USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 225 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -2.47 K(o=-2.5,f=-0.32) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.11 X(o=-0.11,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.522 0.791 0.213 1.00 45.42 N ATOM 2 CA GLY A 1 2.258 0.762 -1.038 1.00 22.52 C ATOM 3 C GLY A 1 2.985 -0.551 -1.251 1.00 64.14 C ATOM 4 O GLY A 1 3.971 -0.840 -0.573 1.00 30.24 O ATOM 0 H1 GLY A 1 1.043 1.708 0.312 1.00 45.42 H new ATOM 0 H2 GLY A 1 0.815 0.028 0.217 1.00 45.42 H new ATOM 0 H3 GLY A 1 2.181 0.657 1.007 1.00 45.42 H new ATOM 0 HA2 GLY A 1 1.569 0.931 -1.866 1.00 22.52 H new ATOM 0 HA3 GLY A 1 2.979 1.580 -1.051 1.00 22.52 H new ATOM 10 N ASP A 2 2.498 -1.349 -2.196 1.00 3.53 N ATOM 11 CA ASP A 2 3.109 -2.638 -2.497 1.00 73.12 C ATOM 12 C ASP A 2 3.143 -2.884 -4.002 1.00 64.23 C ATOM 13 O ASP A 2 4.209 -2.870 -4.618 1.00 74.41 O ATOM 14 CB ASP A 2 2.343 -3.764 -1.801 1.00 74.23 C ATOM 15 CG ASP A 2 2.852 -5.138 -2.191 1.00 54.04 C ATOM 16 OD1 ASP A 2 2.613 -5.554 -3.345 1.00 21.03 O ATOM 17 OD2 ASP A 2 3.489 -5.797 -1.344 1.00 3.42 O1- ATOM 0 H ASP A 2 1.682 -1.125 -2.766 1.00 3.53 H new ATOM 0 HA ASP A 2 4.134 -2.623 -2.126 1.00 73.12 H new ATOM 0 HB2 ASP A 2 2.426 -3.642 -0.721 1.00 74.23 H new ATOM 0 HB3 ASP A 2 1.285 -3.688 -2.050 1.00 74.23 H new ATOM 22 N GLU A 3 1.971 -3.110 -4.587 1.00 62.12 N ATOM 23 CA GLU A 3 1.869 -3.362 -6.020 1.00 10.31 C ATOM 24 C GLU A 3 2.023 -2.066 -6.812 1.00 72.40 C ATOM 25 O GLU A 3 2.388 -2.085 -7.988 1.00 32.04 O ATOM 26 CB GLU A 3 0.527 -4.018 -6.350 1.00 70.25 C ATOM 27 CG GLU A 3 0.284 -5.317 -5.600 1.00 54.13 C ATOM 28 CD GLU A 3 -1.015 -5.988 -6.003 1.00 32.45 C ATOM 29 OE1 GLU A 3 -1.434 -6.936 -5.304 1.00 45.33 O ATOM 30 OE2 GLU A 3 -1.613 -5.567 -7.015 1.00 22.32 O1- ATOM 0 H GLU A 3 1.080 -3.124 -4.091 1.00 62.12 H new ATOM 0 HA GLU A 3 2.675 -4.039 -6.303 1.00 10.31 H new ATOM 0 HB2 GLU A 3 -0.276 -3.319 -6.118 1.00 70.25 H new ATOM 0 HB3 GLU A 3 0.481 -4.213 -7.421 1.00 70.25 H new ATOM 0 HG2 GLU A 3 1.114 -5.999 -5.784 1.00 54.13 H new ATOM 0 HG3 GLU A 3 0.268 -5.116 -4.529 1.00 54.13 H new ATOM 37 N ARG A 4 1.741 -0.944 -6.159 1.00 40.43 N ATOM 38 CA ARG A 4 1.847 0.361 -6.802 1.00 23.23 C ATOM 39 C ARG A 4 3.108 1.090 -6.346 1.00 13.30 C ATOM 40 O ARG A 4 3.366 2.221 -6.758 1.00 2.42 O ATOM 41 CB ARG A 4 0.613 1.209 -6.489 1.00 61.02 C ATOM 42 CG ARG A 4 -0.368 1.307 -7.646 1.00 65.14 C ATOM 43 CD ARG A 4 -1.265 0.082 -7.721 1.00 72.31 C ATOM 44 NE ARG A 4 -2.039 -0.105 -6.497 1.00 74.00 N ATOM 45 CZ ARG A 4 -2.722 -1.210 -6.221 1.00 35.41 C ATOM 46 NH1 ARG A 4 -2.727 -2.222 -7.077 1.00 65.54 N1+ ATOM 47 NH2 ARG A 4 -3.403 -1.305 -5.086 1.00 21.13 N ATOM 0 H ARG A 4 1.438 -0.912 -5.186 1.00 40.43 H new ATOM 0 HA ARG A 4 1.908 0.204 -7.879 1.00 23.23 H new ATOM 0 HB2 ARG A 4 0.101 0.786 -5.625 1.00 61.02 H new ATOM 0 HB3 ARG A 4 0.934 2.213 -6.210 1.00 61.02 H new ATOM 0 HG2 ARG A 4 -0.980 2.201 -7.530 1.00 65.14 H new ATOM 0 HG3 ARG A 4 0.181 1.415 -8.582 1.00 65.14 H new ATOM 0 HD2 ARG A 4 -1.944 0.181 -8.568 1.00 72.31 H new ATOM 0 HD3 ARG A 4 -0.655 -0.803 -7.903 1.00 72.31 H new ATOM 0 HE ARG A 4 -2.056 0.655 -5.817 1.00 74.00 H new ATOM 0 HH11 ARG A 4 -2.205 -2.153 -7.951 1.00 65.54 H new ATOM 0 HH12 ARG A 4 -3.253 -3.069 -6.862 1.00 65.54 H new ATOM 0 HH21 ARG A 4 -3.402 -0.529 -4.424 1.00 21.13 H new ATOM 0 HH22 ARG A 4 -3.927 -2.154 -4.875 1.00 21.13 H new ATOM 61 N PHE A 5 3.888 0.435 -5.493 1.00 44.31 N ATOM 62 CA PHE A 5 5.121 1.021 -4.981 1.00 4.44 C ATOM 63 C PHE A 5 6.329 0.175 -5.371 1.00 24.44 C ATOM 64 O PHE A 5 7.448 0.679 -5.474 1.00 54.33 O ATOM 65 CB PHE A 5 5.051 1.159 -3.458 1.00 42.33 C ATOM 66 CG PHE A 5 4.434 2.450 -3.001 1.00 72.02 C ATOM 67 CD1 PHE A 5 3.174 2.824 -3.440 1.00 1.40 C ATOM 68 CD2 PHE A 5 5.114 3.289 -2.133 1.00 14.10 C ATOM 69 CE1 PHE A 5 2.603 4.011 -3.021 1.00 11.30 C ATOM 70 CE2 PHE A 5 4.547 4.477 -1.710 1.00 63.23 C ATOM 71 CZ PHE A 5 3.291 4.839 -2.156 1.00 1.03 C ATOM 0 H PHE A 5 3.688 -0.502 -5.142 1.00 44.31 H new ATOM 0 HA PHE A 5 5.235 2.010 -5.424 1.00 4.44 H new ATOM 0 HB2 PHE A 5 4.476 0.327 -3.052 1.00 42.33 H new ATOM 0 HB3 PHE A 5 6.058 1.081 -3.047 1.00 42.33 H new ATOM 0 HD1 PHE A 5 2.632 2.181 -4.117 1.00 1.40 H new ATOM 0 HD2 PHE A 5 6.097 3.012 -1.783 1.00 14.10 H new ATOM 0 HE1 PHE A 5 1.620 4.291 -3.370 1.00 11.30 H new ATOM 0 HE2 PHE A 5 5.086 5.121 -1.031 1.00 63.23 H new ATOM 0 HZ PHE A 5 2.848 5.768 -1.829 1.00 1.03 H new ATOM 81 N TYR A 6 6.095 -1.115 -5.585 1.00 24.31 N ATOM 82 CA TYR A 6 7.164 -2.034 -5.960 1.00 11.14 C ATOM 83 C TYR A 6 7.188 -2.255 -7.469 1.00 1.10 C ATOM 84 O TYR A 6 8.186 -2.713 -8.025 1.00 31.15 O ATOM 85 CB TYR A 6 6.990 -3.372 -5.240 1.00 22.33 C ATOM 86 CG TYR A 6 6.944 -3.248 -3.734 1.00 33.15 C ATOM 87 CD1 TYR A 6 7.596 -2.208 -3.082 1.00 70.33 C ATOM 88 CD2 TYR A 6 6.249 -4.171 -2.962 1.00 14.24 C ATOM 89 CE1 TYR A 6 7.557 -2.091 -1.706 1.00 71.13 C ATOM 90 CE2 TYR A 6 6.203 -4.061 -1.585 1.00 51.44 C ATOM 91 CZ TYR A 6 6.859 -3.019 -0.962 1.00 73.34 C ATOM 92 OH TYR A 6 6.817 -2.907 0.408 1.00 12.14 O ATOM 0 H TYR A 6 5.175 -1.548 -5.505 1.00 24.31 H new ATOM 0 HA TYR A 6 8.113 -1.589 -5.661 1.00 11.14 H new ATOM 0 HB2 TYR A 6 6.070 -3.844 -5.585 1.00 22.33 H new ATOM 0 HB3 TYR A 6 7.811 -4.033 -5.517 1.00 22.33 H new ATOM 0 HD1 TYR A 6 8.143 -1.479 -3.661 1.00 70.33 H new ATOM 0 HD2 TYR A 6 5.736 -4.989 -3.446 1.00 14.24 H new ATOM 0 HE1 TYR A 6 8.070 -1.277 -1.216 1.00 71.13 H new ATOM 0 HE2 TYR A 6 5.657 -4.786 -1.000 1.00 51.44 H new ATOM 0 HH TYR A 6 6.283 -3.640 0.780 1.00 12.14 H new ATOM 102 N ALA A 7 6.081 -1.925 -8.126 1.00 43.34 N ATOM 103 CA ALA A 7 5.975 -2.084 -9.571 1.00 73.33 C ATOM 104 C ALA A 7 5.757 -0.740 -10.258 1.00 32.15 C ATOM 105 O ALA A 7 6.069 -0.578 -11.437 1.00 0.44 O ATOM 106 CB ALA A 7 4.845 -3.044 -9.914 1.00 54.54 C ATOM 0 H ALA A 7 5.245 -1.546 -7.681 1.00 43.34 H new ATOM 0 HA ALA A 7 6.914 -2.500 -9.936 1.00 73.33 H new ATOM 0 HB1 ALA A 7 4.777 -3.154 -10.996 1.00 54.54 H new ATOM 0 HB2 ALA A 7 5.044 -4.016 -9.462 1.00 54.54 H new ATOM 0 HB3 ALA A 7 3.904 -2.651 -9.529 1.00 54.54 H new ATOM 112 N GLU A 8 5.219 0.220 -9.512 1.00 33.35 N ATOM 113 CA GLU A 8 4.957 1.549 -10.051 1.00 1.14 C ATOM 114 C GLU A 8 6.009 2.546 -9.573 1.00 52.52 C ATOM 115 O GLU A 8 6.076 3.675 -10.060 1.00 43.54 O ATOM 116 CB GLU A 8 3.563 2.025 -9.639 1.00 15.44 C ATOM 117 CG GLU A 8 2.708 2.488 -10.806 1.00 53.04 C ATOM 118 CD GLU A 8 3.279 3.710 -11.500 1.00 20.42 C ATOM 119 OE1 GLU A 8 3.855 3.553 -12.597 1.00 12.10 O ATOM 120 OE2 GLU A 8 3.151 4.821 -10.946 1.00 12.23 O1- ATOM 0 H GLU A 8 4.956 0.102 -8.533 1.00 33.35 H new ATOM 0 HA GLU A 8 5.005 1.489 -11.138 1.00 1.14 H new ATOM 0 HB2 GLU A 8 3.049 1.214 -9.123 1.00 15.44 H new ATOM 0 HB3 GLU A 8 3.664 2.843 -8.926 1.00 15.44 H new ATOM 0 HG2 GLU A 8 2.614 1.676 -11.527 1.00 53.04 H new ATOM 0 HG3 GLU A 8 1.704 2.714 -10.448 1.00 53.04 H new ATOM 127 N HIS A 9 6.828 2.121 -8.616 1.00 53.43 N ATOM 128 CA HIS A 9 7.876 2.977 -8.072 1.00 24.31 C ATOM 129 C HIS A 9 9.229 2.272 -8.115 1.00 41.34 C ATOM 130 O HIS A 9 10.187 2.706 -7.474 1.00 64.14 O ATOM 131 CB HIS A 9 7.542 3.377 -6.634 1.00 65.44 C ATOM 132 CG HIS A 9 7.759 4.831 -6.352 1.00 3.33 C ATOM 133 ND1 HIS A 9 6.774 5.783 -6.509 1.00 3.55 N ATOM 134 CD2 HIS A 9 8.856 5.495 -5.918 1.00 24.00 C ATOM 135 CE1 HIS A 9 7.257 6.970 -6.185 1.00 53.13 C ATOM 136 NE2 HIS A 9 8.518 6.822 -5.823 1.00 2.51 N ATOM 0 H HIS A 9 6.786 1.190 -8.202 1.00 53.43 H new ATOM 0 HA HIS A 9 7.934 3.875 -8.687 1.00 24.31 H new ATOM 0 HB2 HIS A 9 6.501 3.127 -6.428 1.00 65.44 H new ATOM 0 HB3 HIS A 9 8.153 2.787 -5.950 1.00 65.44 H new ATOM 0 HD2 HIS A 9 9.818 5.061 -5.689 1.00 24.00 H new ATOM 0 HE1 HIS A 9 6.713 7.902 -6.212 1.00 53.13 H new ATOM 0 HE2 HIS A 9 9.140 7.572 -5.522 1.00 2.51 H new ATOM 144 N LEU A 10 9.300 1.184 -8.874 1.00 52.20 N ATOM 145 CA LEU A 10 10.535 0.418 -9.000 1.00 40.42 C ATOM 146 C LEU A 10 10.852 0.134 -10.465 1.00 4.42 C ATOM 147 O LEU A 10 11.998 0.256 -10.897 1.00 4.24 O ATOM 148 CB LEU A 10 10.424 -0.896 -8.226 1.00 65.42 C ATOM 149 CG LEU A 10 11.728 -1.444 -7.644 1.00 31.11 C ATOM 150 CD1 LEU A 10 12.710 -1.780 -8.756 1.00 11.44 C ATOM 151 CD2 LEU A 10 12.340 -0.445 -6.673 1.00 53.30 C ATOM 0 H LEU A 10 8.517 0.812 -9.412 1.00 52.20 H new ATOM 0 HA LEU A 10 11.347 1.012 -8.580 1.00 40.42 H new ATOM 0 HB2 LEU A 10 9.716 -0.755 -7.409 1.00 65.42 H new ATOM 0 HB3 LEU A 10 10.000 -1.650 -8.889 1.00 65.42 H new ATOM 0 HG LEU A 10 11.503 -2.360 -7.098 1.00 31.11 H new ATOM 0 HD11 LEU A 10 13.632 -2.168 -8.322 1.00 11.44 H new ATOM 0 HD12 LEU A 10 12.273 -2.532 -9.413 1.00 11.44 H new ATOM 0 HD13 LEU A 10 12.930 -0.881 -9.331 1.00 11.44 H new ATOM 0 HD21 LEU A 10 13.267 -0.852 -6.269 1.00 53.30 H new ATOM 0 HD22 LEU A 10 12.551 0.488 -7.196 1.00 53.30 H new ATOM 0 HD23 LEU A 10 11.641 -0.255 -5.858 1.00 53.30 H new ATOM 163 N MET A 11 9.829 -0.243 -11.224 1.00 41.34 N ATOM 164 CA MET A 11 9.999 -0.541 -12.642 1.00 21.24 C ATOM 165 C MET A 11 10.315 0.726 -13.430 1.00 73.11 C ATOM 166 O MET A 11 11.362 0.845 -14.066 1.00 2.41 O ATOM 167 CB MET A 11 8.738 -1.203 -13.200 1.00 53.43 C ATOM 168 CG MET A 11 8.986 -2.580 -13.794 1.00 52.44 C ATOM 169 SD MET A 11 10.228 -2.559 -15.101 1.00 51.44 S ATOM 170 CE MET A 11 9.236 -2.047 -16.502 1.00 45.44 C ATOM 0 H MET A 11 8.874 -0.350 -10.882 1.00 41.34 H new ATOM 0 HA MET A 11 10.838 -1.229 -12.745 1.00 21.24 H new ATOM 0 HB2 MET A 11 7.999 -1.288 -12.403 1.00 53.43 H new ATOM 0 HB3 MET A 11 8.308 -0.558 -13.966 1.00 53.43 H new ATOM 0 HG2 MET A 11 9.306 -3.260 -13.004 1.00 52.44 H new ATOM 0 HG3 MET A 11 8.051 -2.973 -14.193 1.00 52.44 H new ATOM 0 HE1 MET A 11 9.865 -1.987 -17.390 1.00 45.44 H new ATOM 0 HE2 MET A 11 8.440 -2.773 -16.669 1.00 45.44 H new ATOM 0 HE3 MET A 11 8.799 -1.069 -16.300 1.00 45.44 H new ATOM 180 N PRO A 12 9.389 1.695 -13.390 1.00 14.34 N ATOM 181 CA PRO A 12 9.546 2.971 -14.095 1.00 23.23 C ATOM 182 C PRO A 12 10.631 3.846 -13.475 1.00 35.41 C ATOM 183 O PRO A 12 10.994 4.886 -14.025 1.00 63.30 O ATOM 184 CB PRO A 12 8.174 3.632 -13.943 1.00 61.12 C ATOM 185 CG PRO A 12 7.599 3.032 -12.707 1.00 20.02 C ATOM 186 CD PRO A 12 8.116 1.621 -12.652 1.00 3.12 C ATOM 0 HA PRO A 12 9.853 2.829 -15.131 1.00 23.23 H new ATOM 0 HB2 PRO A 12 8.264 4.715 -13.853 1.00 61.12 H new ATOM 0 HB3 PRO A 12 7.542 3.436 -14.809 1.00 61.12 H new ATOM 0 HG2 PRO A 12 7.902 3.593 -11.823 1.00 20.02 H new ATOM 0 HG3 PRO A 12 6.509 3.047 -12.736 1.00 20.02 H new ATOM 0 HD2 PRO A 12 8.266 1.288 -11.625 1.00 3.12 H new ATOM 0 HD3 PRO A 12 7.422 0.920 -13.117 1.00 3.12 H new ATOM 194 N THR A 13 11.145 3.418 -12.326 1.00 31.10 N ATOM 195 CA THR A 13 12.188 4.162 -11.631 1.00 54.32 C ATOM 196 C THR A 13 13.563 3.564 -11.901 1.00 63.32 C ATOM 197 O THR A 13 14.496 4.272 -12.282 1.00 41.22 O ATOM 198 CB THR A 13 11.941 4.189 -10.111 1.00 20.41 C ATOM 199 OG1 THR A 13 10.783 4.977 -9.816 1.00 11.30 O ATOM 200 CG2 THR A 13 13.147 4.755 -9.377 1.00 0.11 C ATOM 0 H THR A 13 10.856 2.560 -11.857 1.00 31.10 H new ATOM 0 HA THR A 13 12.157 5.182 -12.014 1.00 54.32 H new ATOM 0 HB THR A 13 11.778 3.165 -9.774 1.00 20.41 H new ATOM 0 HG1 THR A 13 10.632 4.987 -8.848 1.00 11.30 H new ATOM 0 HG21 THR A 13 12.949 4.764 -8.305 1.00 0.11 H new ATOM 0 HG22 THR A 13 14.020 4.135 -9.580 1.00 0.11 H new ATOM 0 HG23 THR A 13 13.337 5.772 -9.720 1.00 0.11 H new ATOM 208 N LEU A 14 13.683 2.256 -11.702 1.00 65.24 N ATOM 209 CA LEU A 14 14.946 1.561 -11.927 1.00 23.34 C ATOM 210 C LEU A 14 15.134 1.237 -13.405 1.00 63.52 C ATOM 211 O LEU A 14 16.260 1.085 -13.878 1.00 63.02 O ATOM 212 CB LEU A 14 14.997 0.274 -11.100 1.00 52.43 C ATOM 213 CG LEU A 14 16.323 -0.020 -10.398 1.00 34.51 C ATOM 214 CD1 LEU A 14 16.316 0.544 -8.986 1.00 34.33 C ATOM 215 CD2 LEU A 14 16.592 -1.518 -10.375 1.00 4.03 C ATOM 0 H LEU A 14 12.922 1.656 -11.385 1.00 65.24 H new ATOM 0 HA LEU A 14 15.756 2.220 -11.613 1.00 23.34 H new ATOM 0 HB2 LEU A 14 14.212 0.319 -10.346 1.00 52.43 H new ATOM 0 HB3 LEU A 14 14.762 -0.565 -11.755 1.00 52.43 H new ATOM 0 HG LEU A 14 17.124 0.465 -10.956 1.00 34.51 H new ATOM 0 HD11 LEU A 14 17.268 0.325 -8.502 1.00 34.33 H new ATOM 0 HD12 LEU A 14 16.169 1.623 -9.026 1.00 34.33 H new ATOM 0 HD13 LEU A 14 15.506 0.089 -8.416 1.00 34.33 H new ATOM 0 HD21 LEU A 14 17.540 -1.710 -9.872 1.00 4.03 H new ATOM 0 HD22 LEU A 14 15.788 -2.024 -9.840 1.00 4.03 H new ATOM 0 HD23 LEU A 14 16.641 -1.895 -11.397 1.00 4.03 H new ATOM 227 N GLN A 15 14.024 1.134 -14.129 1.00 64.10 N ATOM 228 CA GLN A 15 14.068 0.830 -15.554 1.00 71.44 C ATOM 229 C GLN A 15 13.235 1.829 -16.350 1.00 41.30 C ATOM 230 O GLN A 15 12.475 1.450 -17.240 1.00 44.13 O ATOM 231 CB GLN A 15 13.562 -0.591 -15.810 1.00 30.22 C ATOM 232 CG GLN A 15 14.471 -1.671 -15.246 1.00 64.24 C ATOM 233 CD GLN A 15 13.821 -2.455 -14.124 1.00 34.02 C ATOM 234 OE1 GLN A 15 13.892 -3.684 -14.086 1.00 51.25 O ATOM 235 NE2 GLN A 15 13.181 -1.747 -13.200 1.00 40.13 N ATOM 0 H GLN A 15 13.084 1.257 -13.752 1.00 64.10 H new ATOM 0 HA GLN A 15 15.104 0.904 -15.883 1.00 71.44 H new ATOM 0 HB2 GLN A 15 12.569 -0.699 -15.373 1.00 30.22 H new ATOM 0 HB3 GLN A 15 13.455 -0.742 -16.884 1.00 30.22 H new ATOM 0 HG2 GLN A 15 14.754 -2.356 -16.045 1.00 64.24 H new ATOM 0 HG3 GLN A 15 15.389 -1.212 -14.879 1.00 64.24 H new ATOM 0 HE21 GLN A 15 13.147 -0.730 -13.270 1.00 40.13 H new ATOM 0 HE22 GLN A 15 12.724 -2.220 -12.421 1.00 40.13 H new ATOM 244 N GLY A 16 13.383 3.109 -16.022 1.00 43.42 N ATOM 245 CA GLY A 16 12.637 4.144 -16.714 1.00 72.34 C ATOM 246 C GLY A 16 13.168 5.534 -16.426 1.00 31.33 C ATOM 247 O GLY A 16 13.152 6.406 -17.296 1.00 22.43 O ATOM 0 H GLY A 16 14.006 3.448 -15.289 1.00 43.42 H new ATOM 0 HA2 GLY A 16 12.676 3.959 -17.787 1.00 72.34 H new ATOM 0 HA3 GLY A 16 11.589 4.091 -16.419 1.00 72.34 H new ATOM 270 N LEU A 18 16.182 6.111 -15.795 1.00 22.13 N ATOM 271 CA LEU A 18 17.575 6.107 -16.230 1.00 55.21 C ATOM 272 C LEU A 18 17.804 5.055 -17.310 1.00 44.03 C ATOM 273 O LEU A 18 18.923 4.575 -17.496 1.00 0.43 O ATOM 274 CB LEU A 18 18.501 5.845 -15.041 1.00 74.22 C ATOM 275 CG LEU A 18 17.886 5.082 -13.867 1.00 53.30 C ATOM 276 CD1 LEU A 18 17.468 3.685 -14.298 1.00 55.21 C ATOM 277 CD2 LEU A 18 18.865 5.013 -12.705 1.00 23.04 C ATOM 0 HA LEU A 18 17.802 7.087 -16.649 1.00 55.21 H new ATOM 0 HB2 LEU A 18 19.367 5.288 -15.397 1.00 74.22 H new ATOM 0 HB3 LEU A 18 18.868 6.803 -14.673 1.00 74.22 H new ATOM 0 HG LEU A 18 16.997 5.619 -13.536 1.00 53.30 H new ATOM 0 HD11 LEU A 18 17.033 3.157 -13.449 1.00 55.21 H new ATOM 0 HD12 LEU A 18 16.731 3.756 -15.098 1.00 55.21 H new ATOM 0 HD13 LEU A 18 18.340 3.138 -14.656 1.00 55.21 H new ATOM 0 HD21 LEU A 18 18.411 4.467 -11.878 1.00 23.04 H new ATOM 0 HD22 LEU A 18 19.772 4.500 -13.024 1.00 23.04 H new ATOM 0 HD23 LEU A 18 19.114 6.023 -12.379 1.00 23.04 H new ATOM 289 N ASP A 19 16.739 4.702 -18.021 1.00 42.34 N ATOM 290 CA ASP A 19 16.825 3.710 -19.086 1.00 63.14 C ATOM 291 C ASP A 19 17.404 4.325 -20.357 1.00 24.23 C ATOM 292 O ASP A 19 17.269 5.521 -20.614 1.00 53.13 O ATOM 293 CB ASP A 19 15.444 3.119 -19.375 1.00 24.13 C ATOM 294 CG ASP A 19 15.253 1.757 -18.737 1.00 61.34 C ATOM 295 OD1 ASP A 19 16.079 1.382 -17.878 1.00 73.13 O ATOM 296 OD2 ASP A 19 14.277 1.066 -19.097 1.00 22.30 O1- ATOM 0 H ASP A 19 15.806 5.088 -17.879 1.00 42.34 H new ATOM 0 HA ASP A 19 17.490 2.913 -18.753 1.00 63.14 H new ATOM 0 HB2 ASP A 19 14.676 3.800 -19.008 1.00 24.13 H new ATOM 0 HB3 ASP A 19 15.306 3.035 -20.453 1.00 24.13 H new ATOM 301 N PRO A 20 18.067 3.489 -21.170 1.00 40.22 N ATOM 302 CA PRO A 20 18.681 3.929 -22.427 1.00 32.42 C ATOM 303 C PRO A 20 17.643 4.291 -23.483 1.00 73.34 C ATOM 304 O PRO A 20 17.984 4.785 -24.557 1.00 61.45 O ATOM 305 CB PRO A 20 19.492 2.709 -22.871 1.00 25.04 C ATOM 306 CG PRO A 20 18.809 1.548 -22.236 1.00 31.44 C ATOM 307 CD PRO A 20 18.268 2.051 -20.926 1.00 74.11 C ATOM 0 HA PRO A 20 19.279 4.831 -22.295 1.00 32.42 H new ATOM 0 HB2 PRO A 20 19.504 2.616 -23.957 1.00 25.04 H new ATOM 0 HB3 PRO A 20 20.530 2.784 -22.546 1.00 25.04 H new ATOM 0 HG2 PRO A 20 18.007 1.172 -22.871 1.00 31.44 H new ATOM 0 HG3 PRO A 20 19.505 0.724 -22.080 1.00 31.44 H new ATOM 0 HD2 PRO A 20 17.335 1.554 -20.659 1.00 74.11 H new ATOM 0 HD3 PRO A 20 18.967 1.876 -20.109 1.00 74.11 H new ATOM 315 N GLU A 21 16.375 4.042 -23.171 1.00 12.14 N ATOM 316 CA GLU A 21 15.288 4.344 -24.094 1.00 75.12 C ATOM 317 C GLU A 21 14.218 5.195 -23.416 1.00 32.02 C ATOM 318 O GLU A 21 13.594 6.047 -24.048 1.00 73.34 O ATOM 319 CB GLU A 21 14.665 3.050 -24.624 1.00 43.55 C ATOM 320 CG GLU A 21 13.148 3.028 -24.545 1.00 22.54 C ATOM 321 CD GLU A 21 12.544 1.840 -25.268 1.00 72.12 C ATOM 322 OE1 GLU A 21 13.247 0.819 -25.421 1.00 73.13 O ATOM 323 OE2 GLU A 21 11.369 1.931 -25.681 1.00 41.24 O1- ATOM 0 H GLU A 21 16.076 3.632 -22.286 1.00 12.14 H new ATOM 0 HA GLU A 21 15.702 4.909 -24.929 1.00 75.12 H new ATOM 0 HB2 GLU A 21 14.968 2.909 -25.661 1.00 43.55 H new ATOM 0 HB3 GLU A 21 15.062 2.207 -24.058 1.00 43.55 H new ATOM 0 HG2 GLU A 21 12.843 3.006 -23.499 1.00 22.54 H new ATOM 0 HG3 GLU A 21 12.752 3.949 -24.973 1.00 22.54 H new ATOM 330 N SER A 22 14.012 4.957 -22.124 1.00 52.24 N ATOM 331 CA SER A 22 13.015 5.698 -21.360 1.00 73.24 C ATOM 332 C SER A 22 13.591 7.013 -20.846 1.00 43.44 C ATOM 333 O SER A 22 12.943 8.057 -20.915 1.00 34.10 O ATOM 334 CB SER A 22 12.512 4.855 -20.187 1.00 14.23 C ATOM 335 OG SER A 22 11.139 4.537 -20.338 1.00 50.44 O ATOM 0 H SER A 22 14.522 4.257 -21.585 1.00 52.24 H new ATOM 0 HA SER A 22 12.179 5.923 -22.022 1.00 73.24 H new ATOM 0 HB2 SER A 22 13.096 3.937 -20.119 1.00 14.23 H new ATOM 0 HB3 SER A 22 12.662 5.398 -19.254 1.00 14.23 H new ATOM 0 HG SER A 22 10.843 3.996 -19.576 1.00 50.44 H new ATOM 341 N ALA A 23 14.815 6.955 -20.331 1.00 60.33 N ATOM 342 CA ALA A 23 15.481 8.140 -19.806 1.00 54.53 C ATOM 343 C ALA A 23 16.164 8.925 -20.921 1.00 13.40 C ATOM 344 O ALA A 23 16.338 10.140 -20.821 1.00 45.34 O ATOM 345 CB ALA A 23 16.491 7.749 -18.738 1.00 11.20 C ATOM 0 H ALA A 23 15.366 6.099 -20.266 1.00 60.33 H new ATOM 0 HA ALA A 23 14.724 8.782 -19.356 1.00 54.53 H new ATOM 0 HB1 ALA A 23 16.981 8.644 -18.355 1.00 11.20 H new ATOM 0 HB2 ALA A 23 15.979 7.238 -17.922 1.00 11.20 H new ATOM 0 HB3 ALA A 23 17.238 7.084 -19.170 1.00 11.20 H new ATOM 351 N HIS A 24 16.549 8.224 -21.982 1.00 61.22 N ATOM 352 CA HIS A 24 17.215 8.856 -23.116 1.00 35.30 C ATOM 353 C HIS A 24 16.238 9.722 -23.906 1.00 34.53 C ATOM 354 O HIS A 24 16.587 10.811 -24.361 1.00 73.31 O ATOM 355 CB HIS A 24 17.828 7.795 -24.030 1.00 61.03 C ATOM 356 CG HIS A 24 17.671 8.098 -25.489 1.00 5.04 C ATOM 357 ND1 HIS A 24 18.592 8.831 -26.208 1.00 54.00 N ATOM 358 CD2 HIS A 24 16.695 7.761 -26.363 1.00 13.11 C ATOM 359 CE1 HIS A 24 18.187 8.933 -27.461 1.00 54.43 C ATOM 360 NE2 HIS A 24 17.038 8.292 -27.582 1.00 2.22 N ATOM 0 H HIS A 24 16.412 7.218 -22.081 1.00 61.22 H new ATOM 0 HA HIS A 24 18.009 9.495 -22.730 1.00 35.30 H new ATOM 0 HB2 HIS A 24 18.889 7.698 -23.800 1.00 61.03 H new ATOM 0 HB3 HIS A 24 17.366 6.831 -23.816 1.00 61.03 H new ATOM 0 HD2 HIS A 24 15.810 7.182 -26.143 1.00 13.11 H new ATOM 0 HE1 HIS A 24 18.707 9.452 -28.252 1.00 54.43 H new ATOM 0 HE2 HIS A 24 16.494 8.206 -28.441 1.00 2.22 H new ATOM 368 N ARG A 25 15.013 9.229 -24.065 1.00 3.44 N ATOM 369 CA ARG A 25 13.987 9.957 -24.801 1.00 50.22 C ATOM 370 C ARG A 25 13.449 11.122 -23.976 1.00 53.41 C ATOM 371 O ARG A 25 13.157 12.193 -24.511 1.00 1.25 O ATOM 372 CB ARG A 25 12.842 9.018 -25.185 1.00 11.11 C ATOM 373 CG ARG A 25 12.090 8.455 -23.990 1.00 71.22 C ATOM 374 CD ARG A 25 10.824 9.248 -23.704 1.00 5.11 C ATOM 375 NE ARG A 25 9.917 9.263 -24.848 1.00 70.41 N ATOM 376 CZ ARG A 25 8.773 9.937 -24.870 1.00 52.11 C ATOM 377 NH1 ARG A 25 8.398 10.649 -23.816 1.00 25.42 N1+ ATOM 378 NH2 ARG A 25 8.001 9.901 -25.949 1.00 13.14 N ATOM 0 H ARG A 25 14.708 8.329 -23.694 1.00 3.44 H new ATOM 0 HA ARG A 25 14.440 10.356 -25.708 1.00 50.22 H new ATOM 0 HB2 ARG A 25 12.141 9.555 -25.824 1.00 11.11 H new ATOM 0 HB3 ARG A 25 13.242 8.193 -25.774 1.00 11.11 H new ATOM 0 HG2 ARG A 25 11.833 7.413 -24.179 1.00 71.22 H new ATOM 0 HG3 ARG A 25 12.736 8.470 -23.112 1.00 71.22 H new ATOM 0 HD2 ARG A 25 10.314 8.817 -22.842 1.00 5.11 H new ATOM 0 HD3 ARG A 25 11.090 10.271 -23.439 1.00 5.11 H new ATOM 0 HE ARG A 25 10.176 8.726 -25.676 1.00 70.41 H new ATOM 0 HH11 ARG A 25 8.989 10.680 -22.985 1.00 25.42 H new ATOM 0 HH12 ARG A 25 7.519 11.166 -23.836 1.00 25.42 H new ATOM 0 HH21 ARG A 25 8.286 9.355 -26.762 1.00 13.14 H new ATOM 0 HH22 ARG A 25 7.122 10.419 -25.965 1.00 13.14 H new ATOM 392 N LEU A 26 13.319 10.907 -22.672 1.00 31.42 N ATOM 393 CA LEU A 26 12.816 11.939 -21.772 1.00 21.22 C ATOM 394 C LEU A 26 13.881 12.999 -21.510 1.00 51.23 C ATOM 395 O LEU A 26 13.566 14.134 -21.154 1.00 43.30 O ATOM 396 CB LEU A 26 12.366 11.315 -20.450 1.00 15.23 C ATOM 397 CG LEU A 26 10.954 11.674 -19.985 1.00 74.11 C ATOM 398 CD1 LEU A 26 10.603 10.919 -18.712 1.00 53.31 C ATOM 399 CD2 LEU A 26 10.828 13.175 -19.769 1.00 45.01 C ATOM 0 H LEU A 26 13.555 10.027 -22.214 1.00 31.42 H new ATOM 0 HA LEU A 26 11.962 12.419 -22.250 1.00 21.22 H new ATOM 0 HB2 LEU A 26 12.432 10.231 -20.542 1.00 15.23 H new ATOM 0 HB3 LEU A 26 13.070 11.613 -19.673 1.00 15.23 H new ATOM 0 HG LEU A 26 10.250 11.379 -20.764 1.00 74.11 H new ATOM 0 HD11 LEU A 26 9.595 11.187 -18.396 1.00 53.31 H new ATOM 0 HD12 LEU A 26 10.651 9.846 -18.900 1.00 53.31 H new ATOM 0 HD13 LEU A 26 11.311 11.182 -17.926 1.00 53.31 H new ATOM 0 HD21 LEU A 26 9.817 13.411 -19.438 1.00 45.01 H new ATOM 0 HD22 LEU A 26 11.542 13.495 -19.010 1.00 45.01 H new ATOM 0 HD23 LEU A 26 11.035 13.696 -20.704 1.00 45.01 H new ATOM 411 N ALA A 27 15.142 12.621 -21.692 1.00 1.23 N ATOM 412 CA ALA A 27 16.253 13.540 -21.479 1.00 41.53 C ATOM 413 C ALA A 27 16.628 14.257 -22.772 1.00 73.03 C ATOM 414 O ALA A 27 16.780 15.478 -22.795 1.00 54.45 O ATOM 415 CB ALA A 27 17.455 12.795 -20.919 1.00 64.24 C ATOM 0 H ALA A 27 15.420 11.685 -21.986 1.00 1.23 H new ATOM 0 HA ALA A 27 15.936 14.292 -20.756 1.00 41.53 H new ATOM 0 HB1 ALA A 27 18.277 13.494 -20.765 1.00 64.24 H new ATOM 0 HB2 ALA A 27 17.187 12.335 -19.968 1.00 64.24 H new ATOM 0 HB3 ALA A 27 17.764 12.021 -21.622 1.00 64.24 H new ATOM 421 N VAL A 28 16.776 13.489 -23.847 1.00 42.33 N ATOM 422 CA VAL A 28 17.134 14.051 -25.144 1.00 65.22 C ATOM 423 C VAL A 28 16.226 15.220 -25.507 1.00 34.11 C ATOM 424 O VAL A 28 16.632 16.137 -26.220 1.00 50.14 O ATOM 425 CB VAL A 28 17.055 12.989 -26.257 1.00 23.21 C ATOM 426 CG1 VAL A 28 15.613 12.562 -26.486 1.00 44.25 C ATOM 427 CG2 VAL A 28 17.675 13.517 -27.542 1.00 73.00 C ATOM 0 H VAL A 28 16.654 12.476 -23.845 1.00 42.33 H new ATOM 0 HA VAL A 28 18.162 14.405 -25.062 1.00 65.22 H new ATOM 0 HB VAL A 28 17.622 12.113 -25.941 1.00 23.21 H new ATOM 0 HG11 VAL A 28 15.577 11.811 -27.276 1.00 44.25 H new ATOM 0 HG12 VAL A 28 15.208 12.141 -25.566 1.00 44.25 H new ATOM 0 HG13 VAL A 28 15.020 13.428 -26.781 1.00 44.25 H new ATOM 0 HG21 VAL A 28 17.611 12.754 -28.317 1.00 73.00 H new ATOM 0 HG22 VAL A 28 17.138 14.409 -27.865 1.00 73.00 H new ATOM 0 HG23 VAL A 28 18.721 13.767 -27.365 1.00 73.00 H new ATOM 437 N ARG A 29 14.994 15.181 -25.010 1.00 75.53 N ATOM 438 CA ARG A 29 14.026 16.236 -25.284 1.00 34.13 C ATOM 439 C ARG A 29 14.326 17.478 -24.451 1.00 2.54 C ATOM 440 O ARG A 29 14.245 18.604 -24.944 1.00 21.25 O ATOM 441 CB ARG A 29 12.607 15.744 -24.992 1.00 13.14 C ATOM 442 CG ARG A 29 12.418 15.237 -23.571 1.00 63.33 C ATOM 443 CD ARG A 29 11.018 14.684 -23.359 1.00 32.44 C ATOM 444 NE ARG A 29 10.006 15.737 -23.369 1.00 71.33 N ATOM 445 CZ ARG A 29 8.770 15.573 -22.911 1.00 71.22 C ATOM 446 NH1 ARG A 29 8.395 14.405 -22.408 1.00 61.34 N1+ ATOM 447 NH2 ARG A 29 7.906 16.579 -22.955 1.00 70.01 N ATOM 0 H ARG A 29 14.643 14.430 -24.416 1.00 75.53 H new ATOM 0 HA ARG A 29 14.102 16.499 -26.339 1.00 34.13 H new ATOM 0 HB2 ARG A 29 11.905 16.557 -25.175 1.00 13.14 H new ATOM 0 HB3 ARG A 29 12.358 14.945 -25.690 1.00 13.14 H new ATOM 0 HG2 ARG A 29 13.153 14.460 -23.360 1.00 63.33 H new ATOM 0 HG3 ARG A 29 12.600 16.049 -22.867 1.00 63.33 H new ATOM 0 HD2 ARG A 29 10.793 13.958 -24.140 1.00 32.44 H new ATOM 0 HD3 ARG A 29 10.978 14.152 -22.408 1.00 32.44 H new ATOM 0 HE ARG A 29 10.262 16.648 -23.749 1.00 71.33 H new ATOM 0 HH11 ARG A 29 9.056 13.629 -22.372 1.00 61.34 H new ATOM 0 HH12 ARG A 29 7.445 14.282 -22.057 1.00 61.34 H new ATOM 0 HH21 ARG A 29 8.191 17.479 -23.341 1.00 70.01 H new ATOM 0 HH22 ARG A 29 6.957 16.452 -22.603 1.00 70.01 H new ATOM 461 N PHE A 30 14.673 17.267 -23.185 1.00 60.44 N ATOM 462 CA PHE A 30 14.985 18.369 -22.283 1.00 52.12 C ATOM 463 C PHE A 30 16.376 18.927 -22.567 1.00 42.41 C ATOM 464 O PHE A 30 16.723 20.021 -22.120 1.00 53.30 O ATOM 465 CB PHE A 30 14.896 17.906 -20.828 1.00 21.43 C ATOM 466 CG PHE A 30 13.535 17.403 -20.441 1.00 13.15 C ATOM 467 CD1 PHE A 30 12.398 17.897 -21.059 1.00 74.33 C ATOM 468 CD2 PHE A 30 13.392 16.437 -19.457 1.00 41.23 C ATOM 469 CE1 PHE A 30 11.143 17.436 -20.706 1.00 2.24 C ATOM 470 CE2 PHE A 30 12.141 15.973 -19.100 1.00 35.42 C ATOM 471 CZ PHE A 30 11.015 16.474 -19.724 1.00 33.52 C ATOM 0 H PHE A 30 14.745 16.342 -22.761 1.00 60.44 H new ATOM 0 HA PHE A 30 14.254 19.160 -22.450 1.00 52.12 H new ATOM 0 HB2 PHE A 30 15.628 17.115 -20.661 1.00 21.43 H new ATOM 0 HB3 PHE A 30 15.168 18.735 -20.174 1.00 21.43 H new ATOM 0 HD1 PHE A 30 12.493 18.651 -21.826 1.00 74.33 H new ATOM 0 HD2 PHE A 30 14.268 16.043 -18.964 1.00 41.23 H new ATOM 0 HE1 PHE A 30 10.265 17.828 -21.197 1.00 2.24 H new ATOM 0 HE2 PHE A 30 12.043 15.219 -18.333 1.00 35.42 H new ATOM 0 HZ PHE A 30 10.036 16.114 -19.444 1.00 33.52 H new