0.421 1.00 2.50 H new ATOM 285 N PRO A 21 1.767 -3.422 -2.499 1.00 0.28 N ATOM 286 CA PRO A 21 2.084 -4.699 -1.862 1.00 0.33 C ATOM 287 C PRO A 21 2.552 -4.551 -0.416 1.00 0.37 C ATOM 288 O PRO A 21 3.192 -3.562 -0.058 1.00 0.50 O ATOM 289 CB PRO A 21 3.234 -5.240 -2.718 1.00 0.54 C ATOM 290 CG PRO A 21 3.220 -4.458 -4.000 1.00 0.60 C ATOM 291 CD PRO A 21 2.080 -3.476 -3.927 1.00 0.37 C ATOM 0 HA PRO A 21 1.207 -5.344 -1.812 1.00 0.33 H new ATOM 0 HB2 PRO A 21 4.188 -5.123 -2.204 1.00 0.54 H new ATOM 0 HB3 PRO A 21 3.105 -6.305 -2.912 1.00 0.54 H new ATOM 0 HG2 PRO A 21 4.166 -3.935 -4.139 1.00 0.60 H new ATOM 0 HG3 PRO A 21 3.096 -5.125 -4.853 1.00 0.60 H new ATOM 0 HD2 PRO A 21 2.368 -2.498 -4.312 1.00 0.37 H new ATOM 0 HD3 PRO A 21 1.224 -3.810 -4.513 1.00 0.37 H new ATOM 299 N THR A 22 2.213 -5.535 0.407 1.00 0.39 N ATOM 300 CA THR A 22 2.665 -5.575 1.789 1.00 0.50 C ATOM 301 C THR A 22 4.192 -5.589 1.864 1.00 0.71 C ATOM 302 O THR A 22 4.788 -5.093 2.822 1.00 0.94 O ATOM 303 CB THR A 22 2.098 -6.811 2.506 1.00 0.59 C ATOM 304 OG1 THR A 22 2.079 -7.929 1.609 1.00 1.00 O ATOM 305 CG2 THR A 22 0.693 -6.541 3.020 1.00 0.67 C ATOM 0 H THR A 22 1.622 -6.321 0.137 1.00 0.39 H new ATOM 0 HA THR A 22 2.300 -4.676 2.286 1.00 0.50 H new ATOM 0 HB THR A 22 2.740 -7.039 3.357 1.00 0.59 H new ATOM 0 HG1 THR A 22 1.718 -8.714 2.072 1.00 1.00 H new ATOM 0 HG21 THR A 22 0.313 -7.430 3.524 1.00 0.67 H new ATOM 0 HG22 THR A 22 0.716 -5.708 3.723 1.00 0.67 H new ATOM 0 HG23 THR A 22 0.041 -6.291 2.183 1.00 0.67 H new ATOM 313 N PHE A 23 4.810 -6.164 0.844 1.00 0.82 N ATOM 314 CA PHE A 23 6.254 -6.125 0.692 1.00 1.08 C ATOM 315 C PHE A 23 6.644 -4.891 -0.119 1.00 1.23 C ATOM 316 O PHE A 23 5.909 -3.901 -0.150 1.00 1.35 O ATOM 317 CB PHE A 23 6.752 -7.418 0.019 1.00 1.26 C ATOM 318 CG PHE A 23 5.978 -7.811 -1.213 1.00 1.18 C ATOM 319 CD1 PHE A 23 6.335 -7.333 -2.466 1.00 1.32 C ATOM 320 CD2 PHE A 23 4.896 -8.669 -1.115 1.00 1.11 C ATOM 321 CE1 PHE A 23 5.623 -7.697 -3.591 1.00 1.30 C ATOM 322 CE2 PHE A 23 4.181 -9.036 -2.237 1.00 1.14 C ATOM 323 CZ PHE A 23 4.548 -8.553 -3.477 1.00 1.17 C ATOM 0 H PHE A 23 4.326 -6.669 0.101 1.00 0.82 H new ATOM 0 HA PHE A 23 6.726 -6.059 1.672 1.00 1.08 H new ATOM 0 HB2 PHE A 23 7.801 -7.294 -0.249 1.00 1.26 H new ATOM 0 HB3 PHE A 23 6.702 -8.233 0.741 1.00 1.26 H new ATOM 0 HD1 PHE A 23 7.180 -6.668 -2.562 1.00 1.32 H new ATOM 0 HD2 PHE A 23 4.608 -9.056 -0.149 1.00 1.11 H new ATOM 0 HE1 PHE A 23 5.907 -7.312 -4.559 1.00 1.30 H new ATOM 0 HE2 PHE A 23 3.335 -9.701 -2.145 1.00 1.14 H new ATOM 0 HZ PHE A 23 3.994 -8.845 -4.357 1.00 1.17 H new ATOM 333 N TYR A 24 7.792 -4.934 -0.761 1.00 1.41 N ATOM 334 CA TYR A 24 8.216 -3.828 -1.601 1.00 1.67 C ATOM 335 C TYR A 24 7.508 -3.892 -2.953 1.00 1.95 C ATOM 336 O TYR A 24 7.530 -4.916 -3.633 1.00 2.08 O ATOM 337 CB TYR A 24 9.743 -3.819 -1.768 1.00 1.59 C ATOM 338 CG TYR A 24 10.318 -4.948 -2.604 1.00 1.84 C ATOM 339 CD1 TYR A 24 9.925 -6.270 -2.413 1.00 2.57 C ATOM 340 CD2 TYR A 24 11.270 -4.680 -3.581 1.00 2.15 C ATOM 341 CE1 TYR A 24 10.459 -7.287 -3.182 1.00 3.34 C ATOM 342 CE2 TYR A 24 11.811 -5.691 -4.348 1.00 2.86 C ATOM 343 CZ TYR A 24 11.407 -6.992 -4.142 1.00 3.41 C ATOM 344 OH TYR A 24 11.951 -8.004 -4.900 1.00 4.32 O ATOM 0 H TYR A 24 8.446 -5.716 -0.720 1.00 1.41 H new ATOM 0 HA TYR A 24 7.937 -2.894 -1.114 1.00 1.67 H new ATOM 0 HB2 TYR A 24 10.036 -2.871 -2.220 1.00 1.59 H new ATOM 0 HB3 TYR A 24 10.199 -3.855 -0.779 1.00 1.59 H new ATOM 0 HD1 TYR A 24 9.193 -6.504 -1.654 1.00 2.57 H new ATOM 0 HD2 TYR A 24 11.592 -3.662 -3.742 1.00 2.15 H new ATOM 0 HE1 TYR A 24 10.137 -8.307 -3.033 1.00 3.34 H new ATOM 0 HE2 TYR A 24 12.547 -5.464 -5.105 1.00 2.86 H new ATOM 0 HH TYR A 24 12.601 -7.628 -5.530 1.00 4.32 H new ATOM 354 N GLN A 25 6.860 -2.798 -3.324 1.00 2.68 N ATOM 355 CA GLN A 25 6.121 -2.732 -4.580 1.00 3.26 C ATOM 356 C GLN A 25 7.089 -2.884 -5.744 1.00 3.08 C ATOM 357 O GLN A 25 7.025 -3.845 -6.509 1.00 3.65 O ATOM 358 CB GLN A 25 5.358 -1.401 -4.649 1.00 4.39 C ATOM 359 CG GLN A 25 4.395 -1.262 -5.823 1.00 5.10 C ATOM 360 CD GLN A 25 5.041 -0.693 -7.070 1.00 6.13 C ATOM 361 OE1 GLN A 25 5.482 -1.425 -7.950 1.00 6.65 O ATOM 362 NE2 GLN A 25 5.104 0.625 -7.141 1.00 6.72 N ATOM 0 H GLN A 25 6.830 -1.940 -2.773 1.00 2.68 H new ATOM 0 HA GLN A 25 5.395 -3.543 -4.637 1.00 3.26 H new ATOM 0 HB2 GLN A 25 4.797 -1.274 -3.723 1.00 4.39 H new ATOM 0 HB3 GLN A 25 6.082 -0.588 -4.696 1.00 4.39 H new ATOM 0 HG2 GLN A 25 3.974 -2.240 -6.055 1.00 5.10 H new ATOM 0 HG3 GLN A 25 3.565 -0.620 -5.528 1.00 5.10 H new ATOM 0 HE21 GLN A 25 4.724 1.195 -6.385 1.00 6.72 H new ATOM 0 HE22 GLN A 25 5.532 1.072 -7.951 1.00 6.72 H new ATOM 371 N LEU A 26 7.986 -1.925 -5.850 1.00 2.72 N ATOM 372 CA LEU A 26 9.076 -1.971 -6.806 1.00 2.83 C ATOM 373 C LEU A 26 10.121 -0.987 -6.329 1.00 3.33 C ATOM 374 O LEU A 26 11.279 -1.329 -6.107 1.00 3.57 O ATOM 375 CB LEU A 26 8.583 -1.609 -8.213 1.00 2.98 C ATOM 376 CG LEU A 26 9.439 -2.126 -9.380 1.00 3.33 C ATOM 377 CD1 LEU A 26 8.679 -1.979 -10.691 1.00 3.90 C ATOM 378 CD2 LEU A 26 10.770 -1.386 -9.464 1.00 3.89 C ATOM 0 H LEU A 26 7.980 -1.085 -5.271 1.00 2.72 H new ATOM 0 HA LEU A 26 9.494 -2.976 -6.869 1.00 2.83 H new ATOM 0 HB2 LEU A 26 7.571 -1.995 -8.332 1.00 2.98 H new ATOM 0 HB3 LEU A 26 8.521 -0.523 -8.287 1.00 2.98 H new ATOM 0 HG LEU A 26 9.650 -3.180 -9.200 1.00 3.33 H new ATOM 0 HD11 LEU A 26 9.294 -2.348 -11.512 1.00 3.90 H new ATOM 0 HD12 LEU A 26 7.755 -2.555 -10.643 1.00 3.90 H new ATOM 0 HD13 LEU A 26 8.443 -0.928 -10.859 1.00 3.90 H new ATOM 0 HD21 LEU A 26 11.351 -1.776 -10.300 1.00 3.89 H new ATOM 0 HD22 LEU A 26 10.586 -0.322 -9.615 1.00 3.89 H new ATOM 0 HD23 LEU A 26 11.326 -1.530 -8.537 1.00 3.89 H new ATOM 390 N ILE A 27 9.674 0.244 -6.154 1.00 3.98 N ATOM 391 CA ILE A 27 10.461 1.267 -5.496 1.00 4.73 C ATOM 392 C ILE A 27 10.115 1.289 -4.008 1.00 4.88 C ATOM 393 O ILE A 27 9.720 2.314 -3.459 1.00 5.15 O ATOM 394 CB ILE A 27 10.230 2.658 -6.126 1.00 5.72 C ATOM 395 CG1 ILE A 27 8.733 2.948 -6.272 1.00 5.95 C ATOM 396 CG2 ILE A 27 10.926 2.739 -7.475 1.00 6.48 C ATOM 397 CD1 ILE A 27 8.429 4.303 -6.878 1.00 6.81 C ATOM 0 H ILE A 27 8.755 0.561 -6.465 1.00 3.98 H new ATOM 0 HA ILE A 27 11.516 1.027 -5.624 1.00 4.73 H new ATOM 0 HB ILE A 27 10.655 3.414 -5.466 1.00 5.72 H new ATOM 0 HG12 ILE A 27 8.281 2.174 -6.892 1.00 5.95 H new ATOM 0 HG13 ILE A 27 8.263 2.886 -5.291 1.00 5.95 H new ATOM 0 HG21 ILE A 27 10.758 3.723 -7.913 1.00 6.48 H new ATOM 0 HG22 ILE A 27 11.996 2.578 -7.343 1.00 6.48 H new ATOM 0 HG23 ILE A 27 10.524 1.974 -8.139 1.00 6.48 H new ATOM 0 HD11 ILE A 27 7.349 4.436 -6.949 1.00 6.81 H new ATOM 0 HD12 ILE A 27 8.850 5.086 -6.248 1.00 6.81 H new ATOM 0 HD13 ILE A 27 8.869 4.363 -7.874 1.00 6.81 H new ATOM 409 N THR A 28 10.269 0.116 -3.384 1.00 5.10 N ATOM 410 CA THR A 28 9.960 -0.116 -1.972 1.00 5.52 C ATOM 411 C THR A 28 8.512 0.241 -1.624 1.00 5.88 C ATOM 412 O THR A 28 8.271 1.356 -1.127 1.00 6.04 O ATOM 413 CB THR A 28 10.941 0.614 -1.011 1.00 6.36 C ATOM 414 OG1 THR A 28 10.951 2.028 -1.248 1.00 6.83 O ATOM 415 CG2 THR A 28 12.352 0.071 -1.167 1.00 6.76 C ATOM 416 OXT THR A 28 7.624 -0.623 -1.825 1.00 6.36 O ATOM 0 H THR A 28 10.620 -0.716 -3.859 1.00 5.10 H new ATOM 0 HA THR A 28 10.089 -1.188 -1.823 1.00 5.52 H new ATOM 0 HB THR A 28 10.592 0.431 0.005 1.00 6.36 H new ATOM 0 HG1 THR A 28 10.197 2.268 -1.826 1.00 6.83 H new ATOM 0 HG21 THR A 28 13.021 0.596 -0.485 1.00 6.76 H new ATOM 0 HG22 THR A 28 12.360 -0.994 -0.935 1.00 6.76 H new ATOM 0 HG23 THR A 28 12.688 0.221 -2.193 1.00 6.76 H new TER 424 THR A 28