USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=5 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 :FLIP amide:sc= -0.652 F(o=-1.9,f=-0.65) USER MOD Single : A 67 GLN :FLIP amide:sc= -0.39 F(o=-2.4!,f=-0.39) USER MOD Single : A 70 MET CE :methyl 140:sc= -1.73! (180deg=-4.46!) USER MOD Single : A 71 LYS NZ :NH3+ 176:sc= -1.37! (180deg=-1.86!) USER MOD Single : A 73 LYS NZ :NH3+ 170:sc= -0.0182 (180deg=-0.142) USER MOD ----------------------------------------------------------------- ATOM 73 N ALA A 57 -3.582 7.665 5.684 1.00 13.33 N ATOM 74 CA ALA A 57 -4.295 6.653 4.909 1.00 74.42 C ATOM 75 C ALA A 57 -5.588 6.312 5.617 1.00 4.12 C ATOM 76 O ALA A 57 -6.640 6.161 4.997 1.00 51.42 O ATOM 77 CB ALA A 57 -3.444 5.413 4.744 1.00 34.30 C ATOM 0 HA ALA A 57 -4.514 7.046 3.916 1.00 74.42 H new ATOM 0 HB1 ALA A 57 -3.992 4.670 4.164 1.00 34.30 H new ATOM 0 HB2 ALA A 57 -2.522 5.671 4.224 1.00 34.30 H new ATOM 0 HB3 ALA A 57 -3.205 5.003 5.725 1.00 34.30 H new ATOM 83 N PHE A 58 -5.492 6.246 6.927 1.00 51.44 N ATOM 84 CA PHE A 58 -6.621 6.016 7.810 1.00 1.13 C ATOM 85 C PHE A 58 -7.600 7.171 7.740 1.00 44.34 C ATOM 86 O PHE A 58 -8.789 6.962 7.687 1.00 20.35 O ATOM 87 CB PHE A 58 -6.112 5.807 9.242 1.00 73.20 C ATOM 88 CG PHE A 58 -7.163 5.831 10.326 1.00 41.43 C ATOM 89 CD1 PHE A 58 -7.500 7.027 10.932 1.00 53.21 C ATOM 90 CD2 PHE A 58 -7.809 4.675 10.738 1.00 12.41 C ATOM 91 CE1 PHE A 58 -8.449 7.080 11.909 1.00 43.31 C ATOM 92 CE2 PHE A 58 -8.769 4.727 11.728 1.00 1.35 C ATOM 93 CZ PHE A 58 -9.087 5.935 12.309 1.00 20.03 C ATOM 0 H PHE A 58 -4.607 6.353 7.422 1.00 51.44 H new ATOM 0 HA PHE A 58 -7.151 5.119 7.491 1.00 1.13 H new ATOM 0 HB2 PHE A 58 -5.594 4.849 9.286 1.00 73.20 H new ATOM 0 HB3 PHE A 58 -5.374 6.579 9.461 1.00 73.20 H new ATOM 0 HD1 PHE A 58 -7.003 7.935 10.626 1.00 53.21 H new ATOM 0 HD2 PHE A 58 -7.559 3.729 10.281 1.00 12.41 H new ATOM 0 HE1 PHE A 58 -8.698 8.025 12.368 1.00 43.31 H new ATOM 0 HE2 PHE A 58 -9.269 3.824 12.046 1.00 1.35 H new ATOM 0 HZ PHE A 58 -9.841 5.980 13.081 1.00 20.03 H new ATOM 103 N ALA A 59 -7.082 8.380 7.696 1.00 31.42 N ATOM 104 CA ALA A 59 -7.902 9.589 7.659 1.00 0.10 C ATOM 105 C ALA A 59 -8.713 9.696 6.361 1.00 14.02 C ATOM 106 O ALA A 59 -9.596 10.539 6.239 1.00 3.21 O ATOM 107 CB ALA A 59 -7.026 10.814 7.817 1.00 60.32 C ATOM 0 H ALA A 59 -6.078 8.561 7.685 1.00 31.42 H new ATOM 0 HA ALA A 59 -8.608 9.530 8.487 1.00 0.10 H new ATOM 0 HB1 ALA A 59 -7.645 11.710 7.788 1.00 60.32 H new ATOM 0 HB2 ALA A 59 -6.502 10.766 8.771 1.00 60.32 H new ATOM 0 HB3 ALA A 59 -6.299 10.849 7.005 1.00 60.32 H new ATOM 113 N ASN A 60 -8.387 8.869 5.394 1.00 44.42 N ATOM 114 CA ASN A 60 -9.098 8.838 4.117 1.00 51.30 C ATOM 115 C ASN A 60 -10.134 7.733 4.093 1.00 54.35 C ATOM 116 O ASN A 60 -10.920 7.623 3.145 1.00 34.02 O ATOM 117 CB ASN A 60 -8.131 8.658 2.936 1.00 20.11 C ATOM 118 CG ASN A 60 -7.383 9.921 2.558 1.00 1.44 C ATOM 119 OD1 ASN A 60 -7.830 10.689 1.699 1.00 71.13 O ATOM 120 ND2 ASN A 60 -6.266 10.156 3.179 1.00 63.40 N ATOM 0 H ASN A 60 -7.624 8.196 5.461 1.00 44.42 H new ATOM 0 HA ASN A 60 -9.601 9.799 4.013 1.00 51.30 H new ATOM 0 HB2 ASN A 60 -7.409 7.880 3.185 1.00 20.11 H new ATOM 0 HB3 ASN A 60 -8.692 8.306 2.070 1.00 20.11 H new ATOM 0 HD21 ASN A 60 -5.729 10.996 2.963 1.00 63.40 H new ATOM 0 HD22 ASN A 60 -5.926 9.501 3.883 1.00 63.40 H new ATOM 127 N LEU A 61 -10.147 6.913 5.121 1.00 50.20 N ATOM 128 CA LEU A 61 -11.065 5.791 5.174 1.00 2.42 C ATOM 129 C LEU A 61 -12.463 6.227 5.593 1.00 23.00 C ATOM 130 O LEU A 61 -12.619 7.240 6.303 1.00 70.55 O ATOM 131 CB LEU A 61 -10.536 4.752 6.131 1.00 31.54 C ATOM 132 CG LEU A 61 -9.118 4.295 5.877 1.00 40.53 C ATOM 133 CD1 LEU A 61 -8.771 3.233 6.840 1.00 72.30 C ATOM 134 CD2 LEU A 61 -8.926 3.805 4.455 1.00 2.12 C ATOM 0 H LEU A 61 -9.534 7.000 5.932 1.00 50.20 H new ATOM 0 HA LEU A 61 -11.140 5.366 4.173 1.00 2.42 H new ATOM 0 HB2 LEU A 61 -10.594 5.152 7.143 1.00 31.54 H new ATOM 0 HB3 LEU A 61 -11.192 3.882 6.094 1.00 31.54 H new ATOM 0 HG LEU A 61 -8.454 5.149 6.012 1.00 40.53 H new ATOM 0 HD11 LEU A 61 -7.749 2.900 6.661 1.00 72.30 H new ATOM 0 HD12 LEU A 61 -8.854 3.621 7.855 1.00 72.30 H new ATOM 0 HD13 LEU A 61 -9.454 2.392 6.716 1.00 72.30 H new ATOM 0 HD21 LEU A 61 -7.893 3.486 4.316 1.00 2.12 H new ATOM 0 HD22 LEU A 61 -9.593 2.964 4.267 1.00 2.12 H new ATOM 0 HD23 LEU A 61 -9.153 4.612 3.758 1.00 2.12 H new ATOM 146 N PRO A 62 -13.505 5.470 5.149 1.00 70.32 N ATOM 147 CA PRO A 62 -14.910 5.755 5.484 1.00 63.31 C ATOM 148 C PRO A 62 -15.150 5.744 6.991 1.00 71.21 C ATOM 149 O PRO A 62 -14.360 5.166 7.743 1.00 31.34 O ATOM 150 CB PRO A 62 -15.698 4.624 4.805 1.00 54.20 C ATOM 151 CG PRO A 62 -14.693 3.598 4.402 1.00 51.32 C ATOM 152 CD PRO A 62 -13.372 4.289 4.283 1.00 71.32 C ATOM 0 HA PRO A 62 -15.211 6.747 5.147 1.00 63.31 H new ATOM 0 HB2 PRO A 62 -16.435 4.200 5.487 1.00 54.20 H new ATOM 0 HB3 PRO A 62 -16.243 4.996 3.938 1.00 54.20 H new ATOM 0 HG2 PRO A 62 -14.643 2.799 5.141 1.00 51.32 H new ATOM 0 HG3 PRO A 62 -14.973 3.138 3.454 1.00 51.32 H new ATOM 0 HD2 PRO A 62 -12.555 3.646 4.609 1.00 71.32 H new ATOM 0 HD3 PRO A 62 -13.162 4.573 3.252 1.00 71.32 H new ATOM 160 N LEU A 63 -16.250 6.344 7.425 1.00 42.51 N ATOM 161 CA LEU A 63 -16.559 6.497 8.850 1.00 73.34 C ATOM 162 C LEU A 63 -16.615 5.169 9.573 1.00 42.14 C ATOM 163 O LEU A 63 -16.100 5.046 10.685 1.00 1.22 O ATOM 164 CB LEU A 63 -17.877 7.219 9.048 1.00 42.30 C ATOM 165 CG LEU A 63 -18.237 7.543 10.503 1.00 63.11 C ATOM 166 CD1 LEU A 63 -17.192 8.448 11.129 1.00 30.42 C ATOM 167 CD2 LEU A 63 -19.609 8.168 10.593 1.00 74.51 C ATOM 0 H LEU A 63 -16.956 6.740 6.804 1.00 42.51 H new ATOM 0 HA LEU A 63 -15.747 7.087 9.274 1.00 73.34 H new ATOM 0 HB2 LEU A 63 -17.850 8.150 8.482 1.00 42.30 H new ATOM 0 HB3 LEU A 63 -18.674 6.609 8.621 1.00 42.30 H new ATOM 0 HG LEU A 63 -18.255 6.607 11.061 1.00 63.11 H new ATOM 0 HD11 LEU A 63 -17.469 8.664 12.161 1.00 30.42 H new ATOM 0 HD12 LEU A 63 -16.222 7.951 11.110 1.00 30.42 H new ATOM 0 HD13 LEU A 63 -17.134 9.380 10.566 1.00 30.42 H new ATOM 0 HD21 LEU A 63 -19.841 8.388 11.635 1.00 74.51 H new ATOM 0 HD22 LEU A 63 -19.627 9.091 10.014 1.00 74.51 H new ATOM 0 HD23 LEU A 63 -20.351 7.476 10.195 1.00 74.51 H new ATOM 179 N TRP A 64 -17.227 4.181 8.951 1.00 52.44 N ATOM 180 CA TRP A 64 -17.316 2.861 9.558 1.00 33.45 C ATOM 181 C TRP A 64 -15.919 2.287 9.779 1.00 31.21 C ATOM 182 O TRP A 64 -15.666 1.616 10.761 1.00 73.42 O ATOM 183 CB TRP A 64 -18.186 1.901 8.734 1.00 43.14 C ATOM 184 CG TRP A 64 -17.633 1.511 7.396 1.00 64.04 C ATOM 185 CD1 TRP A 64 -17.897 2.088 6.206 1.00 4.21 C ATOM 186 CD2 TRP A 64 -16.726 0.435 7.123 1.00 61.42 C ATOM 187 NE1 TRP A 64 -17.213 1.449 5.216 1.00 4.43 N ATOM 188 CE2 TRP A 64 -16.494 0.429 5.746 1.00 43.43 C ATOM 189 CE3 TRP A 64 -16.091 -0.514 7.916 1.00 42.01 C ATOM 190 CZ2 TRP A 64 -15.659 -0.498 5.131 1.00 11.21 C ATOM 191 CZ3 TRP A 64 -15.258 -1.429 7.316 1.00 32.14 C ATOM 192 CH2 TRP A 64 -15.048 -1.418 5.933 1.00 12.03 C ATOM 0 H TRP A 64 -17.667 4.262 8.034 1.00 52.44 H new ATOM 0 HA TRP A 64 -17.806 2.974 10.525 1.00 33.45 H new ATOM 0 HB2 TRP A 64 -18.349 0.995 9.318 1.00 43.14 H new ATOM 0 HB3 TRP A 64 -19.162 2.363 8.583 1.00 43.14 H new ATOM 0 HD1 TRP A 64 -18.554 2.932 6.059 1.00 4.21 H new ATOM 0 HE1 TRP A 64 -17.238 1.700 4.228 1.00 4.43 H new ATOM 0 HE3 TRP A 64 -16.249 -0.532 8.984 1.00 42.01 H new ATOM 0 HZ2 TRP A 64 -15.501 -0.490 4.063 1.00 11.21 H new ATOM 0 HZ3 TRP A 64 -14.757 -2.169 7.923 1.00 32.14 H new ATOM 0 HH2 TRP A 64 -14.390 -2.152 5.491 1.00 12.03 H new ATOM 203 N LYS A 65 -14.999 2.629 8.881 1.00 61.52 N ATOM 204 CA LYS A 65 -13.639 2.167 8.980 1.00 60.45 C ATOM 205 C LYS A 65 -12.927 2.844 10.093 1.00 74.32 C ATOM 206 O LYS A 65 -12.082 2.263 10.732 1.00 63.15 O ATOM 207 CB LYS A 65 -12.860 2.344 7.687 1.00 45.02 C ATOM 208 CG LYS A 65 -12.936 1.171 6.778 1.00 33.32 C ATOM 209 CD LYS A 65 -11.691 1.081 5.940 1.00 31.41 C ATOM 210 CE LYS A 65 -11.593 -0.262 5.279 1.00 52.33 C ATOM 211 NZ LYS A 65 -10.369 -0.390 4.472 1.00 5.23 N1+ ATOM 0 H LYS A 65 -15.183 3.228 8.076 1.00 61.52 H new ATOM 0 HA LYS A 65 -13.696 1.098 9.183 1.00 60.45 H new ATOM 0 HB2 LYS A 65 -13.237 3.223 7.164 1.00 45.02 H new ATOM 0 HB3 LYS A 65 -11.815 2.539 7.927 1.00 45.02 H new ATOM 0 HG2 LYS A 65 -13.058 0.258 7.361 1.00 33.32 H new ATOM 0 HG3 LYS A 65 -13.811 1.257 6.134 1.00 33.32 H new ATOM 0 HD2 LYS A 65 -11.699 1.865 5.183 1.00 31.41 H new ATOM 0 HD3 LYS A 65 -10.813 1.250 6.564 1.00 31.41 H new ATOM 0 HE2 LYS A 65 -11.609 -1.043 6.040 1.00 52.33 H new ATOM 0 HE3 LYS A 65 -12.465 -0.418 4.643 1.00 52.33 H new ATOM 0 HZ1 LYS A 65 -10.340 -1.332 4.033 1.00 5.23 H new ATOM 0 HZ2 LYS A 65 -10.365 0.339 3.730 1.00 5.23 H new ATOM 0 HZ3 LYS A 65 -9.536 -0.267 5.083 1.00 5.23 H new ATOM 225 N GLN A 66 -13.280 4.070 10.333 1.00 44.12 N ATOM 226 CA GLN A 66 -12.677 4.831 11.403 1.00 42.35 C ATOM 227 C GLN A 66 -13.046 4.196 12.719 1.00 50.33 C ATOM 228 O GLN A 66 -12.220 4.031 13.589 1.00 54.10 O ATOM 229 CB GLN A 66 -13.143 6.284 11.346 1.00 34.04 C ATOM 230 CG GLN A 66 -12.893 6.907 9.994 1.00 54.12 C ATOM 231 CD GLN A 66 -11.425 7.081 9.681 1.00 50.33 C ATOM 232 OE1 GLN A 66 -10.756 6.003 9.325 1.00 64.34 O flip ATOM 233 NE2 GLN A 66 -10.861 8.157 9.899 1.00 14.34 N flip ATOM 0 H GLN A 66 -13.989 4.575 9.801 1.00 44.12 H new ATOM 0 HA GLN A 66 -11.592 4.827 11.296 1.00 42.35 H new ATOM 0 HB2 GLN A 66 -14.207 6.332 11.576 1.00 34.04 H new ATOM 0 HB3 GLN A 66 -12.625 6.861 12.112 1.00 34.04 H new ATOM 0 HG2 GLN A 66 -13.351 6.285 9.224 1.00 54.12 H new ATOM 0 HG3 GLN A 66 -13.384 7.879 9.953 1.00 54.12 H new ATOM 0 HE21 GLN A 66 -11.408 8.973 10.173 1.00 14.34 H new ATOM 0 HE22 GLN A 66 -9.848 8.230 9.805 1.00 14.34 H new ATOM 242 N GLN A 67 -14.275 3.757 12.806 1.00 2.55 N ATOM 243 CA GLN A 67 -14.773 3.128 14.007 1.00 23.25 C ATOM 244 C GLN A 67 -14.189 1.749 14.153 1.00 24.22 C ATOM 245 O GLN A 67 -13.623 1.421 15.180 1.00 11.30 O ATOM 246 CB GLN A 67 -16.284 3.032 13.974 1.00 50.14 C ATOM 247 CG GLN A 67 -16.966 4.362 13.754 1.00 11.24 C ATOM 248 CD GLN A 67 -18.476 4.269 13.679 1.00 52.11 C ATOM 249 OE1 GLN A 67 -19.066 5.168 12.943 1.00 23.42 O flip ATOM 250 NE2 GLN A 67 -19.102 3.399 14.286 1.00 74.53 N flip ATOM 0 H GLN A 67 -14.958 3.824 12.051 1.00 2.55 H new ATOM 0 HA GLN A 67 -14.475 3.741 14.858 1.00 23.25 H new ATOM 0 HB2 GLN A 67 -16.580 2.345 13.181 1.00 50.14 H new ATOM 0 HB3 GLN A 67 -16.634 2.604 14.913 1.00 50.14 H new ATOM 0 HG2 GLN A 67 -16.693 5.038 14.564 1.00 11.24 H new ATOM 0 HG3 GLN A 67 -16.592 4.803 12.830 1.00 11.24 H new ATOM 0 HE21 GLN A 67 -18.603 2.713 14.852 1.00 74.53 H new ATOM 0 HE22 GLN A 67 -20.119 3.365 14.223 1.00 74.53 H new ATOM 259 N ALA A 68 -14.278 0.978 13.093 1.00 61.21 N ATOM 260 CA ALA A 68 -13.856 -0.407 13.082 1.00 62.21 C ATOM 261 C ALA A 68 -12.373 -0.554 13.366 1.00 51.11 C ATOM 262 O ALA A 68 -11.957 -1.427 14.140 1.00 23.31 O ATOM 263 CB ALA A 68 -14.207 -1.038 11.750 1.00 0.31 C ATOM 0 H ALA A 68 -14.651 1.299 12.200 1.00 61.21 H new ATOM 0 HA ALA A 68 -14.387 -0.925 13.881 1.00 62.21 H new ATOM 0 HB1 ALA A 68 -13.888 -2.080 11.746 1.00 0.31 H new ATOM 0 HB2 ALA A 68 -15.285 -0.988 11.597 1.00 0.31 H new ATOM 0 HB3 ALA A 68 -13.701 -0.500 10.948 1.00 0.31 H new ATOM 269 N LEU A 69 -11.589 0.333 12.812 1.00 21.22 N ATOM 270 CA LEU A 69 -10.155 0.254 12.950 1.00 24.22 C ATOM 271 C LEU A 69 -9.714 0.750 14.294 1.00 3.00 C ATOM 272 O LEU A 69 -8.841 0.159 14.937 1.00 61.00 O ATOM 273 CB LEU A 69 -9.475 1.003 11.831 1.00 45.53 C ATOM 274 CG LEU A 69 -9.636 0.383 10.449 1.00 2.02 C ATOM 275 CD1 LEU A 69 -8.967 1.242 9.439 1.00 51.32 C ATOM 276 CD2 LEU A 69 -9.055 -1.014 10.426 1.00 3.42 C ATOM 0 H LEU A 69 -11.919 1.123 12.258 1.00 21.22 H new ATOM 0 HA LEU A 69 -9.860 -0.793 12.880 1.00 24.22 H new ATOM 0 HB2 LEU A 69 -9.867 2.020 11.804 1.00 45.53 H new ATOM 0 HB3 LEU A 69 -8.411 1.077 12.058 1.00 45.53 H new ATOM 0 HG LEU A 69 -10.697 0.313 10.210 1.00 2.02 H new ATOM 0 HD11 LEU A 69 -9.082 0.798 8.450 1.00 51.32 H new ATOM 0 HD12 LEU A 69 -9.420 2.233 9.447 1.00 51.32 H new ATOM 0 HD13 LEU A 69 -7.907 1.326 9.678 1.00 51.32 H new ATOM 0 HD21 LEU A 69 -9.178 -1.443 9.432 1.00 3.42 H new ATOM 0 HD22 LEU A 69 -7.994 -0.971 10.674 1.00 3.42 H new ATOM 0 HD23 LEU A 69 -9.573 -1.636 11.156 1.00 3.42 H new ATOM 288 N MET A 70 -10.315 1.829 14.742 1.00 43.31 N ATOM 289 CA MET A 70 -10.026 2.323 16.079 1.00 13.22 C ATOM 290 C MET A 70 -10.591 1.389 17.148 1.00 71.53 C ATOM 291 O MET A 70 -10.136 1.392 18.288 1.00 13.51 O ATOM 292 CB MET A 70 -10.545 3.723 16.251 1.00 45.31 C ATOM 293 CG MET A 70 -9.918 4.736 15.306 1.00 32.00 C ATOM 294 SD MET A 70 -8.228 5.271 15.719 1.00 24.15 S ATOM 295 CE MET A 70 -7.238 3.835 15.273 1.00 71.32 C ATOM 0 H MET A 70 -10.996 2.376 14.215 1.00 43.31 H new ATOM 0 HA MET A 70 -8.943 2.346 16.204 1.00 13.22 H new ATOM 0 HB2 MET A 70 -11.624 3.720 16.100 1.00 45.31 H new ATOM 0 HB3 MET A 70 -10.368 4.042 17.278 1.00 45.31 H new ATOM 0 HG2 MET A 70 -9.908 4.310 14.303 1.00 32.00 H new ATOM 0 HG3 MET A 70 -10.559 5.617 15.272 1.00 32.00 H new ATOM 0 HE1 MET A 70 -6.313 4.164 14.799 1.00 71.32 H new ATOM 0 HE2 MET A 70 -7.002 3.263 16.170 1.00 71.32 H new ATOM 0 HE3 MET A 70 -7.798 3.208 14.579 1.00 71.32 H new ATOM 305 N LYS A 71 -11.584 0.599 16.777 1.00 41.14 N ATOM 306 CA LYS A 71 -12.154 -0.424 17.647 1.00 2.53 C ATOM 307 C LYS A 71 -11.076 -1.438 18.036 1.00 24.14 C ATOM 308 O LYS A 71 -11.062 -1.915 19.153 1.00 14.34 O ATOM 309 CB LYS A 71 -13.375 -1.097 16.947 1.00 64.12 C ATOM 310 CG LYS A 71 -14.172 -2.126 17.767 1.00 32.25 C ATOM 311 CD LYS A 71 -13.590 -3.555 17.773 1.00 25.03 C ATOM 312 CE LYS A 71 -13.788 -4.293 16.436 1.00 4.45 C ATOM 313 NZ LYS A 71 -12.925 -3.795 15.336 1.00 45.03 N1+ ATOM 0 H LYS A 71 -12.023 0.647 15.858 1.00 41.14 H new ATOM 0 HA LYS A 71 -12.518 0.033 18.567 1.00 2.53 H new ATOM 0 HB2 LYS A 71 -14.061 -0.310 16.633 1.00 64.12 H new ATOM 0 HB3 LYS A 71 -13.018 -1.589 16.042 1.00 64.12 H new ATOM 0 HG2 LYS A 71 -14.238 -1.774 18.796 1.00 32.25 H new ATOM 0 HG3 LYS A 71 -15.189 -2.167 17.378 1.00 32.25 H new ATOM 0 HD2 LYS A 71 -12.525 -3.506 18.000 1.00 25.03 H new ATOM 0 HD3 LYS A 71 -14.060 -4.129 18.571 1.00 25.03 H new ATOM 0 HE2 LYS A 71 -13.591 -5.354 16.586 1.00 4.45 H new ATOM 0 HE3 LYS A 71 -14.831 -4.203 16.134 1.00 4.45 H new ATOM 0 HZ1 LYS A 71 -13.066 -4.383 14.490 1.00 45.03 H new ATOM 0 HZ2 LYS A 71 -13.175 -2.809 15.118 1.00 45.03 H new ATOM 0 HZ3 LYS A 71 -11.928 -3.843 15.628 1.00 45.03 H new ATOM 327 N GLU A 72 -10.140 -1.701 17.117 1.00 63.32 N ATOM 328 CA GLU A 72 -9.034 -2.646 17.367 1.00 62.11 C ATOM 329 C GLU A 72 -8.130 -2.142 18.495 1.00 30.44 C ATOM 330 O GLU A 72 -7.654 -2.917 19.325 1.00 65.12 O ATOM 331 CB GLU A 72 -8.204 -2.868 16.091 1.00 34.32 C ATOM 332 CG GLU A 72 -8.981 -3.466 14.924 1.00 52.10 C ATOM 333 CD GLU A 72 -9.500 -4.856 15.214 1.00 42.23 C ATOM 334 OE1 GLU A 72 -10.575 -4.985 15.841 1.00 60.23 O1- ATOM 335 OE2 GLU A 72 -8.851 -5.852 14.814 1.00 23.44 O ATOM 0 H GLU A 72 -10.122 -1.274 16.191 1.00 63.32 H new ATOM 0 HA GLU A 72 -9.473 -3.597 17.669 1.00 62.11 H new ATOM 0 HB2 GLU A 72 -7.781 -1.913 15.778 1.00 34.32 H new ATOM 0 HB3 GLU A 72 -7.367 -3.525 16.328 1.00 34.32 H new ATOM 0 HG2 GLU A 72 -9.820 -2.814 14.680 1.00 52.10 H new ATOM 0 HG3 GLU A 72 -8.338 -3.500 14.045 1.00 52.10 H new ATOM 342 N LYS A 73 -7.915 -0.838 18.533 1.00 55.53 N ATOM 343 CA LYS A 73 -7.099 -0.239 19.563 1.00 33.44 C ATOM 344 C LYS A 73 -7.949 0.008 20.818 1.00 64.03 C ATOM 345 O LYS A 73 -7.443 0.074 21.941 1.00 34.12 O ATOM 346 CB LYS A 73 -6.482 1.062 19.046 1.00 41.15 C ATOM 347 CG LYS A 73 -5.533 1.718 20.021 1.00 71.55 C ATOM 348 CD LYS A 73 -4.903 2.960 19.430 1.00 15.43 C ATOM 349 CE LYS A 73 -3.990 3.649 20.435 1.00 33.15 C ATOM 350 NZ LYS A 73 -2.845 2.799 20.830 1.00 10.23 N1+ ATOM 0 H LYS A 73 -8.298 -0.176 17.858 1.00 55.53 H new ATOM 0 HA LYS A 73 -6.287 -0.916 19.829 1.00 33.44 H new ATOM 0 HB2 LYS A 73 -5.949 0.856 18.118 1.00 41.15 H new ATOM 0 HB3 LYS A 73 -7.282 1.762 18.806 1.00 41.15 H new ATOM 0 HG2 LYS A 73 -6.070 1.980 20.933 1.00 71.55 H new ATOM 0 HG3 LYS A 73 -4.752 1.011 20.302 1.00 71.55 H new ATOM 0 HD2 LYS A 73 -4.332 2.693 18.541 1.00 15.43 H new ATOM 0 HD3 LYS A 73 -5.684 3.651 19.112 1.00 15.43 H new ATOM 0 HE2 LYS A 73 -3.618 4.579 20.006 1.00 33.15 H new ATOM 0 HE3 LYS A 73 -4.565 3.915 21.322 1.00 33.15 H new ATOM 0 HZ1 LYS A 73 -2.166 3.365 21.378 1.00 10.23 H new ATOM 0 HZ2 LYS A 73 -3.185 2.007 21.412 1.00 10.23 H new ATOM 0 HZ3 LYS A 73 -2.378 2.427 19.978 1.00 10.23 H new ATOM 364 N GLY A 74 -9.238 0.120 20.618 1.00 73.41 N ATOM 365 CA GLY A 74 -10.144 0.259 21.721 1.00 25.22 C ATOM 366 C GLY A 74 -10.652 1.663 21.924 1.00 13.44 C ATOM 367 O GLY A 74 -10.824 2.102 23.063 1.00 53.32 O ATOM 0 H GLY A 74 -9.680 0.117 19.699 1.00 73.41 H new ATOM 0 HA2 GLY A 74 -10.994 -0.405 21.565 1.00 25.22 H new ATOM 0 HA3 GLY A 74 -9.645 -0.071 22.632 1.00 25.22 H new