USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 178 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 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -0.145 K(o=-0.15,f=-2.6!) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 85:sc= -0.2 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.0093) USER MOD Single : A 21 SER OG : rot 79:sc= 0.402 USER MOD ----------------------------------------------------------------- ATOM 18 N ARG A 2 2.617 1.764 -3.501 1.00 30.34 N ATOM 19 CA ARG A 2 2.159 2.742 -4.479 1.00 54.24 C ATOM 20 C ARG A 2 1.790 2.063 -5.795 1.00 43.44 C ATOM 21 O ARG A 2 0.783 2.400 -6.418 1.00 63.34 O ATOM 22 CB ARG A 2 3.240 3.797 -4.722 1.00 73.04 C ATOM 23 CG ARG A 2 3.910 4.286 -3.449 1.00 44.22 C ATOM 24 CD ARG A 2 5.370 4.640 -3.689 1.00 31.21 C ATOM 25 NE ARG A 2 6.101 4.823 -2.438 1.00 63.51 N ATOM 26 CZ ARG A 2 5.934 5.867 -1.635 1.00 33.04 C ATOM 27 NH1 ARG A 2 5.064 6.817 -1.949 1.00 41.05 N ATOM 28 NH2 ARG A 2 6.636 5.962 -0.513 1.00 45.41 N ATOM 0 HA ARG A 2 1.269 3.229 -4.080 1.00 54.24 H new ATOM 0 HB2 ARG A 2 3.999 3.382 -5.385 1.00 73.04 H new ATOM 0 HB3 ARG A 2 2.796 4.648 -5.239 1.00 73.04 H new ATOM 0 HG2 ARG A 2 3.380 5.160 -3.070 1.00 44.22 H new ATOM 0 HG3 ARG A 2 3.843 3.515 -2.682 1.00 44.22 H new ATOM 0 HD2 ARG A 2 5.843 3.851 -4.273 1.00 31.21 H new ATOM 0 HD3 ARG A 2 5.429 5.554 -4.281 1.00 31.21 H new ATOM 0 HE ARG A 2 6.777 4.109 -2.166 1.00 63.51 H new ATOM 0 HH11 ARG A 2 4.521 6.747 -2.809 1.00 41.05 H new ATOM 0 HH12 ARG A 2 4.938 7.618 -1.330 1.00 41.05 H new ATOM 0 HH21 ARG A 2 7.305 5.232 -0.267 1.00 45.41 H new ATOM 0 HH22 ARG A 2 6.507 6.765 0.103 1.00 45.41 H new ATOM 42 N SER A 3 2.613 1.107 -6.213 1.00 25.35 N ATOM 43 CA SER A 3 2.377 0.383 -7.456 1.00 51.44 C ATOM 44 C SER A 3 1.024 -0.321 -7.426 1.00 61.33 C ATOM 45 O SER A 3 0.304 -0.348 -8.423 1.00 71.42 O ATOM 46 CB SER A 3 3.491 -0.637 -7.698 1.00 0.04 C ATOM 47 OG SER A 3 3.455 -1.127 -9.027 1.00 34.34 O ATOM 0 H SER A 3 3.450 0.816 -5.708 1.00 25.35 H new ATOM 0 HA SER A 3 2.373 1.105 -8.272 1.00 51.44 H new ATOM 0 HB2 SER A 3 4.459 -0.176 -7.504 1.00 0.04 H new ATOM 0 HB3 SER A 3 3.387 -1.466 -6.998 1.00 0.04 H new ATOM 0 HG SER A 3 4.178 -1.776 -9.156 1.00 34.34 H new ATOM 53 N ASN A 4 0.686 -0.891 -6.274 1.00 3.11 N ATOM 54 CA ASN A 4 -0.580 -1.597 -6.112 1.00 44.14 C ATOM 55 C ASN A 4 -1.719 -0.617 -5.847 1.00 62.42 C ATOM 56 O ASN A 4 -2.891 -0.949 -6.024 1.00 71.30 O ATOM 57 CB ASN A 4 -0.482 -2.606 -4.966 1.00 52.32 C ATOM 58 CG ASN A 4 0.570 -3.668 -5.219 1.00 3.02 C ATOM 59 OD1 ASN A 4 1.351 -3.571 -6.166 1.00 32.41 O ATOM 60 ND2 ASN A 4 0.596 -4.689 -4.370 1.00 73.11 N ATOM 0 H ASN A 4 1.271 -0.878 -5.439 1.00 3.11 H new ATOM 0 HA ASN A 4 -0.792 -2.130 -7.039 1.00 44.14 H new ATOM 0 HB2 ASN A 4 -0.247 -2.079 -4.041 1.00 52.32 H new ATOM 0 HB3 ASN A 4 -1.451 -3.085 -4.823 1.00 52.32 H new ATOM 0 HD21 ASN A 4 1.283 -5.434 -4.489 1.00 73.11 H new ATOM 0 HD22 ASN A 4 -0.071 -4.728 -3.599 1.00 73.11 H new ATOM 67 N PHE A 5 -1.366 0.591 -5.422 1.00 43.24 N ATOM 68 CA PHE A 5 -2.358 1.620 -5.132 1.00 60.32 C ATOM 69 C PHE A 5 -3.089 2.044 -6.403 1.00 31.24 C ATOM 70 O PHE A 5 -4.297 2.282 -6.387 1.00 52.10 O ATOM 71 CB PHE A 5 -1.690 2.835 -4.485 1.00 30.40 C ATOM 72 CG PHE A 5 -2.667 3.843 -3.953 1.00 14.43 C ATOM 73 CD1 PHE A 5 -3.711 3.450 -3.131 1.00 73.33 C ATOM 74 CD2 PHE A 5 -2.542 5.185 -4.274 1.00 53.34 C ATOM 75 CE1 PHE A 5 -4.612 4.375 -2.639 1.00 53.45 C ATOM 76 CE2 PHE A 5 -3.440 6.116 -3.785 1.00 62.53 C ATOM 77 CZ PHE A 5 -4.477 5.710 -2.968 1.00 22.01 C ATOM 0 H PHE A 5 -0.400 0.882 -5.271 1.00 43.24 H new ATOM 0 HA PHE A 5 -3.086 1.202 -4.437 1.00 60.32 H new ATOM 0 HB2 PHE A 5 -1.049 2.497 -3.671 1.00 30.40 H new ATOM 0 HB3 PHE A 5 -1.045 3.318 -5.218 1.00 30.40 H new ATOM 0 HD1 PHE A 5 -3.822 2.408 -2.872 1.00 73.33 H new ATOM 0 HD2 PHE A 5 -1.734 5.508 -4.914 1.00 53.34 H new ATOM 0 HE1 PHE A 5 -5.420 4.055 -1.998 1.00 53.45 H new ATOM 0 HE2 PHE A 5 -3.331 7.159 -4.042 1.00 62.53 H new ATOM 0 HZ PHE A 5 -5.181 6.435 -2.587 1.00 22.01 H new ATOM 87 N HIS A 6 -2.348 2.137 -7.502 1.00 23.30 N ATOM 88 CA HIS A 6 -2.925 2.532 -8.782 1.00 5.10 C ATOM 89 C HIS A 6 -4.058 1.592 -9.181 1.00 21.22 C ATOM 90 O HIS A 6 -5.192 2.011 -9.415 1.00 24.03 O ATOM 91 CB HIS A 6 -1.849 2.543 -9.869 1.00 21.24 C ATOM 92 CG HIS A 6 -1.222 3.887 -10.077 1.00 63.22 C ATOM 93 ND1 HIS A 6 -0.131 4.328 -9.358 1.00 15.53 N ATOM 94 CD2 HIS A 6 -1.537 4.888 -10.932 1.00 63.44 C ATOM 95 CE1 HIS A 6 0.196 5.543 -9.760 1.00 11.51 C ATOM 96 NE2 HIS A 6 -0.641 5.906 -10.715 1.00 71.33 N ATOM 0 H HIS A 6 -1.347 1.944 -7.532 1.00 23.30 H new ATOM 0 HA HIS A 6 -3.332 3.537 -8.674 1.00 5.10 H new ATOM 0 HB2 HIS A 6 -1.072 1.825 -9.607 1.00 21.24 H new ATOM 0 HB3 HIS A 6 -2.289 2.207 -10.808 1.00 21.24 H new ATOM 0 HD2 HIS A 6 -2.343 4.886 -11.651 1.00 63.44 H new ATOM 0 HE1 HIS A 6 1.010 6.139 -9.373 1.00 11.51 H new ATOM 0 HE2 HIS A 6 -0.625 6.797 -11.211 1.00 71.33 H new ATOM 104 N PRO A 7 -3.746 0.290 -9.262 1.00 35.44 N ATOM 105 CA PRO A 7 -4.725 -0.737 -9.632 1.00 52.24 C ATOM 106 C PRO A 7 -5.776 -0.955 -8.549 1.00 4.43 C ATOM 107 O PRO A 7 -6.882 -1.419 -8.827 1.00 31.04 O ATOM 108 CB PRO A 7 -3.871 -1.994 -9.809 1.00 65.42 C ATOM 109 CG PRO A 7 -2.673 -1.762 -8.954 1.00 40.21 C ATOM 110 CD PRO A 7 -2.415 -0.281 -8.997 1.00 31.05 C ATOM 0 HA PRO A 7 -5.289 -0.459 -10.522 1.00 52.24 H new ATOM 0 HB2 PRO A 7 -4.412 -2.887 -9.498 1.00 65.42 H new ATOM 0 HB3 PRO A 7 -3.591 -2.138 -10.852 1.00 65.42 H new ATOM 0 HG2 PRO A 7 -2.852 -2.098 -7.932 1.00 40.21 H new ATOM 0 HG3 PRO A 7 -1.813 -2.319 -9.327 1.00 40.21 H new ATOM 0 HD2 PRO A 7 -2.002 0.082 -8.056 1.00 31.05 H new ATOM 0 HD3 PRO A 7 -1.703 -0.020 -9.780 1.00 31.05 H new ATOM 118 N LEU A 8 -5.423 -0.616 -7.313 1.00 72.54 N ATOM 119 CA LEU A 8 -6.337 -0.775 -6.187 1.00 5.42 C ATOM 120 C LEU A 8 -7.315 0.393 -6.111 1.00 2.22 C ATOM 121 O LEU A 8 -8.409 0.264 -5.564 1.00 15.03 O ATOM 122 CB LEU A 8 -5.551 -0.882 -4.879 1.00 25.31 C ATOM 123 CG LEU A 8 -6.380 -1.099 -3.613 1.00 54.00 C ATOM 124 CD1 LEU A 8 -6.916 0.226 -3.093 1.00 32.12 C ATOM 125 CD2 LEU A 8 -7.522 -2.069 -3.883 1.00 4.21 C ATOM 0 H LEU A 8 -4.512 -0.230 -7.066 1.00 72.54 H new ATOM 0 HA LEU A 8 -6.906 -1.692 -6.339 1.00 5.42 H new ATOM 0 HB2 LEU A 8 -4.843 -1.705 -4.971 1.00 25.31 H new ATOM 0 HB3 LEU A 8 -4.966 0.029 -4.754 1.00 25.31 H new ATOM 0 HG LEU A 8 -5.735 -1.532 -2.849 1.00 54.00 H new ATOM 0 HD11 LEU A 8 -7.504 0.052 -2.192 1.00 32.12 H new ATOM 0 HD12 LEU A 8 -6.083 0.890 -2.861 1.00 32.12 H new ATOM 0 HD13 LEU A 8 -7.546 0.687 -3.853 1.00 32.12 H new ATOM 0 HD21 LEU A 8 -8.102 -2.212 -2.971 1.00 4.21 H new ATOM 0 HD22 LEU A 8 -8.167 -1.664 -4.663 1.00 4.21 H new ATOM 0 HD23 LEU A 8 -7.116 -3.027 -4.209 1.00 4.21 H new ATOM 137 N ALA A 9 -6.913 1.532 -6.665 1.00 42.13 N ATOM 138 CA ALA A 9 -7.756 2.721 -6.664 1.00 45.51 C ATOM 139 C ALA A 9 -9.071 2.463 -7.390 1.00 72.23 C ATOM 140 O ALA A 9 -10.133 2.893 -6.942 1.00 74.00 O ATOM 141 CB ALA A 9 -7.019 3.890 -7.302 1.00 14.42 C ATOM 0 H ALA A 9 -6.009 1.656 -7.120 1.00 42.13 H new ATOM 0 HA ALA A 9 -7.987 2.972 -5.629 1.00 45.51 H new ATOM 0 HB1 ALA A 9 -7.660 4.772 -7.295 1.00 14.42 H new ATOM 0 HB2 ALA A 9 -6.109 4.098 -6.738 1.00 14.42 H new ATOM 0 HB3 ALA A 9 -6.759 3.639 -8.330 1.00 14.42 H new ATOM 147 N ALA A 10 -8.993 1.758 -8.514 1.00 43.03 N ATOM 148 CA ALA A 10 -10.178 1.441 -9.302 1.00 2.33 C ATOM 149 C ALA A 10 -11.145 0.567 -8.511 1.00 11.35 C ATOM 150 O ALA A 10 -12.354 0.799 -8.518 1.00 70.21 O ATOM 151 CB ALA A 10 -9.781 0.752 -10.599 1.00 1.02 C ATOM 0 H ALA A 10 -8.121 1.395 -8.900 1.00 43.03 H new ATOM 0 HA ALA A 10 -10.686 2.375 -9.541 1.00 2.33 H new ATOM 0 HB1 ALA A 10 -10.676 0.521 -11.177 1.00 1.02 H new ATOM 0 HB2 ALA A 10 -9.135 1.411 -11.178 1.00 1.02 H new ATOM 0 HB3 ALA A 10 -9.248 -0.171 -10.372 1.00 1.02 H new ATOM 157 N SER A 11 -10.605 -0.438 -7.829 1.00 70.11 N ATOM 158 CA SER A 11 -11.421 -1.350 -7.036 1.00 54.22 C ATOM 159 C SER A 11 -12.116 -0.607 -5.899 1.00 32.42 C ATOM 160 O SER A 11 -13.310 -0.791 -5.660 1.00 20.10 O ATOM 161 CB SER A 11 -10.559 -2.480 -6.471 1.00 1.11 C ATOM 162 OG SER A 11 -10.043 -3.296 -7.509 1.00 15.05 O ATOM 0 H SER A 11 -9.606 -0.641 -7.810 1.00 70.11 H new ATOM 0 HA SER A 11 -12.183 -1.777 -7.688 1.00 54.22 H new ATOM 0 HB2 SER A 11 -9.737 -2.060 -5.892 1.00 1.11 H new ATOM 0 HB3 SER A 11 -11.152 -3.087 -5.788 1.00 1.11 H new ATOM 0 HG SER A 11 -9.494 -4.010 -7.122 1.00 15.05 H new ATOM 168 N PHE A 12 -11.360 0.232 -5.200 1.00 2.42 N ATOM 169 CA PHE A 12 -11.901 1.003 -4.086 1.00 72.23 C ATOM 170 C PHE A 12 -12.838 2.098 -4.587 1.00 74.22 C ATOM 171 O PHE A 12 -13.752 2.520 -3.878 1.00 30.13 O ATOM 172 CB PHE A 12 -10.767 1.622 -3.268 1.00 5.24 C ATOM 173 CG PHE A 12 -10.246 0.720 -2.186 1.00 21.51 C ATOM 174 CD1 PHE A 12 -10.168 -0.649 -2.386 1.00 20.44 C ATOM 175 CD2 PHE A 12 -9.834 1.240 -0.970 1.00 30.13 C ATOM 176 CE1 PHE A 12 -9.690 -1.482 -1.391 1.00 71.25 C ATOM 177 CE2 PHE A 12 -9.355 0.412 0.028 1.00 22.01 C ATOM 178 CZ PHE A 12 -9.282 -0.951 -0.184 1.00 2.23 C ATOM 0 H PHE A 12 -10.370 0.396 -5.385 1.00 2.42 H new ATOM 0 HA PHE A 12 -12.470 0.325 -3.450 1.00 72.23 H new ATOM 0 HB2 PHE A 12 -9.948 1.883 -3.938 1.00 5.24 H new ATOM 0 HB3 PHE A 12 -11.119 2.550 -2.818 1.00 5.24 H new ATOM 0 HD1 PHE A 12 -10.484 -1.070 -3.329 1.00 20.44 H new ATOM 0 HD2 PHE A 12 -9.888 2.305 -0.800 1.00 30.13 H new ATOM 0 HE1 PHE A 12 -9.636 -2.548 -1.558 1.00 71.25 H new ATOM 0 HE2 PHE A 12 -9.038 0.830 0.972 1.00 22.01 H new ATOM 0 HZ PHE A 12 -8.906 -1.600 0.593 1.00 2.23 H new ATOM 188 N ILE A 13 -12.604 2.553 -5.813 1.00 54.23 N ATOM 189 CA ILE A 13 -13.427 3.598 -6.410 1.00 13.14 C ATOM 190 C ILE A 13 -14.773 3.045 -6.865 1.00 14.11 C ATOM 191 O ILE A 13 -15.811 3.685 -6.692 1.00 4.33 O ATOM 192 CB ILE A 13 -12.721 4.254 -7.611 1.00 73.32 C ATOM 193 CG1 ILE A 13 -11.727 5.313 -7.131 1.00 22.43 C ATOM 194 CG2 ILE A 13 -13.744 4.869 -8.555 1.00 3.00 C ATOM 195 CD1 ILE A 13 -12.381 6.481 -6.426 1.00 61.45 C ATOM 0 H ILE A 13 -11.851 2.215 -6.413 1.00 54.23 H new ATOM 0 HA ILE A 13 -13.589 4.351 -5.639 1.00 13.14 H new ATOM 0 HB ILE A 13 -12.170 3.486 -8.153 1.00 73.32 H new ATOM 0 HG12 ILE A 13 -11.010 4.847 -6.455 1.00 22.43 H new ATOM 0 HG13 ILE A 13 -11.163 5.685 -7.987 1.00 22.43 H new ATOM 0 HG21 ILE A 13 -13.230 5.329 -9.399 1.00 3.00 H new ATOM 0 HG22 ILE A 13 -14.416 4.092 -8.919 1.00 3.00 H new ATOM 0 HG23 ILE A 13 -14.320 5.627 -8.024 1.00 3.00 H new ATOM 0 HD11 ILE A 13 -11.616 7.192 -6.114 1.00 61.45 H new ATOM 0 HD12 ILE A 13 -13.077 6.972 -7.105 1.00 61.45 H new ATOM 0 HD13 ILE A 13 -12.921 6.121 -5.550 1.00 61.45 H new ATOM 207 N VAL A 14 -14.750 1.850 -7.447 1.00 41.31 N ATOM 208 CA VAL A 14 -15.969 1.209 -7.925 1.00 23.40 C ATOM 209 C VAL A 14 -16.836 0.741 -6.762 1.00 13.43 C ATOM 210 O VAL A 14 -18.041 0.541 -6.914 1.00 54.21 O ATOM 211 CB VAL A 14 -15.651 0.004 -8.830 1.00 62.42 C ATOM 212 CG1 VAL A 14 -16.934 -0.670 -9.294 1.00 4.54 C ATOM 213 CG2 VAL A 14 -14.808 0.439 -10.019 1.00 63.13 C ATOM 0 H VAL A 14 -13.900 1.306 -7.599 1.00 41.31 H new ATOM 0 HA VAL A 14 -16.513 1.956 -8.503 1.00 23.40 H new ATOM 0 HB VAL A 14 -15.077 -0.720 -8.252 1.00 62.42 H new ATOM 0 HG11 VAL A 14 -16.689 -1.519 -9.932 1.00 4.54 H new ATOM 0 HG12 VAL A 14 -17.496 -1.018 -8.427 1.00 4.54 H new ATOM 0 HG13 VAL A 14 -17.537 0.043 -9.855 1.00 4.54 H new ATOM 0 HG21 VAL A 14 -14.593 -0.425 -10.648 1.00 63.13 H new ATOM 0 HG22 VAL A 14 -15.354 1.183 -10.599 1.00 63.13 H new ATOM 0 HG23 VAL A 14 -13.873 0.871 -9.663 1.00 63.13 H new ATOM 223 N ARG A 15 -16.215 0.570 -5.599 1.00 54.12 N ATOM 224 CA ARG A 15 -16.931 0.126 -4.409 1.00 61.42 C ATOM 225 C ARG A 15 -17.646 1.294 -3.736 1.00 65.04 C ATOM 226 O ARG A 15 -18.767 1.150 -3.248 1.00 1.33 O ATOM 227 CB ARG A 15 -15.964 -0.531 -3.422 1.00 61.13 C ATOM 228 CG ARG A 15 -15.769 0.263 -2.141 1.00 21.21 C ATOM 229 CD ARG A 15 -14.811 -0.439 -1.191 1.00 61.01 C ATOM 230 NE ARG A 15 -14.549 0.354 0.007 1.00 42.11 N ATOM 231 CZ ARG A 15 -15.373 0.408 1.047 1.00 22.14 C ATOM 232 NH1 ARG A 15 -16.505 -0.282 1.037 1.00 0.01 N ATOM 233 NH2 ARG A 15 -15.064 1.153 2.102 1.00 75.55 N ATOM 0 H ARG A 15 -15.218 0.732 -5.456 1.00 54.12 H new ATOM 0 HA ARG A 15 -17.678 -0.605 -4.717 1.00 61.42 H new ATOM 0 HB2 ARG A 15 -16.334 -1.525 -3.171 1.00 61.13 H new ATOM 0 HB3 ARG A 15 -14.997 -0.664 -3.908 1.00 61.13 H new ATOM 0 HG2 ARG A 15 -15.384 1.254 -2.381 1.00 21.21 H new ATOM 0 HG3 ARG A 15 -16.732 0.405 -1.650 1.00 21.21 H new ATOM 0 HD2 ARG A 15 -15.228 -1.404 -0.903 1.00 61.01 H new ATOM 0 HD3 ARG A 15 -13.871 -0.639 -1.706 1.00 61.01 H new ATOM 0 HE ARG A 15 -13.686 0.896 0.047 1.00 42.11 H new ATOM 0 HH11 ARG A 15 -16.745 -0.856 0.229 1.00 0.01 H new ATOM 0 HH12 ARG A 15 -17.136 -0.239 1.837 1.00 0.01 H new ATOM 0 HH21 ARG A 15 -14.193 1.684 2.114 1.00 75.55 H new ATOM 0 HH22 ARG A 15 -15.697 1.194 2.900 1.00 75.55 H new ATOM 247 N CYS A 16 -16.989 2.449 -3.715 1.00 33.42 N ATOM 248 CA CYS A 16 -17.561 3.642 -3.101 1.00 31.22 C ATOM 249 C CYS A 16 -18.456 4.385 -4.087 1.00 42.32 C ATOM 250 O CYS A 16 -19.472 4.964 -3.704 1.00 43.52 O ATOM 251 CB CYS A 16 -16.450 4.567 -2.604 1.00 2.43 C ATOM 252 SG CYS A 16 -15.361 3.817 -1.371 1.00 2.34 S ATOM 0 H CYS A 16 -16.061 2.584 -4.116 1.00 33.42 H new ATOM 0 HA CYS A 16 -18.169 3.328 -2.252 1.00 31.22 H new ATOM 0 HB2 CYS A 16 -15.850 4.887 -3.456 1.00 2.43 H new ATOM 0 HB3 CYS A 16 -16.901 5.463 -2.177 1.00 2.43 H new ATOM 0 HG CYS A 16 -14.422 3.148 -1.971 1.00 2.34 H new ATOM 258 N ALA A 17 -18.070 4.366 -5.359 1.00 23.12 N ATOM 259 CA ALA A 17 -18.837 5.038 -6.400 1.00 62.23 C ATOM 260 C ALA A 17 -20.235 4.442 -6.524 1.00 21.54 C ATOM 261 O ALA A 17 -21.211 5.161 -6.738 1.00 63.14 O ATOM 262 CB ALA A 17 -18.106 4.953 -7.732 1.00 4.31 C ATOM 0 H ALA A 17 -17.231 3.892 -5.693 1.00 23.12 H new ATOM 0 HA ALA A 17 -18.941 6.086 -6.120 1.00 62.23 H new ATOM 0 HB1 ALA A 17 -18.690 5.459 -8.501 1.00 4.31 H new ATOM 0 HB2 ALA A 17 -17.131 5.432 -7.643 1.00 4.31 H new ATOM 0 HB3 ALA A 17 -17.973 3.907 -8.008 1.00 4.31 H new ATOM 268 N PHE A 18 -20.325 3.123 -6.387 1.00 62.31 N ATOM 269 CA PHE A 18 -21.604 2.429 -6.485 1.00 0.40 C ATOM 270 C PHE A 18 -22.445 2.661 -5.233 1.00 55.44 C ATOM 271 O PHE A 18 -23.662 2.827 -5.313 1.00 71.25 O ATOM 272 CB PHE A 18 -21.381 0.930 -6.693 1.00 1.04 C ATOM 273 CG PHE A 18 -21.141 0.553 -8.126 1.00 62.44 C ATOM 274 CD1 PHE A 18 -20.183 1.213 -8.879 1.00 53.04 C ATOM 275 CD2 PHE A 18 -21.872 -0.463 -8.721 1.00 51.22 C ATOM 276 CE1 PHE A 18 -19.961 0.868 -10.199 1.00 51.12 C ATOM 277 CE2 PHE A 18 -21.654 -0.812 -10.041 1.00 20.45 C ATOM 278 CZ PHE A 18 -20.696 -0.147 -10.780 1.00 54.41 C ATOM 0 H PHE A 18 -19.527 2.513 -6.208 1.00 62.31 H new ATOM 0 HA PHE A 18 -22.142 2.831 -7.343 1.00 0.40 H new ATOM 0 HB2 PHE A 18 -20.528 0.611 -6.094 1.00 1.04 H new ATOM 0 HB3 PHE A 18 -22.251 0.387 -6.324 1.00 1.04 H new ATOM 0 HD1 PHE A 18 -19.603 2.006 -8.430 1.00 53.04 H new ATOM 0 HD2 PHE A 18 -22.621 -0.988 -8.147 1.00 51.22 H new ATOM 0 HE1 PHE A 18 -19.213 1.392 -10.776 1.00 51.12 H new ATOM 0 HE2 PHE A 18 -22.232 -1.604 -10.493 1.00 20.45 H new ATOM 0 HZ PHE A 18 -20.522 -0.420 -11.810 1.00 54.41 H new ATOM 288 N GLU A 19 -21.787 2.671 -4.078 1.00 53.24 N ATOM 289 CA GLU A 19 -22.475 2.881 -2.810 1.00 10.22 C ATOM 290 C GLU A 19 -22.810 4.357 -2.610 1.00 64.41 C ATOM 291 O GLU A 19 -23.771 4.699 -1.922 1.00 15.04 O ATOM 292 CB GLU A 19 -21.614 2.380 -1.648 1.00 41.54 C ATOM 293 CG GLU A 19 -22.054 2.907 -0.293 1.00 34.01 C ATOM 294 CD GLU A 19 -21.864 1.892 0.817 1.00 35.42 C ATOM 295 OE1 GLU A 19 -22.655 0.927 0.881 1.00 2.15 O ATOM 296 OE2 GLU A 19 -20.924 2.062 1.622 1.00 54.03 O ATOM 0 H GLU A 19 -20.779 2.536 -3.994 1.00 53.24 H new ATOM 0 HA GLU A 19 -23.406 2.315 -2.833 1.00 10.22 H new ATOM 0 HB2 GLU A 19 -21.641 1.290 -1.631 1.00 41.54 H new ATOM 0 HB3 GLU A 19 -20.578 2.671 -1.823 1.00 41.54 H new ATOM 0 HG2 GLU A 19 -21.488 3.808 -0.057 1.00 34.01 H new ATOM 0 HG3 GLU A 19 -23.104 3.194 -0.342 1.00 34.01 H new ATOM 303 N HIS A 20 -22.008 5.227 -3.217 1.00 31.52 N ATOM 304 CA HIS A 20 -22.218 6.666 -3.106 1.00 74.32 C ATOM 305 C HIS A 20 -23.468 7.093 -3.871 1.00 23.52 C ATOM 306 O HIS A 20 -24.195 7.988 -3.441 1.00 21.22 O ATOM 307 CB HIS A 20 -20.999 7.423 -3.634 1.00 75.44 C ATOM 308 CG HIS A 20 -21.084 8.905 -3.440 1.00 14.14 C ATOM 309 ND1 HIS A 20 -20.909 9.810 -4.465 1.00 52.21 N ATOM 310 CD2 HIS A 20 -21.329 9.640 -2.329 1.00 74.43 C ATOM 311 CE1 HIS A 20 -21.041 11.037 -3.994 1.00 1.23 C ATOM 312 NE2 HIS A 20 -21.297 10.961 -2.700 1.00 42.41 N ATOM 0 H HIS A 20 -21.208 4.960 -3.790 1.00 31.52 H new ATOM 0 HA HIS A 20 -22.358 6.908 -2.052 1.00 74.32 H new ATOM 0 HB2 HIS A 20 -20.105 7.050 -3.134 1.00 75.44 H new ATOM 0 HB3 HIS A 20 -20.882 7.210 -4.697 1.00 75.44 H new ATOM 0 HD2 HIS A 20 -21.515 9.258 -1.336 1.00 74.43 H new ATOM 0 HE1 HIS A 20 -20.954 11.947 -4.569 1.00 1.23 H new ATOM 0 HE2 HIS A 20 -21.447 11.755 -2.078 1.00 42.41 H new ATOM 320 N SER A 21 -23.710 6.446 -5.007 1.00 10.41 N ATOM 321 CA SER A 21 -24.869 6.762 -5.834 1.00 2.42 C ATOM 322 C SER A 21 -26.110 6.031 -5.332 1.00 12.34 C ATOM 323 O SER A 21 -27.223 6.552 -5.405 1.00 51.44 O ATOM 324 CB SER A 21 -24.598 6.389 -7.292 1.00 71.35 C ATOM 325 OG SER A 21 -23.399 6.984 -7.757 1.00 52.14 O ATOM 0 H SER A 21 -23.119 5.700 -5.375 1.00 10.41 H new ATOM 0 HA SER A 21 -25.050 7.835 -5.769 1.00 2.42 H new ATOM 0 HB2 SER A 21 -24.530 5.305 -7.387 1.00 71.35 H new ATOM 0 HB3 SER A 21 -25.433 6.712 -7.914 1.00 71.35 H new ATOM 0 HG SER A 21 -22.631 6.466 -7.437 1.00 52.14 H new ATOM 331 N ARG A 22 -25.910 4.821 -4.821 1.00 71.30 N ATOM 332 CA ARG A 22 -27.012 4.016 -4.307 1.00 53.45 C ATOM 333 C ARG A 22 -27.776 4.770 -3.223 1.00 11.23 C ATOM 334 O ARG A 22 -29.006 4.743 -3.183 1.00 52.42 O ATOM 335 CB ARG A 22 -26.489 2.691 -3.750 1.00 45.54 C ATOM 336 CG ARG A 22 -27.496 1.556 -3.831 1.00 10.23 C ATOM 337 CD ARG A 22 -26.982 0.305 -3.136 1.00 62.13 C ATOM 338 NE ARG A 22 -26.890 -0.830 -4.051 1.00 3.01 N ATOM 339 CZ ARG A 22 -26.314 -1.984 -3.734 1.00 30.40 C ATOM 340 NH1 ARG A 22 -25.783 -2.156 -2.531 1.00 44.24 N ATOM 341 NH2 ARG A 22 -26.270 -2.970 -4.621 1.00 24.53 N ATOM 0 H ARG A 22 -24.995 4.376 -4.752 1.00 71.30 H new ATOM 0 HA ARG A 22 -27.694 3.810 -5.132 1.00 53.45 H new ATOM 0 HB2 ARG A 22 -25.590 2.407 -4.296 1.00 45.54 H new ATOM 0 HB3 ARG A 22 -26.198 2.834 -2.709 1.00 45.54 H new ATOM 0 HG2 ARG A 22 -28.435 1.868 -3.374 1.00 10.23 H new ATOM 0 HG3 ARG A 22 -27.710 1.331 -4.876 1.00 10.23 H new ATOM 0 HD2 ARG A 22 -26.000 0.506 -2.707 1.00 62.13 H new ATOM 0 HD3 ARG A 22 -27.645 0.051 -2.309 1.00 62.13 H new ATOM 0 HE ARG A 22 -27.290 -0.731 -4.984 1.00 3.01 H new ATOM 0 HH11 ARG A 22 -25.816 -1.401 -1.846 1.00 44.24 H new ATOM 0 HH12 ARG A 22 -25.341 -3.043 -2.291 1.00 44.24 H new ATOM 0 HH21 ARG A 22 -26.679 -2.842 -5.547 1.00 24.53 H new ATOM 0 HH22 ARG A 22 -25.828 -3.856 -4.377 1.00 24.53 H new ATOM 355 N ARG A 23 -27.038 5.441 -2.344 1.00 51.23 N ATOM 356 CA ARG A 23 -27.646 6.201 -1.258 1.00 64.32 C ATOM 357 C ARG A 23 -28.605 7.255 -1.802 1.00 72.13 C ATOM 358 O ARG A 23 -29.572 7.631 -1.139 1.00 4.42 O ATOM 359 CB ARG A 23 -26.564 6.870 -0.408 1.00 40.34 C ATOM 360 CG ARG A 23 -27.053 8.097 0.345 1.00 73.44 C ATOM 361 CD ARG A 23 -26.272 8.308 1.632 1.00 12.11 C ATOM 362 NE ARG A 23 -27.140 8.695 2.741 1.00 21.54 N ATOM 363 CZ ARG A 23 -27.581 9.933 2.932 1.00 32.24 C ATOM 364 NH1 ARG A 23 -27.238 10.899 2.092 1.00 14.31 N ATOM 365 NH2 ARG A 23 -28.368 10.206 3.966 1.00 42.15 N ATOM 0 H ARG A 23 -26.019 5.474 -2.363 1.00 51.23 H new ATOM 0 HA ARG A 23 -28.211 5.508 -0.635 1.00 64.32 H new ATOM 0 HB2 ARG A 23 -26.176 6.145 0.308 1.00 40.34 H new ATOM 0 HB3 ARG A 23 -25.733 7.157 -1.053 1.00 40.34 H new ATOM 0 HG2 ARG A 23 -26.955 8.978 -0.290 1.00 73.44 H new ATOM 0 HG3 ARG A 23 -28.113 7.986 0.575 1.00 73.44 H new ATOM 0 HD2 ARG A 23 -25.742 7.391 1.889 1.00 12.11 H new ATOM 0 HD3 ARG A 23 -25.517 9.079 1.476 1.00 12.11 H new ATOM 0 HE ARG A 23 -27.423 7.975 3.405 1.00 21.54 H new ATOM 0 HH11 ARG A 23 -26.634 10.692 1.296 1.00 14.31 H new ATOM 0 HH12 ARG A 23 -27.578 11.849 2.241 1.00 14.31 H new ATOM 0 HH21 ARG A 23 -28.634 9.465 4.614 1.00 42.15 H new ATOM 0 HH22 ARG A 23 -28.706 11.157 4.112 1.00 42.15 H new