USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 153 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 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= -2.61! K(o=-2.6!,f=-1) USER MOD Single : A 67 GLN : amide:sc= -1.88! K(o=-1.9!,f=-0.65) USER MOD Single : A 70 MET CE :methyl 161:sc= -4.76! (180deg=-5.27!) USER MOD Single : A 71 LYS NZ :NH3+ 174:sc=-0.00135 (180deg=-0.0764) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 73 N ALA A 57 -3.583 7.684 5.569 1.00 1.42 N ATOM 74 CA ALA A 57 -4.503 6.808 4.875 1.00 61.24 C ATOM 75 C ALA A 57 -5.746 6.602 5.719 1.00 11.10 C ATOM 76 O ALA A 57 -6.862 6.648 5.209 1.00 1.22 O ATOM 77 CB ALA A 57 -3.848 5.480 4.551 1.00 24.35 C ATOM 0 HA ALA A 57 -4.788 7.275 3.932 1.00 61.24 H new ATOM 0 HB1 ALA A 57 -4.560 4.840 4.030 1.00 24.35 H new ATOM 0 HB2 ALA A 57 -2.979 5.649 3.915 1.00 24.35 H new ATOM 0 HB3 ALA A 57 -3.533 4.995 5.475 1.00 24.35 H new ATOM 83 N PHE A 58 -5.542 6.448 7.021 1.00 72.11 N ATOM 84 CA PHE A 58 -6.630 6.275 7.981 1.00 35.35 C ATOM 85 C PHE A 58 -7.582 7.450 7.964 1.00 12.04 C ATOM 86 O PHE A 58 -8.786 7.268 7.928 1.00 13.10 O ATOM 87 CB PHE A 58 -6.079 6.040 9.402 1.00 75.33 C ATOM 88 CG PHE A 58 -7.104 6.131 10.521 1.00 5.05 C ATOM 89 CD1 PHE A 58 -7.848 5.026 10.908 1.00 21.12 C ATOM 90 CD2 PHE A 58 -7.321 7.337 11.176 1.00 51.15 C ATOM 91 CE1 PHE A 58 -8.781 5.127 11.921 1.00 42.11 C ATOM 92 CE2 PHE A 58 -8.249 7.438 12.182 1.00 2.50 C ATOM 93 CZ PHE A 58 -8.979 6.337 12.554 1.00 14.24 C ATOM 0 H PHE A 58 -4.614 6.439 7.445 1.00 72.11 H new ATOM 0 HA PHE A 58 -7.192 5.391 7.680 1.00 35.35 H new ATOM 0 HB2 PHE A 58 -5.616 5.054 9.436 1.00 75.33 H new ATOM 0 HB3 PHE A 58 -5.291 6.769 9.593 1.00 75.33 H new ATOM 0 HD1 PHE A 58 -7.696 4.078 10.413 1.00 21.12 H new ATOM 0 HD2 PHE A 58 -6.751 8.208 10.889 1.00 51.15 H new ATOM 0 HE1 PHE A 58 -9.354 4.261 12.217 1.00 42.11 H new ATOM 0 HE2 PHE A 58 -8.405 8.383 12.681 1.00 2.50 H new ATOM 0 HZ PHE A 58 -9.711 6.418 13.344 1.00 14.24 H new ATOM 103 N ALA A 59 -7.039 8.645 7.940 1.00 60.34 N ATOM 104 CA ALA A 59 -7.835 9.867 7.987 1.00 0.03 C ATOM 105 C ALA A 59 -8.674 10.076 6.714 1.00 45.44 C ATOM 106 O ALA A 59 -9.531 10.975 6.657 1.00 34.32 O ATOM 107 CB ALA A 59 -6.937 11.062 8.246 1.00 1.54 C ATOM 0 H ALA A 59 -6.033 8.806 7.887 1.00 60.34 H new ATOM 0 HA ALA A 59 -8.543 9.764 8.810 1.00 0.03 H new ATOM 0 HB1 ALA A 59 -7.540 11.970 8.279 1.00 1.54 H new ATOM 0 HB2 ALA A 59 -6.424 10.932 9.199 1.00 1.54 H new ATOM 0 HB3 ALA A 59 -6.201 11.144 7.446 1.00 1.54 H new ATOM 113 N ASN A 60 -8.413 9.273 5.699 1.00 51.35 N ATOM 114 CA ASN A 60 -9.170 9.336 4.454 1.00 53.42 C ATOM 115 C ASN A 60 -10.133 8.170 4.352 1.00 22.22 C ATOM 116 O ASN A 60 -10.893 8.066 3.388 1.00 71.05 O ATOM 117 CB ASN A 60 -8.254 9.342 3.212 1.00 53.40 C ATOM 118 CG ASN A 60 -7.458 10.620 3.027 1.00 52.14 C ATOM 119 OD1 ASN A 60 -7.932 11.577 2.412 1.00 3.34 O ATOM 120 ND2 ASN A 60 -6.249 10.647 3.519 1.00 3.52 N ATOM 0 H ASN A 60 -7.679 8.565 5.709 1.00 51.35 H new ATOM 0 HA ASN A 60 -9.724 10.275 4.475 1.00 53.42 H new ATOM 0 HB2 ASN A 60 -7.561 8.504 3.283 1.00 53.40 H new ATOM 0 HB3 ASN A 60 -8.865 9.177 2.324 1.00 53.40 H new ATOM 0 HD21 ASN A 60 -5.668 11.477 3.399 1.00 3.52 H new ATOM 0 HD22 ASN A 60 -5.885 9.838 4.023 1.00 3.52 H new ATOM 127 N LEU A 61 -10.100 7.289 5.335 1.00 21.24 N ATOM 128 CA LEU A 61 -10.961 6.125 5.326 1.00 35.12 C ATOM 129 C LEU A 61 -12.382 6.478 5.720 1.00 1.41 C ATOM 130 O LEU A 61 -12.607 7.454 6.454 1.00 74.13 O ATOM 131 CB LEU A 61 -10.412 5.040 6.239 1.00 72.01 C ATOM 132 CG LEU A 61 -9.025 4.544 5.909 1.00 62.15 C ATOM 133 CD1 LEU A 61 -8.664 3.421 6.816 1.00 33.14 C ATOM 134 CD2 LEU A 61 -8.925 4.119 4.457 1.00 43.42 C ATOM 0 H LEU A 61 -9.487 7.359 6.147 1.00 21.24 H new ATOM 0 HA LEU A 61 -10.983 5.744 4.305 1.00 35.12 H new ATOM 0 HB2 LEU A 61 -10.408 5.419 7.261 1.00 72.01 H new ATOM 0 HB3 LEU A 61 -11.096 4.192 6.216 1.00 72.01 H new ATOM 0 HG LEU A 61 -8.319 5.361 6.059 1.00 62.15 H new ATOM 0 HD11 LEU A 61 -7.662 3.066 6.574 1.00 33.14 H new ATOM 0 HD12 LEU A 61 -8.687 3.766 7.850 1.00 33.14 H new ATOM 0 HD13 LEU A 61 -9.378 2.607 6.689 1.00 33.14 H new ATOM 0 HD21 LEU A 61 -7.915 3.767 4.250 1.00 43.42 H new ATOM 0 HD22 LEU A 61 -9.636 3.316 4.263 1.00 43.42 H new ATOM 0 HD23 LEU A 61 -9.152 4.968 3.813 1.00 43.42 H new ATOM 146 N PRO A 62 -13.361 5.699 5.216 1.00 73.43 N ATOM 147 CA PRO A 62 -14.782 5.896 5.517 1.00 3.13 C ATOM 148 C PRO A 62 -15.081 5.770 7.007 1.00 73.52 C ATOM 149 O PRO A 62 -14.301 5.159 7.754 1.00 5.24 O ATOM 150 CB PRO A 62 -15.481 4.781 4.742 1.00 14.04 C ATOM 151 CG PRO A 62 -14.417 3.800 4.392 1.00 32.22 C ATOM 152 CD PRO A 62 -13.146 4.570 4.298 1.00 24.42 C ATOM 0 HA PRO A 62 -15.115 6.896 5.238 1.00 3.13 H new ATOM 0 HB2 PRO A 62 -16.260 4.314 5.345 1.00 14.04 H new ATOM 0 HB3 PRO A 62 -15.963 5.171 3.846 1.00 14.04 H new ATOM 0 HG2 PRO A 62 -14.343 3.021 5.151 1.00 32.22 H new ATOM 0 HG3 PRO A 62 -14.641 3.305 3.447 1.00 32.22 H new ATOM 0 HD2 PRO A 62 -12.288 3.967 4.597 1.00 24.42 H new ATOM 0 HD3 PRO A 62 -12.957 4.911 3.280 1.00 24.42 H new ATOM 160 N LEU A 63 -16.227 6.286 7.420 1.00 50.54 N ATOM 161 CA LEU A 63 -16.615 6.345 8.832 1.00 51.01 C ATOM 162 C LEU A 63 -16.647 4.967 9.465 1.00 45.35 C ATOM 163 O LEU A 63 -16.157 4.783 10.581 1.00 3.33 O ATOM 164 CB LEU A 63 -17.967 7.016 8.986 1.00 21.32 C ATOM 165 CG LEU A 63 -18.423 7.297 10.424 1.00 64.21 C ATOM 166 CD1 LEU A 63 -17.438 8.217 11.132 1.00 22.54 C ATOM 167 CD2 LEU A 63 -19.815 7.904 10.431 1.00 12.12 C ATOM 0 H LEU A 63 -16.923 6.680 6.787 1.00 50.54 H new ATOM 0 HA LEU A 63 -15.860 6.936 9.351 1.00 51.01 H new ATOM 0 HB2 LEU A 63 -17.945 7.961 8.443 1.00 21.32 H new ATOM 0 HB3 LEU A 63 -18.718 6.389 8.505 1.00 21.32 H new ATOM 0 HG LEU A 63 -18.455 6.350 10.963 1.00 64.21 H new ATOM 0 HD11 LEU A 63 -17.781 8.403 12.150 1.00 22.54 H new ATOM 0 HD12 LEU A 63 -16.456 7.745 11.160 1.00 22.54 H new ATOM 0 HD13 LEU A 63 -17.371 9.162 10.593 1.00 22.54 H new ATOM 0 HD21 LEU A 63 -20.123 8.097 11.459 1.00 12.12 H new ATOM 0 HD22 LEU A 63 -19.806 8.840 9.873 1.00 12.12 H new ATOM 0 HD23 LEU A 63 -20.516 7.211 9.966 1.00 12.12 H new ATOM 179 N TRP A 64 -17.194 3.994 8.743 1.00 11.31 N ATOM 180 CA TRP A 64 -17.246 2.632 9.241 1.00 51.41 C ATOM 181 C TRP A 64 -15.834 2.094 9.481 1.00 12.22 C ATOM 182 O TRP A 64 -15.587 1.388 10.447 1.00 25.45 O ATOM 183 CB TRP A 64 -18.049 1.702 8.299 1.00 54.24 C ATOM 184 CG TRP A 64 -17.437 1.446 6.942 1.00 73.32 C ATOM 185 CD1 TRP A 64 -17.690 2.106 5.782 1.00 64.23 C ATOM 186 CD2 TRP A 64 -16.488 0.427 6.622 1.00 22.11 C ATOM 187 NE1 TRP A 64 -16.941 1.575 4.765 1.00 4.22 N ATOM 188 CE2 TRP A 64 -16.199 0.535 5.254 1.00 72.25 C ATOM 189 CE3 TRP A 64 -15.852 -0.559 7.372 1.00 31.44 C ATOM 190 CZ2 TRP A 64 -15.300 -0.313 4.614 1.00 64.23 C ATOM 191 CZ3 TRP A 64 -14.964 -1.401 6.744 1.00 64.23 C ATOM 192 CH2 TRP A 64 -14.694 -1.276 5.374 1.00 11.03 C ATOM 0 H TRP A 64 -17.604 4.126 7.818 1.00 11.31 H new ATOM 0 HA TRP A 64 -17.774 2.648 10.194 1.00 51.41 H new ATOM 0 HB2 TRP A 64 -18.188 0.744 8.799 1.00 54.24 H new ATOM 0 HB3 TRP A 64 -19.040 2.133 8.153 1.00 54.24 H new ATOM 0 HD1 TRP A 64 -18.381 2.929 5.677 1.00 64.23 H new ATOM 0 HE1 TRP A 64 -16.937 1.902 3.799 1.00 4.22 H new ATOM 0 HE3 TRP A 64 -16.052 -0.661 8.428 1.00 31.44 H new ATOM 0 HZ2 TRP A 64 -15.089 -0.215 3.559 1.00 64.23 H new ATOM 0 HZ3 TRP A 64 -14.467 -2.171 7.315 1.00 64.23 H new ATOM 0 HH2 TRP A 64 -13.993 -1.954 4.909 1.00 11.03 H new ATOM 203 N LYS A 65 -14.894 2.512 8.636 1.00 44.53 N ATOM 204 CA LYS A 65 -13.516 2.070 8.753 1.00 11.22 C ATOM 205 C LYS A 65 -12.850 2.687 9.925 1.00 53.22 C ATOM 206 O LYS A 65 -12.009 2.079 10.551 1.00 62.51 O ATOM 207 CB LYS A 65 -12.696 2.324 7.491 1.00 74.04 C ATOM 208 CG LYS A 65 -12.647 1.142 6.585 1.00 61.51 C ATOM 209 CD LYS A 65 -11.230 0.846 6.141 1.00 61.13 C ATOM 210 CE LYS A 65 -11.147 -0.520 5.503 1.00 72.04 C ATOM 211 NZ LYS A 65 -9.790 -0.859 5.043 1.00 24.04 N1+ ATOM 0 H LYS A 65 -15.067 3.156 7.864 1.00 44.53 H new ATOM 0 HA LYS A 65 -13.561 0.990 8.895 1.00 11.22 H new ATOM 0 HB2 LYS A 65 -13.120 3.171 6.952 1.00 74.04 H new ATOM 0 HB3 LYS A 65 -11.680 2.602 7.773 1.00 74.04 H new ATOM 0 HG2 LYS A 65 -13.059 0.272 7.096 1.00 61.51 H new ATOM 0 HG3 LYS A 65 -13.273 1.325 5.712 1.00 61.51 H new ATOM 0 HD2 LYS A 65 -10.899 1.605 5.432 1.00 61.13 H new ATOM 0 HD3 LYS A 65 -10.557 0.895 6.997 1.00 61.13 H new ATOM 0 HE2 LYS A 65 -11.480 -1.271 6.220 1.00 72.04 H new ATOM 0 HE3 LYS A 65 -11.833 -0.562 4.657 1.00 72.04 H new ATOM 0 HZ1 LYS A 65 -9.795 -1.807 4.615 1.00 24.04 H new ATOM 0 HZ2 LYS A 65 -9.478 -0.162 4.337 1.00 24.04 H new ATOM 0 HZ3 LYS A 65 -9.136 -0.848 5.852 1.00 24.04 H new ATOM 225 N GLN A 66 -13.242 3.883 10.238 1.00 40.41 N ATOM 226 CA GLN A 66 -12.680 4.583 11.371 1.00 30.53 C ATOM 227 C GLN A 66 -13.050 3.846 12.626 1.00 35.31 C ATOM 228 O GLN A 66 -12.207 3.562 13.457 1.00 11.10 O ATOM 229 CB GLN A 66 -13.192 6.019 11.415 1.00 30.30 C ATOM 230 CG GLN A 66 -12.932 6.754 10.125 1.00 23.34 C ATOM 231 CD GLN A 66 -11.464 6.984 9.859 1.00 1.43 C ATOM 232 OE1 GLN A 66 -10.931 8.037 10.180 1.00 13.20 O ATOM 233 NE2 GLN A 66 -10.773 5.965 9.419 1.00 53.53 N ATOM 0 H GLN A 66 -13.953 4.405 9.726 1.00 40.41 H new ATOM 0 HA GLN A 66 -11.594 4.620 11.281 1.00 30.53 H new ATOM 0 HB2 GLN A 66 -14.263 6.015 11.620 1.00 30.30 H new ATOM 0 HB3 GLN A 66 -12.712 6.550 12.237 1.00 30.30 H new ATOM 0 HG2 GLN A 66 -13.360 6.187 9.298 1.00 23.34 H new ATOM 0 HG3 GLN A 66 -13.445 7.715 10.152 1.00 23.34 H new ATOM 0 HE21 GLN A 66 -11.248 5.101 9.160 1.00 53.53 H new ATOM 0 HE22 GLN A 66 -9.759 6.035 9.335 1.00 53.53 H new ATOM 242 N GLN A 67 -14.291 3.420 12.682 1.00 3.24 N ATOM 243 CA GLN A 67 -14.800 2.759 13.854 1.00 10.51 C ATOM 244 C GLN A 67 -14.219 1.383 13.967 1.00 2.43 C ATOM 245 O GLN A 67 -13.789 0.978 15.032 1.00 55.23 O ATOM 246 CB GLN A 67 -16.308 2.684 13.816 1.00 72.33 C ATOM 247 CG GLN A 67 -16.955 4.035 13.615 1.00 54.12 C ATOM 248 CD GLN A 67 -18.458 4.013 13.710 1.00 40.02 C ATOM 249 OE1 GLN A 67 -19.047 3.197 14.425 1.00 32.13 O ATOM 250 NE2 GLN A 67 -19.086 4.911 13.005 1.00 63.42 N ATOM 0 H GLN A 67 -14.966 3.522 11.924 1.00 3.24 H new ATOM 0 HA GLN A 67 -14.506 3.341 14.728 1.00 10.51 H new ATOM 0 HB2 GLN A 67 -16.614 2.016 13.011 1.00 72.33 H new ATOM 0 HB3 GLN A 67 -16.669 2.248 14.747 1.00 72.33 H new ATOM 0 HG2 GLN A 67 -16.564 4.728 14.360 1.00 54.12 H new ATOM 0 HG3 GLN A 67 -16.668 4.422 12.637 1.00 54.12 H new ATOM 0 HE21 GLN A 67 -18.559 5.566 12.428 1.00 63.42 H new ATOM 0 HE22 GLN A 67 -20.105 4.959 13.031 1.00 63.42 H new ATOM 259 N ALA A 68 -14.149 0.704 12.848 1.00 43.41 N ATOM 260 CA ALA A 68 -13.643 -0.643 12.789 1.00 41.54 C ATOM 261 C ALA A 68 -12.167 -0.699 13.157 1.00 35.33 C ATOM 262 O ALA A 68 -11.716 -1.619 13.834 1.00 3.42 O ATOM 263 CB ALA A 68 -13.870 -1.204 11.400 1.00 1.41 C ATOM 0 H ALA A 68 -14.445 1.075 11.945 1.00 43.41 H new ATOM 0 HA ALA A 68 -14.181 -1.250 13.517 1.00 41.54 H new ATOM 0 HB1 ALA A 68 -13.488 -2.224 11.353 1.00 1.41 H new ATOM 0 HB2 ALA A 68 -14.937 -1.206 11.178 1.00 1.41 H new ATOM 0 HB3 ALA A 68 -13.348 -0.587 10.669 1.00 1.41 H new ATOM 269 N LEU A 69 -11.428 0.300 12.757 1.00 71.53 N ATOM 270 CA LEU A 69 -10.007 0.322 13.007 1.00 1.42 C ATOM 271 C LEU A 69 -9.699 0.823 14.401 1.00 13.04 C ATOM 272 O LEU A 69 -8.866 0.246 15.115 1.00 3.44 O ATOM 273 CB LEU A 69 -9.301 1.139 11.944 1.00 10.22 C ATOM 274 CG LEU A 69 -9.349 0.541 10.533 1.00 75.24 C ATOM 275 CD1 LEU A 69 -8.673 1.459 9.564 1.00 11.22 C ATOM 276 CD2 LEU A 69 -8.694 -0.827 10.516 1.00 30.14 C ATOM 0 H LEU A 69 -11.785 1.113 12.255 1.00 71.53 H new ATOM 0 HA LEU A 69 -9.630 -0.699 12.951 1.00 1.42 H new ATOM 0 HB2 LEU A 69 -9.745 2.134 11.917 1.00 10.22 H new ATOM 0 HB3 LEU A 69 -8.258 1.263 12.235 1.00 10.22 H new ATOM 0 HG LEU A 69 -10.391 0.425 10.235 1.00 75.24 H new ATOM 0 HD11 LEU A 69 -8.712 1.026 8.565 1.00 11.22 H new ATOM 0 HD12 LEU A 69 -9.181 2.423 9.562 1.00 11.22 H new ATOM 0 HD13 LEU A 69 -7.633 1.597 9.859 1.00 11.22 H new ATOM 0 HD21 LEU A 69 -8.736 -1.238 9.507 1.00 30.14 H new ATOM 0 HD22 LEU A 69 -7.653 -0.736 10.828 1.00 30.14 H new ATOM 0 HD23 LEU A 69 -9.221 -1.491 11.201 1.00 30.14 H new ATOM 288 N MET A 70 -10.369 1.884 14.806 1.00 72.02 N ATOM 289 CA MET A 70 -10.212 2.409 16.162 1.00 73.32 C ATOM 290 C MET A 70 -10.755 1.436 17.206 1.00 61.31 C ATOM 291 O MET A 70 -10.383 1.495 18.384 1.00 33.10 O ATOM 292 CB MET A 70 -10.860 3.757 16.282 1.00 1.13 C ATOM 293 CG MET A 70 -10.242 4.812 15.377 1.00 75.15 C ATOM 294 SD MET A 70 -8.605 5.407 15.899 1.00 32.44 S ATOM 295 CE MET A 70 -7.514 4.090 15.338 1.00 73.22 C ATOM 0 H MET A 70 -11.026 2.403 14.224 1.00 72.02 H new ATOM 0 HA MET A 70 -9.146 2.526 16.357 1.00 73.32 H new ATOM 0 HB2 MET A 70 -11.920 3.664 16.046 1.00 1.13 H new ATOM 0 HB3 MET A 70 -10.792 4.093 17.317 1.00 1.13 H new ATOM 0 HG2 MET A 70 -10.159 4.402 14.370 1.00 75.15 H new ATOM 0 HG3 MET A 70 -10.920 5.663 15.320 1.00 75.15 H new ATOM 0 HE1 MET A 70 -6.491 4.463 15.284 1.00 73.22 H new ATOM 0 HE2 MET A 70 -7.560 3.256 16.039 1.00 73.22 H new ATOM 0 HE3 MET A 70 -7.830 3.752 14.351 1.00 73.22 H new ATOM 305 N LYS A 71 -11.639 0.555 16.774 1.00 32.14 N ATOM 306 CA LYS A 71 -12.124 -0.557 17.593 1.00 40.23 C ATOM 307 C LYS A 71 -10.950 -1.386 18.113 1.00 11.32 C ATOM 308 O LYS A 71 -10.901 -1.744 19.294 1.00 4.44 O ATOM 309 CB LYS A 71 -13.077 -1.431 16.770 1.00 52.51 C ATOM 310 CG LYS A 71 -13.540 -2.709 17.443 1.00 32.20 C ATOM 311 CD LYS A 71 -14.541 -3.442 16.574 1.00 55.42 C ATOM 312 CE LYS A 71 -14.925 -4.792 17.163 1.00 11.01 C ATOM 313 NZ LYS A 71 -15.474 -4.684 18.530 1.00 75.12 N1+ ATOM 0 H LYS A 71 -12.047 0.585 15.840 1.00 32.14 H new ATOM 0 HA LYS A 71 -12.666 -0.157 18.450 1.00 40.23 H new ATOM 0 HB2 LYS A 71 -13.955 -0.838 16.513 1.00 52.51 H new ATOM 0 HB3 LYS A 71 -12.584 -1.693 15.834 1.00 52.51 H new ATOM 0 HG2 LYS A 71 -12.683 -3.353 17.640 1.00 32.20 H new ATOM 0 HG3 LYS A 71 -13.991 -2.475 18.407 1.00 32.20 H new ATOM 0 HD2 LYS A 71 -15.435 -2.830 16.456 1.00 55.42 H new ATOM 0 HD3 LYS A 71 -14.120 -3.587 15.579 1.00 55.42 H new ATOM 0 HE2 LYS A 71 -15.662 -5.269 16.517 1.00 11.01 H new ATOM 0 HE3 LYS A 71 -14.048 -5.439 17.178 1.00 11.01 H new ATOM 0 HZ1 LYS A 71 -15.812 -5.616 18.843 1.00 75.12 H new ATOM 0 HZ2 LYS A 71 -14.731 -4.350 19.177 1.00 75.12 H new ATOM 0 HZ3 LYS A 71 -16.266 -4.010 18.534 1.00 75.12 H new ATOM 327 N GLU A 72 -9.955 -1.598 17.260 1.00 43.43 N ATOM 328 CA GLU A 72 -8.789 -2.397 17.630 1.00 14.05 C ATOM 329 C GLU A 72 -7.813 -1.598 18.495 1.00 2.22 C ATOM 330 O GLU A 72 -6.811 -2.123 18.962 1.00 61.04 O ATOM 331 CB GLU A 72 -8.075 -2.935 16.397 1.00 62.10 C ATOM 332 CG GLU A 72 -8.916 -3.861 15.548 1.00 40.12 C ATOM 333 CD GLU A 72 -8.133 -4.456 14.410 1.00 71.55 C ATOM 334 OE1 GLU A 72 -8.060 -3.822 13.326 1.00 72.03 O1- ATOM 335 OE2 GLU A 72 -7.566 -5.570 14.573 1.00 43.02 O ATOM 0 H GLU A 72 -9.930 -1.230 16.309 1.00 43.43 H new ATOM 0 HA GLU A 72 -9.153 -3.241 18.216 1.00 14.05 H new ATOM 0 HB2 GLU A 72 -7.749 -2.095 15.784 1.00 62.10 H new ATOM 0 HB3 GLU A 72 -7.177 -3.466 16.714 1.00 62.10 H new ATOM 0 HG2 GLU A 72 -9.313 -4.662 16.171 1.00 40.12 H new ATOM 0 HG3 GLU A 72 -9.770 -3.312 15.151 1.00 40.12 H new ATOM 342 N LYS A 73 -8.105 -0.330 18.681 1.00 30.41 N ATOM 343 CA LYS A 73 -7.289 0.535 19.513 1.00 13.34 C ATOM 344 C LYS A 73 -7.992 0.826 20.832 1.00 70.41 C ATOM 345 O LYS A 73 -7.473 1.539 21.678 1.00 5.41 O ATOM 346 CB LYS A 73 -6.948 1.840 18.778 1.00 22.34 C ATOM 347 CG LYS A 73 -6.057 1.708 17.525 1.00 3.15 C ATOM 348 CD LYS A 73 -4.584 1.370 17.837 1.00 14.32 C ATOM 349 CE LYS A 73 -4.389 -0.046 18.353 1.00 61.14 C ATOM 350 NZ LYS A 73 -2.992 -0.319 18.724 1.00 22.31 N1+ ATOM 0 H LYS A 73 -8.912 0.133 18.262 1.00 30.41 H new ATOM 0 HA LYS A 73 -6.355 0.017 19.729 1.00 13.34 H new ATOM 0 HB2 LYS A 73 -7.881 2.321 18.485 1.00 22.34 H new ATOM 0 HB3 LYS A 73 -6.452 2.509 19.481 1.00 22.34 H new ATOM 0 HG2 LYS A 73 -6.468 0.932 16.879 1.00 3.15 H new ATOM 0 HG3 LYS A 73 -6.094 2.642 16.965 1.00 3.15 H new ATOM 0 HD2 LYS A 73 -3.988 1.506 16.934 1.00 14.32 H new ATOM 0 HD3 LYS A 73 -4.206 2.075 18.578 1.00 14.32 H new ATOM 0 HE2 LYS A 73 -5.030 -0.206 19.220 1.00 61.14 H new ATOM 0 HE3 LYS A 73 -4.704 -0.755 17.588 1.00 61.14 H new ATOM 0 HZ1 LYS A 73 -2.909 -1.296 19.070 1.00 22.31 H new ATOM 0 HZ2 LYS A 73 -2.381 -0.193 17.892 1.00 22.31 H new ATOM 0 HZ3 LYS A 73 -2.697 0.339 19.473 1.00 22.31 H new ATOM 364 N GLY A 74 -9.183 0.279 20.990 1.00 41.41 N ATOM 365 CA GLY A 74 -9.906 0.433 22.235 1.00 13.21 C ATOM 366 C GLY A 74 -10.869 1.605 22.261 1.00 42.34 C ATOM 367 O GLY A 74 -11.468 1.884 23.298 1.00 63.22 O ATOM 0 H GLY A 74 -9.665 -0.270 20.279 1.00 41.41 H new ATOM 0 HA2 GLY A 74 -10.463 -0.483 22.433 1.00 13.21 H new ATOM 0 HA3 GLY A 74 -9.187 0.551 23.046 1.00 13.21 H new