USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 158 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 HIS : no HD1:sc= -0.07 X(o=-0.07,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.646 0.045 -1.184 1.00 21.33 N ATOM 2 CA GLY A 1 2.482 -0.168 -2.610 1.00 3.11 C ATOM 3 C GLY A 1 1.829 1.013 -3.301 1.00 32.53 C ATOM 4 O GLY A 1 2.514 1.889 -3.830 1.00 13.02 O ATOM 0 H1 GLY A 1 3.096 -0.790 -0.758 1.00 21.33 H new ATOM 0 H2 GLY A 1 3.244 0.880 -1.024 1.00 21.33 H new ATOM 0 H3 GLY A 1 1.715 0.197 -0.746 1.00 21.33 H new ATOM 0 HA2 GLY A 1 3.457 -0.355 -3.061 1.00 3.11 H new ATOM 0 HA3 GLY A 1 1.878 -1.060 -2.774 1.00 3.11 H new ATOM 8 N LEU A 2 0.501 1.036 -3.298 1.00 54.04 N ATOM 9 CA LEU A 2 -0.247 2.117 -3.931 1.00 44.43 C ATOM 10 C LEU A 2 -0.387 3.307 -2.987 1.00 54.24 C ATOM 11 O LEU A 2 -0.783 4.398 -3.401 1.00 24.43 O ATOM 12 CB LEU A 2 -1.630 1.625 -4.360 1.00 11.12 C ATOM 13 CG LEU A 2 -1.668 0.282 -5.090 1.00 53.44 C ATOM 14 CD1 LEU A 2 -1.887 -0.855 -4.105 1.00 62.32 C ATOM 15 CD2 LEU A 2 -2.756 0.285 -6.155 1.00 1.14 C ATOM 0 H LEU A 2 -0.080 0.319 -2.864 1.00 54.04 H new ATOM 0 HA LEU A 2 0.305 2.440 -4.813 1.00 44.43 H new ATOM 0 HB2 LEU A 2 -2.259 1.551 -3.473 1.00 11.12 H new ATOM 0 HB3 LEU A 2 -2.078 2.380 -5.006 1.00 11.12 H new ATOM 0 HG LEU A 2 -0.707 0.129 -5.581 1.00 53.44 H new ATOM 0 HD11 LEU A 2 -1.911 -1.803 -4.643 1.00 62.32 H new ATOM 0 HD12 LEU A 2 -1.073 -0.870 -3.380 1.00 62.32 H new ATOM 0 HD13 LEU A 2 -2.834 -0.709 -3.585 1.00 62.32 H new ATOM 0 HD21 LEU A 2 -2.769 -0.678 -6.665 1.00 1.14 H new ATOM 0 HD22 LEU A 2 -3.724 0.460 -5.686 1.00 1.14 H new ATOM 0 HD23 LEU A 2 -2.555 1.075 -6.878 1.00 1.14 H new ATOM 27 N PHE A 3 -0.060 3.091 -1.718 1.00 24.21 N ATOM 28 CA PHE A 3 -0.148 4.146 -0.715 1.00 33.41 C ATOM 29 C PHE A 3 0.629 5.382 -1.156 1.00 2.20 C ATOM 30 O PHE A 3 0.309 6.503 -0.763 1.00 52.23 O ATOM 31 CB PHE A 3 0.385 3.646 0.629 1.00 4.44 C ATOM 32 CG PHE A 3 -0.691 3.164 1.560 1.00 43.22 C ATOM 33 CD1 PHE A 3 -1.704 2.339 1.099 1.00 12.15 C ATOM 34 CD2 PHE A 3 -0.688 3.535 2.895 1.00 53.43 C ATOM 35 CE1 PHE A 3 -2.696 1.895 1.953 1.00 21.34 C ATOM 36 CE2 PHE A 3 -1.677 3.094 3.753 1.00 33.35 C ATOM 37 CZ PHE A 3 -2.682 2.271 3.282 1.00 2.42 C ATOM 0 H PHE A 3 0.269 2.195 -1.359 1.00 24.21 H new ATOM 0 HA PHE A 3 -1.197 4.420 -0.603 1.00 33.41 H new ATOM 0 HB2 PHE A 3 1.091 2.835 0.451 1.00 4.44 H new ATOM 0 HB3 PHE A 3 0.939 4.450 1.113 1.00 4.44 H new ATOM 0 HD1 PHE A 3 -1.719 2.040 0.061 1.00 12.15 H new ATOM 0 HD2 PHE A 3 0.096 4.176 3.269 1.00 53.43 H new ATOM 0 HE1 PHE A 3 -3.482 1.254 1.581 1.00 21.34 H new ATOM 0 HE2 PHE A 3 -1.665 3.392 4.791 1.00 33.35 H new ATOM 0 HZ PHE A 3 -3.455 1.923 3.951 1.00 2.42 H new ATOM 47 N GLY A 4 1.654 5.169 -1.975 1.00 64.54 N ATOM 48 CA GLY A 4 2.463 6.274 -2.456 1.00 73.22 C ATOM 49 C GLY A 4 1.992 6.795 -3.799 1.00 52.14 C ATOM 50 O GLY A 4 2.373 7.888 -4.218 1.00 10.44 O ATOM 0 H GLY A 4 1.939 4.250 -2.314 1.00 64.54 H new ATOM 0 HA2 GLY A 4 2.438 7.083 -1.726 1.00 73.22 H new ATOM 0 HA3 GLY A 4 3.501 5.952 -2.538 1.00 73.22 H new ATOM 54 N VAL A 5 1.161 6.010 -4.479 1.00 3.41 N ATOM 55 CA VAL A 5 0.638 6.399 -5.783 1.00 62.33 C ATOM 56 C VAL A 5 -0.683 7.147 -5.645 1.00 42.00 C ATOM 57 O VAL A 5 -1.049 7.947 -6.507 1.00 74.43 O ATOM 58 CB VAL A 5 0.428 5.172 -6.691 1.00 43.44 C ATOM 59 CG1 VAL A 5 0.079 5.609 -8.106 1.00 71.10 C ATOM 60 CG2 VAL A 5 1.667 4.289 -6.688 1.00 13.02 C ATOM 0 H VAL A 5 0.836 5.102 -4.148 1.00 3.41 H new ATOM 0 HA VAL A 5 1.378 7.057 -6.238 1.00 62.33 H new ATOM 0 HB VAL A 5 -0.406 4.590 -6.299 1.00 43.44 H new ATOM 0 HG11 VAL A 5 -0.066 4.729 -8.733 1.00 71.10 H new ATOM 0 HG12 VAL A 5 -0.838 6.198 -8.089 1.00 71.10 H new ATOM 0 HG13 VAL A 5 0.891 6.214 -8.511 1.00 71.10 H new ATOM 0 HG21 VAL A 5 1.501 3.427 -7.334 1.00 13.02 H new ATOM 0 HG22 VAL A 5 2.521 4.859 -7.055 1.00 13.02 H new ATOM 0 HG23 VAL A 5 1.868 3.948 -5.673 1.00 13.02 H new ATOM 70 N LEU A 6 -1.394 6.883 -4.555 1.00 14.23 N ATOM 71 CA LEU A 6 -2.676 7.532 -4.302 1.00 11.40 C ATOM 72 C LEU A 6 -2.479 8.874 -3.604 1.00 43.32 C ATOM 73 O LEU A 6 -3.309 9.775 -3.723 1.00 20.24 O ATOM 74 CB LEU A 6 -3.569 6.628 -3.450 1.00 41.23 C ATOM 75 CG LEU A 6 -4.962 7.171 -3.129 1.00 72.55 C ATOM 76 CD1 LEU A 6 -6.013 6.088 -3.319 1.00 71.20 C ATOM 77 CD2 LEU A 6 -5.008 7.718 -1.710 1.00 63.04 C ATOM 0 H LEU A 6 -1.105 6.224 -3.832 1.00 14.23 H new ATOM 0 HA LEU A 6 -3.160 7.710 -5.262 1.00 11.40 H new ATOM 0 HB2 LEU A 6 -3.683 5.674 -3.965 1.00 41.23 H new ATOM 0 HB3 LEU A 6 -3.055 6.424 -2.511 1.00 41.23 H new ATOM 0 HG LEU A 6 -5.181 7.987 -3.818 1.00 72.55 H new ATOM 0 HD11 LEU A 6 -6.998 6.492 -3.086 1.00 71.20 H new ATOM 0 HD12 LEU A 6 -5.997 5.743 -4.353 1.00 71.20 H new ATOM 0 HD13 LEU A 6 -5.798 5.251 -2.654 1.00 71.20 H new ATOM 0 HD21 LEU A 6 -6.007 8.100 -1.500 1.00 63.04 H new ATOM 0 HD22 LEU A 6 -4.768 6.922 -1.005 1.00 63.04 H new ATOM 0 HD23 LEU A 6 -4.282 8.525 -1.607 1.00 63.04 H new ATOM 89 N ALA A 7 -1.373 9.001 -2.878 1.00 64.23 N ATOM 90 CA ALA A 7 -1.064 10.234 -2.165 1.00 62.02 C ATOM 91 C ALA A 7 -0.455 11.272 -3.102 1.00 25.13 C ATOM 92 O ALA A 7 -0.746 12.464 -2.999 1.00 22.35 O ATOM 93 CB ALA A 7 -0.122 9.951 -1.004 1.00 72.41 C ATOM 0 H ALA A 7 -0.676 8.265 -2.768 1.00 64.23 H new ATOM 0 HA ALA A 7 -1.996 10.640 -1.771 1.00 62.02 H new ATOM 0 HB1 ALA A 7 0.100 10.881 -0.481 1.00 72.41 H new ATOM 0 HB2 ALA A 7 -0.594 9.251 -0.315 1.00 72.41 H new ATOM 0 HB3 ALA A 7 0.804 9.518 -1.384 1.00 72.41 H new ATOM 99 N LYS A 8 0.394 10.812 -4.015 1.00 54.03 N ATOM 100 CA LYS A 8 1.044 11.700 -4.971 1.00 64.14 C ATOM 101 C LYS A 8 0.013 12.497 -5.763 1.00 52.20 C ATOM 102 O LYS A 8 0.296 13.596 -6.240 1.00 15.53 O ATOM 103 CB LYS A 8 1.926 10.894 -5.928 1.00 51.35 C ATOM 104 CG LYS A 8 1.140 10.103 -6.959 1.00 75.03 C ATOM 105 CD LYS A 8 1.075 10.832 -8.291 1.00 60.41 C ATOM 106 CE LYS A 8 0.352 10.006 -9.344 1.00 33.32 C ATOM 107 NZ LYS A 8 1.233 8.958 -9.929 1.00 23.55 N ATOM 0 H LYS A 8 0.648 9.829 -4.113 1.00 54.03 H new ATOM 0 HA LYS A 8 1.667 12.399 -4.413 1.00 64.14 H new ATOM 0 HB2 LYS A 8 2.604 11.574 -6.444 1.00 51.35 H new ATOM 0 HB3 LYS A 8 2.543 10.207 -5.349 1.00 51.35 H new ATOM 0 HG2 LYS A 8 1.603 9.126 -7.100 1.00 75.03 H new ATOM 0 HG3 LYS A 8 0.130 9.926 -6.590 1.00 75.03 H new ATOM 0 HD2 LYS A 8 0.563 11.785 -8.160 1.00 60.41 H new ATOM 0 HD3 LYS A 8 2.085 11.057 -8.634 1.00 60.41 H new ATOM 0 HE2 LYS A 8 -0.524 9.536 -8.898 1.00 33.32 H new ATOM 0 HE3 LYS A 8 -0.007 10.662 -10.137 1.00 33.32 H new ATOM 0 HZ1 LYS A 8 0.703 8.417 -10.642 1.00 23.55 H new ATOM 0 HZ2 LYS A 8 2.057 9.408 -10.377 1.00 23.55 H new ATOM 0 HZ3 LYS A 8 1.555 8.316 -9.177 1.00 23.55 H new ATOM 121 N VAL A 9 -1.185 11.937 -5.898 1.00 70.22 N ATOM 122 CA VAL A 9 -2.260 12.597 -6.630 1.00 23.12 C ATOM 123 C VAL A 9 -2.691 13.882 -5.932 1.00 32.33 C ATOM 124 O VAL A 9 -3.128 14.834 -6.577 1.00 74.00 O ATOM 125 CB VAL A 9 -3.483 11.674 -6.784 1.00 61.23 C ATOM 126 CG1 VAL A 9 -4.553 12.343 -7.633 1.00 13.01 C ATOM 127 CG2 VAL A 9 -3.070 10.339 -7.387 1.00 11.41 C ATOM 0 H VAL A 9 -1.436 11.028 -5.510 1.00 70.22 H new ATOM 0 HA VAL A 9 -1.869 12.837 -7.619 1.00 23.12 H new ATOM 0 HB VAL A 9 -3.902 11.486 -5.795 1.00 61.23 H new ATOM 0 HG11 VAL A 9 -5.410 11.676 -7.731 1.00 13.01 H new ATOM 0 HG12 VAL A 9 -4.868 13.271 -7.156 1.00 13.01 H new ATOM 0 HG13 VAL A 9 -4.149 12.562 -8.621 1.00 13.01 H new ATOM 0 HG21 VAL A 9 -3.946 9.699 -7.489 1.00 11.41 H new ATOM 0 HG22 VAL A 9 -2.626 10.505 -8.368 1.00 11.41 H new ATOM 0 HG23 VAL A 9 -2.341 9.856 -6.736 1.00 11.41 H new ATOM 137 N ALA A 10 -2.565 13.901 -4.609 1.00 2.11 N ATOM 138 CA ALA A 10 -2.939 15.070 -3.823 1.00 13.02 C ATOM 139 C ALA A 10 -2.082 16.276 -4.190 1.00 40.42 C ATOM 140 O ALA A 10 -2.452 17.418 -3.919 1.00 1.31 O ATOM 141 CB ALA A 10 -2.819 14.767 -2.337 1.00 4.34 C ATOM 0 H ALA A 10 -2.207 13.120 -4.059 1.00 2.11 H new ATOM 0 HA ALA A 10 -3.977 15.313 -4.050 1.00 13.02 H new ATOM 0 HB1 ALA A 10 -3.101 15.649 -1.762 1.00 4.34 H new ATOM 0 HB2 ALA A 10 -3.480 13.939 -2.080 1.00 4.34 H new ATOM 0 HB3 ALA A 10 -1.790 14.496 -2.103 1.00 4.34 H new ATOM 147 N ALA A 11 -0.935 16.015 -4.808 1.00 61.03 N ATOM 148 CA ALA A 11 -0.026 17.080 -5.214 1.00 22.31 C ATOM 149 C ALA A 11 -0.354 17.576 -6.618 1.00 4.31 C ATOM 150 O ALA A 11 0.200 18.575 -7.079 1.00 61.12 O ATOM 151 CB ALA A 11 1.416 16.597 -5.146 1.00 13.53 C ATOM 0 H ALA A 11 -0.613 15.075 -5.039 1.00 61.03 H new ATOM 0 HA ALA A 11 -0.151 17.914 -4.524 1.00 22.31 H new ATOM 0 HB1 ALA A 11 2.084 17.402 -5.452 1.00 13.53 H new ATOM 0 HB2 ALA A 11 1.652 16.298 -4.125 1.00 13.53 H new ATOM 0 HB3 ALA A 11 1.546 15.745 -5.813 1.00 13.53 H new ATOM 157 N HIS A 12 -1.257 16.873 -7.294 1.00 24.23 N ATOM 158 CA HIS A 12 -1.658 17.243 -8.646 1.00 60.23 C ATOM 159 C HIS A 12 -2.771 18.286 -8.617 1.00 32.34 C ATOM 160 O HIS A 12 -3.526 18.298 -7.664 1.00 74.12 O ATOM 161 CB HIS A 12 -2.121 16.008 -9.419 1.00 60.44 C ATOM 162 CG HIS A 12 -1.203 15.623 -10.539 1.00 33.22 C ATOM 163 ND1 HIS A 12 -1.530 15.783 -11.869 1.00 1.42 N ATOM 164 CD2 HIS A 12 0.038 15.083 -10.520 1.00 50.33 C ATOM 165 CE1 HIS A 12 -0.530 15.358 -12.620 1.00 31.31 C ATOM 166 NE2 HIS A 12 0.434 14.928 -11.826 1.00 1.21 N ATOM 0 H HIS A 12 -1.725 16.044 -6.927 1.00 24.23 H new ATOM 0 HA HIS A 12 -0.793 17.675 -9.149 1.00 60.23 H new ATOM 0 HB2 HIS A 12 -2.210 15.169 -8.728 1.00 60.44 H new ATOM 0 HB3 HIS A 12 -3.116 16.195 -9.823 1.00 60.44 H new ATOM 0 HD2 HIS A 12 0.610 14.823 -9.642 1.00 50.33 H new ATOM 0 HE1 HIS A 12 -0.505 15.361 -13.700 1.00 31.31 H new ATOM 0 HE2 HIS A 12 1.327 14.543 -12.133 1.00 1.21 H new HETATM 174 N I4G A 13 -2.836 19.248 -9.822 1.00 0.22 N HETATM 175 CB I4G A 13 -1.889 19.179 -10.944 1.00 21.14 C HETATM 176 CG I4G A 13 -0.677 20.121 -10.730 1.00 23.44 C HETATM 177 CD1 I4G A 13 0.663 19.354 -10.846 1.00 71.12 C HETATM 178 CD2 I4G A 13 -0.713 21.262 -11.765 1.00 61.23 C HETATM 179 CA I4G A 13 -3.765 20.390 -9.890 1.00 50.22 C HETATM 180 C I4G A 13 -4.852 20.262 -10.929 1.00 34.31 C HETATM 181 O I4G A 13 -5.078 19.203 -11.515 1.00 61.11 O ATOM 193 N VAL A 14 -5.520 21.383 -11.180 1.00 11.54 N ATOM 194 CA VAL A 14 -6.579 21.436 -12.181 1.00 25.40 C ATOM 195 C VAL A 14 -6.292 22.505 -13.229 1.00 3.44 C ATOM 196 O VAL A 14 -7.119 22.776 -14.098 1.00 34.23 O ATOM 197 CB VAL A 14 -7.948 21.719 -11.536 1.00 31.32 C ATOM 198 CG1 VAL A 14 -8.031 23.165 -11.071 1.00 71.24 C ATOM 199 CG2 VAL A 14 -9.072 21.397 -12.509 1.00 41.44 C ATOM 0 H VAL A 14 -5.346 22.268 -10.703 1.00 11.54 H new ATOM 0 HA VAL A 14 -6.608 20.458 -12.662 1.00 25.40 H new ATOM 0 HB VAL A 14 -8.059 21.076 -10.663 1.00 31.32 H new ATOM 0 HG11 VAL A 14 -9.006 23.346 -10.618 1.00 71.24 H new ATOM 0 HG12 VAL A 14 -7.248 23.357 -10.337 1.00 71.24 H new ATOM 0 HG13 VAL A 14 -7.899 23.830 -11.925 1.00 71.24 H new ATOM 0 HG21 VAL A 14 -10.032 21.603 -12.036 1.00 41.44 H new ATOM 0 HG22 VAL A 14 -8.968 22.013 -13.402 1.00 41.44 H new ATOM 0 HG23 VAL A 14 -9.023 20.344 -12.787 1.00 41.44 H new ATOM 209 N GLY A 15 -5.112 23.112 -13.140 1.00 65.40 N ATOM 210 CA GLY A 15 -4.736 24.145 -14.087 1.00 4.22 C ATOM 211 C GLY A 15 -4.209 23.575 -15.389 1.00 1.12 C ATOM 212 O GLY A 15 -4.487 24.106 -16.464 1.00 22.42 O ATOM 0 H GLY A 15 -4.410 22.907 -12.429 1.00 65.40 H new ATOM 0 HA2 GLY A 15 -5.601 24.776 -14.294 1.00 4.22 H new ATOM 0 HA3 GLY A 15 -3.975 24.784 -13.639 1.00 4.22 H new ATOM 216 N ALA A 16 -3.445 22.492 -15.293 1.00 3.15 N ATOM 217 CA ALA A 16 -2.878 21.850 -16.472 1.00 31.31 C ATOM 218 C ALA A 16 -3.973 21.424 -17.444 1.00 63.23 C ATOM 219 O ALA A 16 -3.862 21.640 -18.651 1.00 41.15 O ATOM 220 CB ALA A 16 -2.034 20.650 -16.066 1.00 14.54 C ATOM 0 H ALA A 16 -3.204 22.041 -14.410 1.00 3.15 H new ATOM 0 HA ALA A 16 -2.240 22.574 -16.978 1.00 31.31 H new ATOM 0 HB1 ALA A 16 -1.617 20.180 -16.957 1.00 14.54 H new ATOM 0 HB2 ALA A 16 -1.223 20.979 -15.416 1.00 14.54 H new ATOM 0 HB3 ALA A 16 -2.657 19.930 -15.534 1.00 14.54 H new ATOM 226 N ILE A 17 -5.028 20.817 -16.911 1.00 41.33 N ATOM 227 CA ILE A 17 -6.142 20.362 -17.733 1.00 34.31 C ATOM 228 C ILE A 17 -6.783 21.524 -18.483 1.00 54.12 C ATOM 229 O ILE A 17 -7.135 21.401 -19.656 1.00 64.22 O ATOM 230 CB ILE A 17 -7.217 19.658 -16.883 1.00 54.44 C ATOM 231 CG1 ILE A 17 -6.588 18.542 -16.048 1.00 34.50 C ATOM 232 CG2 ILE A 17 -8.318 19.104 -17.775 1.00 54.23 C ATOM 233 CD1 ILE A 17 -7.581 17.810 -15.172 1.00 72.32 C ATOM 0 H ILE A 17 -5.135 20.629 -15.914 1.00 41.33 H new ATOM 0 HA ILE A 17 -5.734 19.651 -18.451 1.00 34.31 H new ATOM 0 HB ILE A 17 -7.659 20.388 -16.205 1.00 54.44 H new ATOM 0 HG12 ILE A 17 -6.108 17.826 -16.715 1.00 34.50 H new ATOM 0 HG13 ILE A 17 -5.805 18.967 -15.420 1.00 34.50 H new ATOM 0 HG21 ILE A 17 -9.070 18.610 -17.160 1.00 54.23 H new ATOM 0 HG22 ILE A 17 -8.782 19.920 -18.330 1.00 54.23 H new ATOM 0 HG23 ILE A 17 -7.892 18.385 -18.475 1.00 54.23 H new ATOM 0 HD11 ILE A 17 -7.065 17.033 -14.608 1.00 72.32 H new ATOM 0 HD12 ILE A 17 -8.043 18.514 -14.480 1.00 72.32 H new ATOM 0 HD13 ILE A 17 -8.351 17.356 -15.796 1.00 72.32 H new ATOM 245 N ALA A 18 -6.931 22.654 -17.799 1.00 33.44 N ATOM 246 CA ALA A 18 -7.526 23.840 -18.401 1.00 73.12 C ATOM 247 C ALA A 18 -6.589 24.461 -19.431 1.00 50.32 C ATOM 248 O ALA A 18 -7.036 25.095 -20.387 1.00 24.12 O ATOM 249 CB ALA A 18 -7.881 24.857 -17.326 1.00 61.42 C ATOM 0 H ALA A 18 -6.647 22.773 -16.827 1.00 33.44 H new ATOM 0 HA ALA A 18 -8.439 23.538 -18.914 1.00 73.12 H new ATOM 0 HB1 ALA A 18 -8.325 25.738 -17.791 1.00 61.42 H new ATOM 0 HB2 ALA A 18 -8.594 24.416 -16.629 1.00 61.42 H new ATOM 0 HB3 ALA A 18 -6.979 25.147 -16.787 1.00 61.42 H new ATOM 255 N GLU A 19 -5.288 24.276 -19.229 1.00 33.30 N ATOM 256 CA GLU A 19 -4.289 24.820 -20.141 1.00 1.35 C ATOM 257 C GLU A 19 -4.242 24.019 -21.438 1.00 60.22 C ATOM 258 O GLU A 19 -3.780 24.511 -22.468 1.00 62.54 O ATOM 259 CB GLU A 19 -2.909 24.821 -19.479 1.00 13.33 C ATOM 260 CG GLU A 19 -2.255 26.192 -19.438 1.00 22.12 C ATOM 261 CD GLU A 19 -2.330 26.833 -18.066 1.00 2.51 C ATOM 262 OE1 GLU A 19 -3.359 27.475 -17.767 1.00 61.01 O ATOM 263 OE2 GLU A 19 -1.360 26.695 -17.292 1.00 32.35 O ATOM 0 H GLU A 19 -4.902 23.754 -18.442 1.00 33.30 H new ATOM 0 HA GLU A 19 -4.572 25.846 -20.378 1.00 1.35 H new ATOM 0 HB2 GLU A 19 -3.003 24.442 -18.461 1.00 13.33 H new ATOM 0 HB3 GLU A 19 -2.257 24.133 -20.016 1.00 13.33 H new ATOM 0 HG2 GLU A 19 -1.210 26.101 -19.736 1.00 22.12 H new ATOM 0 HG3 GLU A 19 -2.739 26.843 -20.166 1.00 22.12 H new ATOM 270 N HIS A 20 -4.723 22.781 -21.380 1.00 51.02 N ATOM 271 CA HIS A 20 -4.737 21.910 -22.550 1.00 45.33 C ATOM 272 C HIS A 20 -5.765 22.388 -23.571 1.00 71.21 C ATOM 273 O HIS A 20 -5.483 22.454 -24.768 1.00 3.24 O ATOM 274 CB HIS A 20 -5.041 20.470 -22.137 1.00 54.21 C ATOM 275 CG HIS A 20 -3.822 19.680 -21.776 1.00 23.24 C ATOM 276 ND1 HIS A 20 -2.708 19.601 -22.585 1.00 55.25 N ATOM 277 CD2 HIS A 20 -3.543 18.932 -20.682 1.00 74.34 C ATOM 278 CE1 HIS A 20 -1.799 18.838 -22.007 1.00 21.51 C ATOM 279 NE2 HIS A 20 -2.281 18.419 -20.850 1.00 63.05 N ATOM 0 H HIS A 20 -5.108 22.359 -20.535 1.00 51.02 H new ATOM 0 HA HIS A 20 -3.750 21.946 -23.011 1.00 45.33 H new ATOM 0 HB2 HIS A 20 -5.722 20.481 -21.286 1.00 54.21 H new ATOM 0 HB3 HIS A 20 -5.560 19.968 -22.954 1.00 54.21 H new ATOM 0 HD2 HIS A 20 -4.193 18.769 -19.835 1.00 74.34 H new ATOM 0 HE1 HIS A 20 -0.827 18.597 -22.411 1.00 21.51 H new ATOM 0 HE2 HIS A 20 -1.794 17.813 -20.189 1.00 63.05 H new ATOM 287 N PHE A 21 -6.959 22.719 -23.090 1.00 70.45 N ATOM 288 CA PHE A 21 -8.030 23.188 -23.961 1.00 53.33 C ATOM 289 C PHE A 21 -8.161 24.707 -23.893 1.00 4.02 C ATOM 290 O PHE A 21 -7.859 25.414 -24.824 1.00 25.54 O ATOM 291 CB PHE A 21 -9.357 22.533 -23.572 1.00 11.23 C ATOM 292 CG PHE A 21 -9.347 21.037 -23.699 1.00 21.32 C ATOM 293 CD1 PHE A 21 -9.700 20.427 -24.892 1.00 41.11 C ATOM 294 CD2 PHE A 21 -8.984 20.239 -22.625 1.00 42.44 C ATOM 295 CE1 PHE A 21 -9.692 19.050 -25.011 1.00 50.33 C ATOM 296 CE2 PHE A 21 -8.974 18.862 -22.739 1.00 24.11 C ATOM 297 CZ PHE A 21 -9.327 18.267 -23.934 1.00 33.31 C ATOM 0 H PHE A 21 -7.209 22.671 -22.102 1.00 70.45 H new ATOM 0 HA PHE A 21 -7.781 22.908 -24.984 1.00 53.33 H new ATOM 0 HB2 PHE A 21 -9.597 22.801 -22.543 1.00 11.23 H new ATOM 0 HB3 PHE A 21 -10.151 22.938 -24.200 1.00 11.23 H new ATOM 0 HD1 PHE A 21 -9.985 21.034 -25.738 1.00 41.11 H new ATOM 0 HD2 PHE A 21 -8.706 20.699 -21.688 1.00 42.44 H new ATOM 0 HE1 PHE A 21 -9.971 18.587 -25.946 1.00 50.33 H new ATOM 0 HE2 PHE A 21 -8.690 18.252 -21.894 1.00 24.11 H new ATOM 0 HZ PHE A 21 -9.318 17.191 -24.026 1.00 33.31 H new HETATM 307 N NH2 A 22 -8.691 25.275 -22.590 1.00 32.54 N TER 310 NH2 A 22