USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 164 hydrogens (13 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+ -172:sc=-0.00431 (180deg=-0.0764) USER MOD Single : A 8 LYS NZ :NH3+ -161:sc= -0.0245 (180deg=-0.211) USER MOD Single : A 12 HIS : no HE2:sc= -0.782 K(o=-0.78,f=-1.3) USER MOD Single : A 20 HIS : no HE2:sc= -0.839 X(o=-0.84,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.077 -17.315 2.621 1.00 61.45 N ATOM 2 CA GLY A 1 -3.491 -17.399 1.296 1.00 71.24 C ATOM 3 C GLY A 1 -3.831 -16.199 0.435 1.00 54.41 C ATOM 4 O GLY A 1 -2.999 -15.726 -0.340 1.00 11.12 O ATOM 0 H1 GLY A 1 -3.708 -18.086 3.213 1.00 61.45 H new ATOM 0 H2 GLY A 1 -3.833 -16.400 3.051 1.00 61.45 H new ATOM 0 H3 GLY A 1 -5.111 -17.399 2.549 1.00 61.45 H new ATOM 0 HA2 GLY A 1 -2.408 -17.483 1.386 1.00 71.24 H new ATOM 0 HA3 GLY A 1 -3.841 -18.306 0.804 1.00 71.24 H new ATOM 10 N LEU A 2 -5.057 -15.706 0.568 1.00 50.41 N ATOM 11 CA LEU A 2 -5.506 -14.553 -0.206 1.00 32.13 C ATOM 12 C LEU A 2 -4.894 -13.265 0.332 1.00 1.43 C ATOM 13 O LEU A 2 -4.045 -12.651 -0.316 1.00 72.41 O ATOM 14 CB LEU A 2 -7.033 -14.458 -0.175 1.00 51.30 C ATOM 15 CG LEU A 2 -7.748 -14.708 -1.504 1.00 70.21 C ATOM 16 CD1 LEU A 2 -8.082 -16.184 -1.659 1.00 0.44 C ATOM 17 CD2 LEU A 2 -9.008 -13.861 -1.599 1.00 32.11 C ATOM 0 H LEU A 2 -5.758 -16.086 1.204 1.00 50.41 H new ATOM 0 HA LEU A 2 -5.177 -14.687 -1.236 1.00 32.13 H new ATOM 0 HB2 LEU A 2 -7.407 -15.175 0.556 1.00 51.30 H new ATOM 0 HB3 LEU A 2 -7.308 -13.465 0.182 1.00 51.30 H new ATOM 0 HG LEU A 2 -7.079 -14.420 -2.315 1.00 70.21 H new ATOM 0 HD11 LEU A 2 -8.590 -16.344 -2.610 1.00 0.44 H new ATOM 0 HD12 LEU A 2 -7.163 -16.769 -1.636 1.00 0.44 H new ATOM 0 HD13 LEU A 2 -8.733 -16.498 -0.843 1.00 0.44 H new ATOM 0 HD21 LEU A 2 -9.504 -14.052 -2.551 1.00 32.11 H new ATOM 0 HD22 LEU A 2 -9.681 -14.118 -0.781 1.00 32.11 H new ATOM 0 HD23 LEU A 2 -8.743 -12.806 -1.533 1.00 32.11 H new ATOM 29 N PHE A 3 -5.328 -12.859 1.520 1.00 23.25 N ATOM 30 CA PHE A 3 -4.822 -11.643 2.146 1.00 13.20 C ATOM 31 C PHE A 3 -3.308 -11.713 2.323 1.00 5.45 C ATOM 32 O PHE A 3 -2.624 -10.689 2.324 1.00 33.43 O ATOM 33 CB PHE A 3 -5.496 -11.423 3.501 1.00 4.31 C ATOM 34 CG PHE A 3 -6.246 -10.126 3.594 1.00 5.43 C ATOM 35 CD1 PHE A 3 -7.533 -10.016 3.091 1.00 23.14 C ATOM 36 CD2 PHE A 3 -5.666 -9.014 4.184 1.00 5.23 C ATOM 37 CE1 PHE A 3 -8.226 -8.824 3.174 1.00 43.30 C ATOM 38 CE2 PHE A 3 -6.353 -7.819 4.270 1.00 5.34 C ATOM 39 CZ PHE A 3 -7.636 -7.723 3.766 1.00 32.44 C ATOM 0 H PHE A 3 -6.030 -13.355 2.069 1.00 23.25 H new ATOM 0 HA PHE A 3 -5.055 -10.803 1.492 1.00 13.20 H new ATOM 0 HB2 PHE A 3 -6.184 -12.246 3.693 1.00 4.31 H new ATOM 0 HB3 PHE A 3 -4.738 -11.452 4.284 1.00 4.31 H new ATOM 0 HD1 PHE A 3 -8.000 -10.873 2.628 1.00 23.14 H new ATOM 0 HD2 PHE A 3 -4.664 -9.083 4.582 1.00 5.23 H new ATOM 0 HE1 PHE A 3 -9.228 -8.752 2.777 1.00 43.30 H new ATOM 0 HE2 PHE A 3 -5.888 -6.960 4.731 1.00 5.34 H new ATOM 0 HZ PHE A 3 -8.176 -6.790 3.834 1.00 32.44 H new ATOM 49 N GLY A 4 -2.792 -12.929 2.474 1.00 65.33 N ATOM 50 CA GLY A 4 -1.362 -13.110 2.651 1.00 25.12 C ATOM 51 C GLY A 4 -0.552 -12.404 1.584 1.00 54.42 C ATOM 52 O GLY A 4 0.588 -12.003 1.823 1.00 13.44 O ATOM 0 H GLY A 4 -3.337 -13.791 2.477 1.00 65.33 H new ATOM 0 HA2 GLY A 4 -1.070 -12.735 3.632 1.00 25.12 H new ATOM 0 HA3 GLY A 4 -1.129 -14.175 2.635 1.00 25.12 H new ATOM 56 N VAL A 5 -1.138 -12.251 0.401 1.00 4.34 N ATOM 57 CA VAL A 5 -0.463 -11.588 -0.709 1.00 45.10 C ATOM 58 C VAL A 5 -0.876 -10.123 -0.808 1.00 62.45 C ATOM 59 O VAL A 5 -0.131 -9.291 -1.328 1.00 14.15 O ATOM 60 CB VAL A 5 -0.764 -12.286 -2.047 1.00 35.02 C ATOM 61 CG1 VAL A 5 -0.079 -11.561 -3.195 1.00 4.54 C ATOM 62 CG2 VAL A 5 -0.334 -13.744 -1.996 1.00 20.33 C ATOM 0 H VAL A 5 -2.080 -12.578 0.186 1.00 4.34 H new ATOM 0 HA VAL A 5 0.607 -11.648 -0.509 1.00 45.10 H new ATOM 0 HB VAL A 5 -1.840 -12.253 -2.219 1.00 35.02 H new ATOM 0 HG11 VAL A 5 -0.304 -12.070 -4.132 1.00 4.54 H new ATOM 0 HG12 VAL A 5 -0.440 -10.534 -3.244 1.00 4.54 H new ATOM 0 HG13 VAL A 5 0.999 -11.559 -3.033 1.00 4.54 H new ATOM 0 HG21 VAL A 5 -0.554 -14.222 -2.951 1.00 20.33 H new ATOM 0 HG22 VAL A 5 0.737 -13.801 -1.800 1.00 20.33 H new ATOM 0 HG23 VAL A 5 -0.876 -14.256 -1.200 1.00 20.33 H new ATOM 72 N LEU A 6 -2.064 -9.815 -0.303 1.00 5.52 N ATOM 73 CA LEU A 6 -2.577 -8.450 -0.334 1.00 11.33 C ATOM 74 C LEU A 6 -1.595 -7.484 0.322 1.00 21.01 C ATOM 75 O LEU A 6 -1.578 -6.294 0.010 1.00 63.24 O ATOM 76 CB LEU A 6 -3.932 -8.376 0.374 1.00 63.22 C ATOM 77 CG LEU A 6 -5.163 -8.554 -0.514 1.00 30.43 C ATOM 78 CD1 LEU A 6 -6.402 -8.803 0.333 1.00 62.24 C ATOM 79 CD2 LEU A 6 -5.360 -7.336 -1.404 1.00 22.10 C ATOM 0 H LEU A 6 -2.691 -10.491 0.133 1.00 5.52 H new ATOM 0 HA LEU A 6 -2.703 -8.160 -1.377 1.00 11.33 H new ATOM 0 HB2 LEU A 6 -3.956 -9.140 1.151 1.00 63.22 H new ATOM 0 HB3 LEU A 6 -4.006 -7.410 0.874 1.00 63.22 H new ATOM 0 HG LEU A 6 -5.003 -9.423 -1.152 1.00 30.43 H new ATOM 0 HD11 LEU A 6 -7.268 -8.927 -0.317 1.00 62.24 H new ATOM 0 HD12 LEU A 6 -6.261 -9.706 0.927 1.00 62.24 H new ATOM 0 HD13 LEU A 6 -6.565 -7.954 0.997 1.00 62.24 H new ATOM 0 HD21 LEU A 6 -6.241 -7.481 -2.029 1.00 22.10 H new ATOM 0 HD22 LEU A 6 -5.497 -6.450 -0.784 1.00 22.10 H new ATOM 0 HD23 LEU A 6 -4.483 -7.203 -2.038 1.00 22.10 H new ATOM 91 N ALA A 7 -0.778 -8.006 1.230 1.00 73.41 N ATOM 92 CA ALA A 7 0.210 -7.192 1.927 1.00 41.34 C ATOM 93 C ALA A 7 1.209 -6.583 0.948 1.00 30.54 C ATOM 94 O ALA A 7 1.779 -5.524 1.206 1.00 52.11 O ATOM 95 CB ALA A 7 0.935 -8.023 2.975 1.00 73.13 C ATOM 0 H ALA A 7 -0.781 -8.989 1.500 1.00 73.41 H new ATOM 0 HA ALA A 7 -0.314 -6.377 2.425 1.00 41.34 H new ATOM 0 HB1 ALA A 7 1.670 -7.402 3.487 1.00 73.13 H new ATOM 0 HB2 ALA A 7 0.215 -8.405 3.699 1.00 73.13 H new ATOM 0 HB3 ALA A 7 1.441 -8.858 2.491 1.00 73.13 H new ATOM 101 N LYS A 8 1.417 -7.262 -0.176 1.00 21.03 N ATOM 102 CA LYS A 8 2.346 -6.788 -1.194 1.00 74.51 C ATOM 103 C LYS A 8 1.913 -5.432 -1.739 1.00 11.15 C ATOM 104 O LYS A 8 2.708 -4.709 -2.338 1.00 52.25 O ATOM 105 CB LYS A 8 2.442 -7.802 -2.337 1.00 14.51 C ATOM 106 CG LYS A 8 3.853 -7.990 -2.868 1.00 42.40 C ATOM 107 CD LYS A 8 3.939 -9.173 -3.817 1.00 64.13 C ATOM 108 CE LYS A 8 4.162 -10.475 -3.064 1.00 34.43 C ATOM 109 NZ LYS A 8 5.537 -10.560 -2.498 1.00 31.50 N ATOM 0 H LYS A 8 0.954 -8.142 -0.404 1.00 21.03 H new ATOM 0 HA LYS A 8 3.326 -6.676 -0.731 1.00 74.51 H new ATOM 0 HB2 LYS A 8 2.062 -8.763 -1.991 1.00 14.51 H new ATOM 0 HB3 LYS A 8 1.796 -7.479 -3.153 1.00 14.51 H new ATOM 0 HG2 LYS A 8 4.172 -7.085 -3.384 1.00 42.40 H new ATOM 0 HG3 LYS A 8 4.539 -8.140 -2.035 1.00 42.40 H new ATOM 0 HD2 LYS A 8 3.020 -9.241 -4.400 1.00 64.13 H new ATOM 0 HD3 LYS A 8 4.754 -9.016 -4.524 1.00 64.13 H new ATOM 0 HE2 LYS A 8 3.432 -10.558 -2.259 1.00 34.43 H new ATOM 0 HE3 LYS A 8 3.993 -11.317 -3.736 1.00 34.43 H new ATOM 0 HZ1 LYS A 8 5.763 -11.552 -2.282 1.00 31.50 H new ATOM 0 HZ2 LYS A 8 6.221 -10.192 -3.190 1.00 31.50 H new ATOM 0 HZ3 LYS A 8 5.589 -9.995 -1.626 1.00 31.50 H new ATOM 123 N VAL A 9 0.646 -5.091 -1.525 1.00 2.35 N ATOM 124 CA VAL A 9 0.106 -3.819 -1.993 1.00 62.32 C ATOM 125 C VAL A 9 -0.738 -3.151 -0.914 1.00 12.04 C ATOM 126 O VAL A 9 -1.859 -2.712 -1.172 1.00 73.34 O ATOM 127 CB VAL A 9 -0.750 -4.005 -3.259 1.00 11.25 C ATOM 128 CG1 VAL A 9 -0.981 -2.669 -3.949 1.00 43.13 C ATOM 129 CG2 VAL A 9 -0.094 -4.997 -4.206 1.00 13.31 C ATOM 0 H VAL A 9 -0.026 -5.678 -1.030 1.00 2.35 H new ATOM 0 HA VAL A 9 0.957 -3.181 -2.231 1.00 62.32 H new ATOM 0 HB VAL A 9 -1.719 -4.407 -2.964 1.00 11.25 H new ATOM 0 HG11 VAL A 9 -1.588 -2.821 -4.842 1.00 43.13 H new ATOM 0 HG12 VAL A 9 -1.499 -1.993 -3.269 1.00 43.13 H new ATOM 0 HG13 VAL A 9 -0.022 -2.235 -4.232 1.00 43.13 H new ATOM 0 HG21 VAL A 9 -0.713 -5.116 -5.095 1.00 13.31 H new ATOM 0 HG22 VAL A 9 0.890 -4.627 -4.496 1.00 13.31 H new ATOM 0 HG23 VAL A 9 0.013 -5.960 -3.707 1.00 13.31 H new ATOM 139 N ALA A 10 -0.193 -3.077 0.295 1.00 24.33 N ATOM 140 CA ALA A 10 -0.896 -2.460 1.414 1.00 51.15 C ATOM 141 C ALA A 10 0.079 -2.038 2.509 1.00 11.24 C ATOM 142 O ALA A 10 0.461 -2.880 3.298 1.00 32.42 O ATOM 143 CB ALA A 10 -1.939 -3.414 1.973 1.00 20.34 C ATOM 0 H ALA A 10 0.733 -3.436 0.525 1.00 24.33 H new ATOM 0 HA ALA A 10 -1.399 -1.565 1.046 1.00 51.15 H new ATOM 0 HB1 ALA A 10 -2.456 -2.940 2.808 1.00 20.34 H new ATOM 0 HB2 ALA A 10 -2.660 -3.662 1.194 1.00 20.34 H new ATOM 0 HB3 ALA A 10 -1.451 -4.325 2.319 1.00 20.34 H new HETATM 149 N I4G A 11 0.499 -0.553 2.513 1.00 44.04 N HETATM 150 CB I4G A 11 -0.001 0.415 1.527 1.00 13.43 C HETATM 151 CG I4G A 11 -1.207 1.221 2.075 1.00 64.02 C HETATM 152 CD1 I4G A 11 -1.992 1.912 0.934 1.00 20.50 C HETATM 153 CD2 I4G A 11 -2.148 0.285 2.860 1.00 74.23 C HETATM 154 CA I4G A 11 1.527 -0.010 3.419 1.00 30.22 C HETATM 155 C I4G A 11 2.666 0.702 2.732 1.00 33.23 C HETATM 156 O I4G A 11 3.193 1.708 3.207 1.00 42.11 O ATOM 168 N HIS A 12 3.030 0.177 1.567 1.00 75.03 N ATOM 169 CA HIS A 12 4.094 0.767 0.761 1.00 33.33 C ATOM 170 C HIS A 12 3.515 1.544 -0.418 1.00 32.35 C ATOM 171 O HIS A 12 4.170 2.422 -0.978 1.00 21.11 O ATOM 172 CB HIS A 12 5.042 -0.320 0.254 1.00 34.42 C ATOM 173 CG HIS A 12 4.568 -0.991 -0.999 1.00 72.34 C ATOM 174 ND1 HIS A 12 5.350 -1.113 -2.128 1.00 30.51 N ATOM 175 CD2 HIS A 12 3.386 -1.579 -1.296 1.00 71.41 C ATOM 176 CE1 HIS A 12 4.668 -1.747 -3.066 1.00 51.24 C ATOM 177 NE2 HIS A 12 3.474 -2.041 -2.586 1.00 42.13 N ATOM 0 H HIS A 12 2.604 -0.656 1.159 1.00 75.03 H new ATOM 0 HA HIS A 12 4.652 1.459 1.391 1.00 33.33 H new ATOM 0 HB2 HIS A 12 6.022 0.120 0.072 1.00 34.42 H new ATOM 0 HB3 HIS A 12 5.170 -1.072 1.033 1.00 34.42 H new ATOM 0 HD1 HIS A 12 6.305 -0.768 -2.224 1.00 30.51 H new ATOM 0 HD2 HIS A 12 2.532 -1.668 -0.640 1.00 71.41 H new ATOM 0 HE1 HIS A 12 5.027 -1.984 -4.057 1.00 51.24 H new ATOM 185 N VAL A 13 2.282 1.213 -0.790 1.00 1.34 N ATOM 186 CA VAL A 13 1.614 1.880 -1.902 1.00 64.24 C ATOM 187 C VAL A 13 1.570 3.389 -1.692 1.00 22.12 C ATOM 188 O VAL A 13 1.908 4.162 -2.589 1.00 24.13 O ATOM 189 CB VAL A 13 0.178 1.356 -2.090 1.00 23.11 C ATOM 190 CG1 VAL A 13 -0.547 2.157 -3.161 1.00 63.50 C ATOM 191 CG2 VAL A 13 0.192 -0.125 -2.437 1.00 5.11 C ATOM 0 H VAL A 13 1.726 0.487 -0.338 1.00 1.34 H new ATOM 0 HA VAL A 13 2.194 1.658 -2.798 1.00 64.24 H new ATOM 0 HB VAL A 13 -0.361 1.480 -1.151 1.00 23.11 H new ATOM 0 HG11 VAL A 13 -1.560 1.772 -3.280 1.00 63.50 H new ATOM 0 HG12 VAL A 13 -0.589 3.205 -2.865 1.00 63.50 H new ATOM 0 HG13 VAL A 13 -0.012 2.068 -4.106 1.00 63.50 H new ATOM 0 HG21 VAL A 13 -0.831 -0.478 -2.566 1.00 5.11 H new ATOM 0 HG22 VAL A 13 0.748 -0.277 -3.362 1.00 5.11 H new ATOM 0 HG23 VAL A 13 0.669 -0.683 -1.631 1.00 5.11 H new ATOM 201 N VAL A 14 1.152 3.803 -0.500 1.00 24.33 N ATOM 202 CA VAL A 14 1.064 5.220 -0.170 1.00 70.43 C ATOM 203 C VAL A 14 2.371 5.939 -0.488 1.00 45.13 C ATOM 204 O VAL A 14 2.374 6.982 -1.141 1.00 25.20 O ATOM 205 CB VAL A 14 0.725 5.431 1.318 1.00 24.41 C ATOM 206 CG1 VAL A 14 0.702 6.913 1.656 1.00 44.15 C ATOM 207 CG2 VAL A 14 -0.607 4.778 1.657 1.00 73.52 C ATOM 0 H VAL A 14 0.869 3.176 0.253 1.00 24.33 H new ATOM 0 HA VAL A 14 0.263 5.638 -0.780 1.00 70.43 H new ATOM 0 HB VAL A 14 1.501 4.958 1.920 1.00 24.41 H new ATOM 0 HG11 VAL A 14 0.461 7.042 2.711 1.00 44.15 H new ATOM 0 HG12 VAL A 14 1.680 7.348 1.452 1.00 44.15 H new ATOM 0 HG13 VAL A 14 -0.052 7.413 1.048 1.00 44.15 H new ATOM 0 HG21 VAL A 14 -0.832 4.936 2.712 1.00 73.52 H new ATOM 0 HG22 VAL A 14 -1.395 5.221 1.048 1.00 73.52 H new ATOM 0 HG23 VAL A 14 -0.550 3.708 1.455 1.00 73.52 H new ATOM 217 N GLY A 15 3.480 5.374 -0.021 1.00 45.43 N ATOM 218 CA GLY A 15 4.779 5.976 -0.266 1.00 30.34 C ATOM 219 C GLY A 15 5.053 6.180 -1.743 1.00 4.52 C ATOM 220 O GLY A 15 5.864 7.027 -2.119 1.00 25.41 O ATOM 0 H GLY A 15 3.503 4.511 0.522 1.00 45.43 H new ATOM 0 HA2 GLY A 15 4.834 6.936 0.247 1.00 30.34 H new ATOM 0 HA3 GLY A 15 5.556 5.342 0.161 1.00 30.34 H new ATOM 224 N ALA A 16 4.376 5.404 -2.582 1.00 1.40 N ATOM 225 CA ALA A 16 4.550 5.506 -4.026 1.00 70.12 C ATOM 226 C ALA A 16 3.564 6.499 -4.630 1.00 34.34 C ATOM 227 O ALA A 16 3.956 7.428 -5.336 1.00 70.24 O ATOM 228 CB ALA A 16 4.390 4.138 -4.674 1.00 53.21 C ATOM 0 H ALA A 16 3.702 4.698 -2.287 1.00 1.40 H new ATOM 0 HA ALA A 16 5.558 5.873 -4.221 1.00 70.12 H new ATOM 0 HB1 ALA A 16 4.522 4.228 -5.752 1.00 53.21 H new ATOM 0 HB2 ALA A 16 5.139 3.455 -4.272 1.00 53.21 H new ATOM 0 HB3 ALA A 16 3.394 3.749 -4.462 1.00 53.21 H new ATOM 234 N ILE A 17 2.280 6.296 -4.349 1.00 73.35 N ATOM 235 CA ILE A 17 1.238 7.173 -4.865 1.00 10.15 C ATOM 236 C ILE A 17 1.498 8.624 -4.475 1.00 64.35 C ATOM 237 O ILE A 17 1.217 9.544 -5.242 1.00 42.51 O ATOM 238 CB ILE A 17 -0.153 6.757 -4.353 1.00 32.12 C ATOM 239 CG1 ILE A 17 -0.471 5.322 -4.780 1.00 55.24 C ATOM 240 CG2 ILE A 17 -1.217 7.716 -4.868 1.00 51.24 C ATOM 241 CD1 ILE A 17 -1.829 4.842 -4.321 1.00 32.23 C ATOM 0 H ILE A 17 1.938 5.532 -3.767 1.00 73.35 H new ATOM 0 HA ILE A 17 1.258 7.082 -5.951 1.00 10.15 H new ATOM 0 HB ILE A 17 -0.149 6.800 -3.264 1.00 32.12 H new ATOM 0 HG12 ILE A 17 -0.419 5.255 -5.867 1.00 55.24 H new ATOM 0 HG13 ILE A 17 0.294 4.655 -4.383 1.00 55.24 H new ATOM 0 HG21 ILE A 17 -2.195 7.408 -4.497 1.00 51.24 H new ATOM 0 HG22 ILE A 17 -0.998 8.725 -4.518 1.00 51.24 H new ATOM 0 HG23 ILE A 17 -1.222 7.703 -5.958 1.00 51.24 H new ATOM 0 HD11 ILE A 17 -1.986 3.818 -4.659 1.00 32.23 H new ATOM 0 HD12 ILE A 17 -1.878 4.876 -3.233 1.00 32.23 H new ATOM 0 HD13 ILE A 17 -2.603 5.485 -4.740 1.00 32.23 H new ATOM 253 N ALA A 18 2.037 8.821 -3.276 1.00 53.25 N ATOM 254 CA ALA A 18 2.339 10.160 -2.785 1.00 60.45 C ATOM 255 C ALA A 18 3.555 10.745 -3.496 1.00 73.11 C ATOM 256 O ALA A 18 3.810 11.946 -3.422 1.00 11.41 O ATOM 257 CB ALA A 18 2.569 10.131 -1.281 1.00 63.31 C ATOM 0 H ALA A 18 2.273 8.070 -2.627 1.00 53.25 H new ATOM 0 HA ALA A 18 1.483 10.800 -2.999 1.00 60.45 H new ATOM 0 HB1 ALA A 18 2.794 11.137 -0.928 1.00 63.31 H new ATOM 0 HB2 ALA A 18 1.672 9.763 -0.783 1.00 63.31 H new ATOM 0 HB3 ALA A 18 3.406 9.471 -1.054 1.00 63.31 H new ATOM 263 N GLU A 19 4.302 9.886 -4.184 1.00 40.31 N ATOM 264 CA GLU A 19 5.492 10.319 -4.907 1.00 50.31 C ATOM 265 C GLU A 19 5.112 11.118 -6.150 1.00 51.35 C ATOM 266 O GLU A 19 5.630 12.211 -6.382 1.00 50.13 O ATOM 267 CB GLU A 19 6.343 9.111 -5.304 1.00 5.05 C ATOM 268 CG GLU A 19 7.823 9.427 -5.440 1.00 2.51 C ATOM 269 CD GLU A 19 8.329 9.247 -6.857 1.00 33.20 C ATOM 270 OE1 GLU A 19 8.302 8.102 -7.356 1.00 51.22 O ATOM 271 OE2 GLU A 19 8.753 10.250 -7.469 1.00 70.50 O ATOM 0 H GLU A 19 4.104 8.888 -4.256 1.00 40.31 H new ATOM 0 HA GLU A 19 6.073 10.962 -4.246 1.00 50.31 H new ATOM 0 HB2 GLU A 19 6.215 8.326 -4.559 1.00 5.05 H new ATOM 0 HB3 GLU A 19 5.976 8.714 -6.251 1.00 5.05 H new ATOM 0 HG2 GLU A 19 8.002 10.454 -5.122 1.00 2.51 H new ATOM 0 HG3 GLU A 19 8.392 8.782 -4.770 1.00 2.51 H new ATOM 278 N HIS A 20 4.205 10.564 -6.948 1.00 72.12 N ATOM 279 CA HIS A 20 3.756 11.224 -8.169 1.00 10.14 C ATOM 280 C HIS A 20 2.745 12.323 -7.852 1.00 73.13 C ATOM 281 O HIS A 20 2.568 13.260 -8.630 1.00 45.23 O ATOM 282 CB HIS A 20 3.135 10.205 -9.125 1.00 15.20 C ATOM 283 CG HIS A 20 1.676 9.965 -8.882 1.00 54.23 C ATOM 284 ND1 HIS A 20 0.681 10.693 -9.499 1.00 13.04 N ATOM 285 CD2 HIS A 20 1.047 9.071 -8.084 1.00 55.32 C ATOM 286 CE1 HIS A 20 -0.497 10.258 -9.090 1.00 31.42 C ATOM 287 NE2 HIS A 20 -0.303 9.273 -8.231 1.00 41.12 N ATOM 0 H HIS A 20 3.767 9.660 -6.771 1.00 72.12 H new ATOM 0 HA HIS A 20 4.623 11.679 -8.647 1.00 10.14 H new ATOM 0 HB2 HIS A 20 3.272 10.550 -10.150 1.00 15.20 H new ATOM 0 HB3 HIS A 20 3.670 9.260 -9.033 1.00 15.20 H new ATOM 0 HD1 HIS A 20 0.831 11.449 -10.167 1.00 13.04 H new ATOM 0 HD2 HIS A 20 1.519 8.336 -7.450 1.00 55.32 H new ATOM 0 HE1 HIS A 20 -1.456 10.642 -9.404 1.00 31.42 H new ATOM 295 N PHE A 21 2.085 12.199 -6.706 1.00 3.43 N ATOM 296 CA PHE A 21 1.091 13.181 -6.287 1.00 2.30 C ATOM 297 C PHE A 21 1.637 14.066 -5.170 1.00 12.01 C ATOM 298 O PHE A 21 0.908 14.630 -4.392 1.00 42.41 O ATOM 299 CB PHE A 21 -0.185 12.478 -5.819 1.00 43.22 C ATOM 300 CG PHE A 21 -1.444 13.132 -6.312 1.00 20.20 C ATOM 301 CD1 PHE A 21 -1.708 13.221 -7.669 1.00 50.21 C ATOM 302 CD2 PHE A 21 -2.365 13.656 -5.419 1.00 65.33 C ATOM 303 CE1 PHE A 21 -2.866 13.822 -8.127 1.00 70.32 C ATOM 304 CE2 PHE A 21 -3.524 14.257 -5.870 1.00 35.24 C ATOM 305 CZ PHE A 21 -3.775 14.340 -7.226 1.00 2.02 C ATOM 0 H PHE A 21 2.220 11.429 -6.051 1.00 3.43 H new ATOM 0 HA PHE A 21 0.857 13.812 -7.144 1.00 2.30 H new ATOM 0 HB2 PHE A 21 -0.166 11.443 -6.159 1.00 43.22 H new ATOM 0 HB3 PHE A 21 -0.199 12.455 -4.729 1.00 43.22 H new ATOM 0 HD1 PHE A 21 -1.001 12.816 -8.378 1.00 50.21 H new ATOM 0 HD2 PHE A 21 -2.174 13.594 -4.358 1.00 65.33 H new ATOM 0 HE1 PHE A 21 -3.059 13.886 -9.188 1.00 70.32 H new ATOM 0 HE2 PHE A 21 -4.233 14.662 -5.163 1.00 35.24 H new ATOM 0 HZ PHE A 21 -4.681 14.809 -7.581 1.00 2.02 H new HETATM 315 N NH2 A 22 3.148 14.192 -5.095 1.00 2.32 N TER 318 NH2 A 22