USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 165 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 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 MET CE :methyl -149:sc= -0.11 (180deg=-0.617) USER MOD Single : A 3 HIS : no HE2:sc= -0.0942 K(o=-0.094,f=-2.5!) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0515) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.00146) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.701 2.338 -5.136 1.00 44.11 N ATOM 2 CA SER A 1 3.116 1.273 -4.231 1.00 21.04 C ATOM 3 C SER A 1 2.032 0.205 -4.115 1.00 43.40 C ATOM 4 O SER A 1 0.993 0.426 -3.494 1.00 72.42 O ATOM 5 CB SER A 1 3.434 1.845 -2.848 1.00 13.23 C ATOM 6 OG SER A 1 4.545 2.723 -2.902 1.00 12.01 O ATOM 0 H1 SER A 1 3.454 3.053 -5.199 1.00 44.11 H new ATOM 0 H2 SER A 1 2.521 1.941 -6.080 1.00 44.11 H new ATOM 0 H3 SER A 1 1.832 2.781 -4.775 1.00 44.11 H new ATOM 0 HA SER A 1 4.014 0.811 -4.641 1.00 21.04 H new ATOM 0 HB2 SER A 1 2.564 2.377 -2.462 1.00 13.23 H new ATOM 0 HB3 SER A 1 3.643 1.031 -2.154 1.00 13.23 H new ATOM 0 HG SER A 1 4.727 3.076 -2.006 1.00 12.01 H new ATOM 12 N MET A 2 2.284 -0.952 -4.718 1.00 51.10 N ATOM 13 CA MET A 2 1.331 -2.055 -4.682 1.00 54.13 C ATOM 14 C MET A 2 1.977 -3.314 -4.114 1.00 63.11 C ATOM 15 O MET A 2 3.149 -3.306 -3.736 1.00 2.43 O ATOM 16 CB MET A 2 0.789 -2.334 -6.085 1.00 73.44 C ATOM 17 CG MET A 2 1.810 -2.968 -7.016 1.00 51.12 C ATOM 18 SD MET A 2 1.151 -3.273 -8.666 1.00 55.35 S ATOM 19 CE MET A 2 -0.139 -4.462 -8.302 1.00 4.52 C ATOM 0 H MET A 2 3.139 -1.150 -5.237 1.00 51.10 H new ATOM 0 HA MET A 2 0.505 -1.768 -4.031 1.00 54.13 H new ATOM 0 HB2 MET A 2 -0.077 -2.991 -6.007 1.00 73.44 H new ATOM 0 HB3 MET A 2 0.441 -1.399 -6.524 1.00 73.44 H new ATOM 0 HG2 MET A 2 2.681 -2.317 -7.092 1.00 51.12 H new ATOM 0 HG3 MET A 2 2.153 -3.909 -6.586 1.00 51.12 H new ATOM 0 HE1 MET A 2 -0.261 -5.138 -9.149 1.00 4.52 H new ATOM 0 HE2 MET A 2 0.134 -5.036 -7.416 1.00 4.52 H new ATOM 0 HE3 MET A 2 -1.077 -3.937 -8.119 1.00 4.52 H new ATOM 29 N HIS A 3 1.206 -4.396 -4.057 1.00 5.44 N ATOM 30 CA HIS A 3 1.705 -5.663 -3.534 1.00 42.04 C ATOM 31 C HIS A 3 1.759 -6.720 -4.633 1.00 41.24 C ATOM 32 O HIS A 3 1.063 -6.634 -5.645 1.00 61.14 O ATOM 33 CB HIS A 3 0.820 -6.149 -2.386 1.00 64.22 C ATOM 34 CG HIS A 3 -0.645 -5.997 -2.654 1.00 34.42 C ATOM 35 ND1 HIS A 3 -1.228 -6.322 -3.861 1.00 24.11 N ATOM 36 CD2 HIS A 3 -1.649 -5.554 -1.861 1.00 1.00 C ATOM 37 CE1 HIS A 3 -2.525 -6.083 -3.800 1.00 35.34 C ATOM 38 NE2 HIS A 3 -2.807 -5.617 -2.596 1.00 61.03 N ATOM 0 H HIS A 3 0.234 -4.421 -4.366 1.00 5.44 H new ATOM 0 HA HIS A 3 2.716 -5.501 -3.160 1.00 42.04 H new ATOM 0 HB2 HIS A 3 1.038 -7.199 -2.189 1.00 64.22 H new ATOM 0 HB3 HIS A 3 1.075 -5.596 -1.482 1.00 64.22 H new ATOM 0 HD1 HIS A 3 -0.734 -6.690 -4.674 1.00 24.11 H new ATOM 0 HD2 HIS A 3 -1.556 -5.214 -0.840 1.00 1.00 H new ATOM 0 HE1 HIS A 3 -3.235 -6.241 -4.598 1.00 35.34 H new ATOM 46 N PRO A 4 2.606 -7.741 -4.432 1.00 55.24 N ATOM 47 CA PRO A 4 2.771 -8.833 -5.396 1.00 33.55 C ATOM 48 C PRO A 4 1.544 -9.736 -5.464 1.00 75.12 C ATOM 49 O PRO A 4 1.552 -10.852 -4.946 1.00 52.11 O ATOM 50 CB PRO A 4 3.974 -9.607 -4.851 1.00 71.41 C ATOM 51 CG PRO A 4 3.986 -9.311 -3.391 1.00 73.21 C ATOM 52 CD PRO A 4 3.466 -7.907 -3.249 1.00 61.32 C ATOM 0 HA PRO A 4 2.909 -8.463 -6.412 1.00 33.55 H new ATOM 0 HB2 PRO A 4 3.874 -10.676 -5.037 1.00 71.41 H new ATOM 0 HB3 PRO A 4 4.900 -9.286 -5.328 1.00 71.41 H new ATOM 0 HG2 PRO A 4 3.360 -10.016 -2.845 1.00 73.21 H new ATOM 0 HG3 PRO A 4 4.993 -9.397 -2.984 1.00 73.21 H new ATOM 0 HD2 PRO A 4 2.905 -7.778 -2.323 1.00 61.32 H new ATOM 0 HD3 PRO A 4 4.276 -7.178 -3.235 1.00 61.32 H new ATOM 60 N GLY A 5 0.489 -9.245 -6.108 1.00 73.41 N ATOM 61 CA GLY A 5 -0.731 -10.021 -6.233 1.00 33.52 C ATOM 62 C GLY A 5 -0.807 -10.777 -7.545 1.00 5.40 C ATOM 63 O GLY A 5 -1.391 -11.858 -7.615 1.00 32.13 O ATOM 0 H GLY A 5 0.458 -8.324 -6.545 1.00 73.41 H new ATOM 0 HA2 GLY A 5 -0.794 -10.728 -5.406 1.00 33.52 H new ATOM 0 HA3 GLY A 5 -1.591 -9.356 -6.150 1.00 33.52 H new ATOM 67 N HIS A 6 -0.215 -10.206 -8.589 1.00 42.44 N ATOM 68 CA HIS A 6 -0.218 -10.832 -9.907 1.00 13.32 C ATOM 69 C HIS A 6 0.720 -12.034 -9.939 1.00 60.32 C ATOM 70 O HIS A 6 0.435 -13.040 -10.591 1.00 1.10 O ATOM 71 CB HIS A 6 0.193 -9.820 -10.977 1.00 23.03 C ATOM 72 CG HIS A 6 -0.855 -9.594 -12.022 1.00 51.11 C ATOM 73 ND1 HIS A 6 -1.989 -8.842 -11.800 1.00 54.22 N ATOM 74 CD2 HIS A 6 -0.936 -10.025 -13.303 1.00 2.42 C ATOM 75 CE1 HIS A 6 -2.723 -8.821 -12.898 1.00 71.15 C ATOM 76 NE2 HIS A 6 -2.106 -9.531 -13.826 1.00 23.05 N ATOM 0 H HIS A 6 0.273 -9.311 -8.548 1.00 42.44 H new ATOM 0 HA HIS A 6 -1.230 -11.178 -10.116 1.00 13.32 H new ATOM 0 HB2 HIS A 6 0.426 -8.870 -10.496 1.00 23.03 H new ATOM 0 HB3 HIS A 6 1.107 -10.165 -11.460 1.00 23.03 H new ATOM 0 HD2 HIS A 6 -0.215 -10.642 -13.818 1.00 2.42 H new ATOM 0 HE1 HIS A 6 -3.667 -8.310 -13.017 1.00 71.15 H new ATOM 0 HE2 HIS A 6 -2.444 -9.687 -14.776 1.00 23.05 H new ATOM 84 N LEU A 7 1.840 -11.924 -9.233 1.00 33.01 N ATOM 85 CA LEU A 7 2.821 -13.002 -9.181 1.00 60.22 C ATOM 86 C LEU A 7 2.436 -14.039 -8.130 1.00 43.33 C ATOM 87 O LEU A 7 3.000 -15.132 -8.085 1.00 62.32 O ATOM 88 CB LEU A 7 4.210 -12.440 -8.875 1.00 1.23 C ATOM 89 CG LEU A 7 4.338 -11.635 -7.581 1.00 31.02 C ATOM 90 CD1 LEU A 7 5.316 -12.306 -6.629 1.00 44.23 C ATOM 91 CD2 LEU A 7 4.776 -10.209 -7.881 1.00 13.21 C ATOM 0 H LEU A 7 2.091 -11.099 -8.689 1.00 33.01 H new ATOM 0 HA LEU A 7 2.840 -13.490 -10.156 1.00 60.22 H new ATOM 0 HB2 LEU A 7 4.915 -13.270 -8.834 1.00 1.23 H new ATOM 0 HB3 LEU A 7 4.514 -11.804 -9.707 1.00 1.23 H new ATOM 0 HG LEU A 7 3.361 -11.600 -7.100 1.00 31.02 H new ATOM 0 HD11 LEU A 7 5.394 -11.719 -5.714 1.00 44.23 H new ATOM 0 HD12 LEU A 7 4.960 -13.308 -6.388 1.00 44.23 H new ATOM 0 HD13 LEU A 7 6.296 -12.373 -7.102 1.00 44.23 H new ATOM 0 HD21 LEU A 7 4.862 -9.651 -6.949 1.00 13.21 H new ATOM 0 HD22 LEU A 7 5.742 -10.224 -8.385 1.00 13.21 H new ATOM 0 HD23 LEU A 7 4.038 -9.729 -8.524 1.00 13.21 H new ATOM 103 N LYS A 8 1.471 -13.689 -7.287 1.00 51.42 N ATOM 104 CA LYS A 8 1.007 -14.589 -6.238 1.00 52.32 C ATOM 105 C LYS A 8 0.955 -16.028 -6.740 1.00 71.20 C ATOM 106 O LYS A 8 1.181 -16.969 -5.980 1.00 74.24 O ATOM 107 CB LYS A 8 -0.377 -14.159 -5.744 1.00 64.44 C ATOM 108 CG LYS A 8 -1.508 -14.574 -6.669 1.00 51.20 C ATOM 109 CD LYS A 8 -2.852 -14.078 -6.162 1.00 72.42 C ATOM 110 CE LYS A 8 -3.981 -14.470 -7.103 1.00 53.43 C ATOM 111 NZ LYS A 8 -4.220 -15.939 -7.102 1.00 33.41 N ATOM 0 H LYS A 8 0.994 -12.787 -7.310 1.00 51.42 H new ATOM 0 HA LYS A 8 1.714 -14.537 -5.410 1.00 52.32 H new ATOM 0 HB2 LYS A 8 -0.550 -14.587 -4.757 1.00 64.44 H new ATOM 0 HB3 LYS A 8 -0.392 -13.075 -5.629 1.00 64.44 H new ATOM 0 HG2 LYS A 8 -1.326 -14.178 -7.668 1.00 51.20 H new ATOM 0 HG3 LYS A 8 -1.529 -15.660 -6.755 1.00 51.20 H new ATOM 0 HD2 LYS A 8 -3.043 -14.490 -5.171 1.00 72.42 H new ATOM 0 HD3 LYS A 8 -2.825 -12.993 -6.056 1.00 72.42 H new ATOM 0 HE2 LYS A 8 -4.895 -13.953 -6.809 1.00 53.43 H new ATOM 0 HE3 LYS A 8 -3.741 -14.142 -8.114 1.00 53.43 H new ATOM 0 HZ1 LYS A 8 -5.070 -16.153 -7.662 1.00 33.41 H new ATOM 0 HZ2 LYS A 8 -3.400 -16.424 -7.518 1.00 33.41 H new ATOM 0 HZ3 LYS A 8 -4.357 -16.268 -6.125 1.00 33.41 H new ATOM 125 N GLY A 9 0.657 -16.192 -8.026 1.00 3.24 N ATOM 126 CA GLY A 9 0.583 -17.520 -8.607 1.00 12.53 C ATOM 127 C GLY A 9 1.915 -18.242 -8.575 1.00 30.05 C ATOM 128 O GLY A 9 2.471 -18.485 -7.503 1.00 45.55 O ATOM 0 H GLY A 9 0.466 -15.429 -8.675 1.00 3.24 H new ATOM 0 HA2 GLY A 9 -0.159 -18.109 -8.067 1.00 12.53 H new ATOM 0 HA3 GLY A 9 0.240 -17.443 -9.639 1.00 12.53 H new ATOM 132 N ARG A 10 2.427 -18.588 -9.751 1.00 21.30 N ATOM 133 CA ARG A 10 3.701 -19.290 -9.853 1.00 31.20 C ATOM 134 C ARG A 10 4.868 -18.308 -9.804 1.00 70.52 C ATOM 135 O ARG A 10 5.932 -18.621 -9.271 1.00 31.10 O ATOM 136 CB ARG A 10 3.758 -20.103 -11.148 1.00 55.50 C ATOM 137 CG ARG A 10 4.856 -21.152 -11.161 1.00 25.52 C ATOM 138 CD ARG A 10 6.122 -20.626 -11.819 1.00 61.23 C ATOM 139 NE ARG A 10 6.973 -21.706 -12.312 1.00 75.41 N ATOM 140 CZ ARG A 10 6.764 -22.340 -13.461 1.00 21.11 C ATOM 141 NH1 ARG A 10 5.739 -22.003 -14.231 1.00 41.13 N ATOM 142 NH2 ARG A 10 7.582 -23.313 -13.841 1.00 43.03 N ATOM 0 H ARG A 10 1.979 -18.394 -10.647 1.00 21.30 H new ATOM 0 HA ARG A 10 3.783 -19.968 -9.003 1.00 31.20 H new ATOM 0 HB2 ARG A 10 2.797 -20.594 -11.301 1.00 55.50 H new ATOM 0 HB3 ARG A 10 3.907 -19.423 -11.987 1.00 55.50 H new ATOM 0 HG2 ARG A 10 5.077 -21.461 -10.139 1.00 25.52 H new ATOM 0 HG3 ARG A 10 4.509 -22.037 -11.694 1.00 25.52 H new ATOM 0 HD2 ARG A 10 5.854 -19.969 -12.647 1.00 61.23 H new ATOM 0 HD3 ARG A 10 6.680 -20.024 -11.102 1.00 61.23 H new ATOM 0 HE ARG A 10 7.771 -21.989 -11.743 1.00 75.41 H new ATOM 0 HH11 ARG A 10 5.108 -21.255 -13.942 1.00 41.13 H new ATOM 0 HH12 ARG A 10 5.581 -22.491 -15.112 1.00 41.13 H new ATOM 0 HH21 ARG A 10 8.372 -23.575 -13.251 1.00 43.03 H new ATOM 0 HH22 ARG A 10 7.421 -23.799 -14.723 1.00 43.03 H new ATOM 156 N GLU A 11 4.660 -17.121 -10.365 1.00 71.30 N ATOM 157 CA GLU A 11 5.696 -16.095 -10.386 1.00 73.12 C ATOM 158 C GLU A 11 6.198 -15.800 -8.976 1.00 10.12 C ATOM 159 O GLU A 11 7.301 -15.285 -8.794 1.00 5.41 O ATOM 160 CB GLU A 11 5.161 -14.813 -11.028 1.00 4.11 C ATOM 161 CG GLU A 11 5.486 -14.691 -12.507 1.00 65.52 C ATOM 162 CD GLU A 11 5.299 -15.997 -13.255 1.00 25.53 C ATOM 163 OE1 GLU A 11 4.155 -16.495 -13.301 1.00 31.33 O ATOM 164 OE2 GLU A 11 6.297 -16.522 -13.793 1.00 54.31 O ATOM 0 H GLU A 11 3.785 -16.846 -10.811 1.00 71.30 H new ATOM 0 HA GLU A 11 6.531 -16.469 -10.979 1.00 73.12 H new ATOM 0 HB2 GLU A 11 4.079 -14.776 -10.898 1.00 4.11 H new ATOM 0 HB3 GLU A 11 5.575 -13.953 -10.502 1.00 4.11 H new ATOM 0 HG2 GLU A 11 4.850 -13.927 -12.953 1.00 65.52 H new ATOM 0 HG3 GLU A 11 6.516 -14.355 -12.622 1.00 65.52 H new ATOM 171 N ILE A 12 5.380 -16.130 -7.982 1.00 2.42 N ATOM 172 CA ILE A 12 5.741 -15.901 -6.588 1.00 42.43 C ATOM 173 C ILE A 12 7.138 -16.433 -6.288 1.00 3.42 C ATOM 174 O ILE A 12 7.811 -15.960 -5.373 1.00 15.45 O ATOM 175 CB ILE A 12 4.734 -16.563 -5.630 1.00 24.53 C ATOM 176 CG1 ILE A 12 5.002 -16.122 -4.189 1.00 71.13 C ATOM 177 CG2 ILE A 12 4.809 -18.078 -5.748 1.00 22.42 C ATOM 178 CD1 ILE A 12 3.805 -16.276 -3.278 1.00 34.11 C ATOM 0 H ILE A 12 4.463 -16.557 -8.116 1.00 2.42 H new ATOM 0 HA ILE A 12 5.724 -14.823 -6.430 1.00 42.43 H new ATOM 0 HB ILE A 12 3.729 -16.245 -5.906 1.00 24.53 H new ATOM 0 HG12 ILE A 12 5.831 -16.704 -3.788 1.00 71.13 H new ATOM 0 HG13 ILE A 12 5.316 -15.078 -4.189 1.00 71.13 H new ATOM 0 HG21 ILE A 12 4.091 -18.532 -5.065 1.00 22.42 H new ATOM 0 HG22 ILE A 12 4.575 -18.375 -6.770 1.00 22.42 H new ATOM 0 HG23 ILE A 12 5.814 -18.413 -5.494 1.00 22.42 H new ATOM 0 HD11 ILE A 12 4.067 -15.945 -2.273 1.00 34.11 H new ATOM 0 HD12 ILE A 12 2.980 -15.672 -3.656 1.00 34.11 H new ATOM 0 HD13 ILE A 12 3.503 -17.323 -3.247 1.00 34.11 H new ATOM 190 N GLY A 13 7.570 -17.420 -7.067 1.00 42.41 N ATOM 191 CA GLY A 13 8.886 -17.999 -6.870 1.00 1.12 C ATOM 192 C GLY A 13 9.983 -16.953 -6.848 1.00 52.23 C ATOM 193 O GLY A 13 10.971 -17.095 -6.129 1.00 11.25 O ATOM 0 H GLY A 13 7.032 -17.829 -7.831 1.00 42.41 H new ATOM 0 HA2 GLY A 13 8.899 -18.554 -5.932 1.00 1.12 H new ATOM 0 HA3 GLY A 13 9.087 -18.715 -7.667 1.00 1.12 H new ATOM 197 N MET A 14 9.810 -15.900 -7.641 1.00 12.04 N ATOM 198 CA MET A 14 10.794 -14.826 -7.710 1.00 11.04 C ATOM 199 C MET A 14 10.638 -13.869 -6.532 1.00 30.21 C ATOM 200 O MET A 14 11.578 -13.164 -6.165 1.00 54.42 O ATOM 201 CB MET A 14 10.653 -14.060 -9.026 1.00 52.23 C ATOM 202 CG MET A 14 10.691 -14.953 -10.256 1.00 2.40 C ATOM 203 SD MET A 14 10.997 -14.030 -11.775 1.00 23.23 S ATOM 204 CE MET A 14 12.629 -14.626 -12.210 1.00 5.15 C ATOM 0 H MET A 14 8.998 -15.768 -8.244 1.00 12.04 H new ATOM 0 HA MET A 14 11.787 -15.273 -7.663 1.00 11.04 H new ATOM 0 HB2 MET A 14 9.713 -13.508 -9.017 1.00 52.23 H new ATOM 0 HB3 MET A 14 11.454 -13.324 -9.096 1.00 52.23 H new ATOM 0 HG2 MET A 14 11.469 -15.706 -10.130 1.00 2.40 H new ATOM 0 HG3 MET A 14 9.744 -15.485 -10.343 1.00 2.40 H new ATOM 0 HE1 MET A 14 12.958 -14.146 -13.132 1.00 5.15 H new ATOM 0 HE2 MET A 14 13.328 -14.390 -11.408 1.00 5.15 H new ATOM 0 HE3 MET A 14 12.595 -15.706 -12.355 1.00 5.15 H new ATOM 214 N TRP A 15 9.447 -13.851 -5.944 1.00 41.24 N ATOM 215 CA TRP A 15 9.169 -12.980 -4.808 1.00 41.30 C ATOM 216 C TRP A 15 10.246 -13.121 -3.738 1.00 12.32 C ATOM 217 O TRP A 15 10.954 -12.163 -3.427 1.00 2.13 O ATOM 218 CB TRP A 15 7.797 -13.304 -4.215 1.00 1.45 C ATOM 219 CG TRP A 15 7.341 -12.306 -3.194 1.00 11.35 C ATOM 220 CD1 TRP A 15 7.612 -10.967 -3.178 1.00 35.22 C ATOM 221 CD2 TRP A 15 6.536 -12.568 -2.039 1.00 52.10 C ATOM 222 NE1 TRP A 15 7.023 -10.381 -2.083 1.00 21.51 N ATOM 223 CE2 TRP A 15 6.357 -11.342 -1.369 1.00 14.10 C ATOM 224 CE3 TRP A 15 5.947 -13.718 -1.507 1.00 61.32 C ATOM 225 CZ2 TRP A 15 5.615 -11.237 -0.195 1.00 51.23 C ATOM 226 CZ3 TRP A 15 5.212 -13.612 -0.342 1.00 74.42 C ATOM 227 CH2 TRP A 15 5.050 -12.379 0.303 1.00 31.21 C ATOM 0 H TRP A 15 8.659 -14.429 -6.235 1.00 41.24 H new ATOM 0 HA TRP A 15 9.169 -11.949 -5.163 1.00 41.30 H new ATOM 0 HB2 TRP A 15 7.063 -13.351 -5.020 1.00 1.45 H new ATOM 0 HB3 TRP A 15 7.831 -14.292 -3.757 1.00 1.45 H new ATOM 0 HD1 TRP A 15 8.202 -10.446 -3.917 1.00 35.22 H new ATOM 0 HE1 TRP A 15 7.074 -9.391 -1.841 1.00 21.51 H new ATOM 0 HE3 TRP A 15 6.064 -14.673 -1.998 1.00 61.32 H new ATOM 0 HZ2 TRP A 15 5.490 -10.288 0.304 1.00 51.23 H new ATOM 0 HZ3 TRP A 15 4.754 -14.495 0.079 1.00 74.42 H new ATOM 0 HH2 TRP A 15 4.468 -12.329 1.211 1.00 31.21 H new ATOM 238 N TYR A 16 10.364 -14.319 -3.178 1.00 71.50 N ATOM 239 CA TYR A 16 11.354 -14.584 -2.141 1.00 34.44 C ATOM 240 C TYR A 16 12.762 -14.618 -2.727 1.00 33.22 C ATOM 241 O TYR A 16 13.739 -14.324 -2.040 1.00 3.32 O ATOM 242 CB TYR A 16 11.048 -15.910 -1.442 1.00 21.33 C ATOM 243 CG TYR A 16 11.448 -17.126 -2.247 1.00 53.35 C ATOM 244 CD1 TYR A 16 12.733 -17.648 -2.163 1.00 13.31 C ATOM 245 CD2 TYR A 16 10.541 -17.751 -3.094 1.00 60.40 C ATOM 246 CE1 TYR A 16 13.103 -18.758 -2.898 1.00 13.53 C ATOM 247 CE2 TYR A 16 10.902 -18.862 -3.831 1.00 73.44 C ATOM 248 CZ TYR A 16 12.184 -19.362 -3.730 1.00 54.41 C ATOM 249 OH TYR A 16 12.547 -20.467 -4.464 1.00 62.31 O ATOM 0 H TYR A 16 9.786 -15.123 -3.425 1.00 71.50 H new ATOM 0 HA TYR A 16 11.304 -13.776 -1.411 1.00 34.44 H new ATOM 0 HB2 TYR A 16 11.566 -15.933 -0.483 1.00 21.33 H new ATOM 0 HB3 TYR A 16 9.980 -15.961 -1.229 1.00 21.33 H new ATOM 0 HD1 TYR A 16 13.455 -17.178 -1.512 1.00 13.31 H new ATOM 0 HD2 TYR A 16 9.537 -17.362 -3.177 1.00 60.40 H new ATOM 0 HE1 TYR A 16 14.106 -19.150 -2.821 1.00 13.53 H new ATOM 0 HE2 TYR A 16 10.184 -19.337 -4.483 1.00 73.44 H new ATOM 0 HH TYR A 16 11.783 -20.771 -4.997 1.00 62.31 H new ATOM 259 N ALA A 17 12.856 -14.979 -4.002 1.00 71.23 N ATOM 260 CA ALA A 17 14.143 -15.049 -4.683 1.00 72.33 C ATOM 261 C ALA A 17 14.884 -13.719 -4.595 1.00 74.34 C ATOM 262 O ALA A 17 16.113 -13.677 -4.645 1.00 1.10 O ATOM 263 CB ALA A 17 13.949 -15.453 -6.138 1.00 1.54 C ATOM 0 H ALA A 17 12.056 -15.228 -4.584 1.00 71.23 H new ATOM 0 HA ALA A 17 14.749 -15.806 -4.185 1.00 72.33 H new ATOM 0 HB1 ALA A 17 14.918 -15.501 -6.635 1.00 1.54 H new ATOM 0 HB2 ALA A 17 13.469 -16.431 -6.183 1.00 1.54 H new ATOM 0 HB3 ALA A 17 13.321 -14.717 -6.639 1.00 1.54 H new ATOM 269 N LYS A 18 14.128 -12.634 -4.465 1.00 61.12 N ATOM 270 CA LYS A 18 14.712 -11.302 -4.370 1.00 2.53 C ATOM 271 C LYS A 18 15.191 -11.018 -2.950 1.00 10.25 C ATOM 272 O LYS A 18 14.455 -10.460 -2.135 1.00 23.32 O ATOM 273 CB LYS A 18 13.692 -10.243 -4.796 1.00 63.44 C ATOM 274 CG LYS A 18 14.286 -8.854 -4.949 1.00 55.54 C ATOM 275 CD LYS A 18 15.014 -8.701 -6.274 1.00 41.10 C ATOM 276 CE LYS A 18 15.064 -7.247 -6.719 1.00 31.24 C ATOM 277 NZ LYS A 18 15.272 -7.123 -8.188 1.00 35.31 N ATOM 0 H LYS A 18 13.109 -12.651 -4.423 1.00 61.12 H new ATOM 0 HA LYS A 18 15.571 -11.261 -5.040 1.00 2.53 H new ATOM 0 HB2 LYS A 18 13.243 -10.543 -5.743 1.00 63.44 H new ATOM 0 HB3 LYS A 18 12.889 -10.207 -4.060 1.00 63.44 H new ATOM 0 HG2 LYS A 18 13.493 -8.109 -4.880 1.00 55.54 H new ATOM 0 HG3 LYS A 18 14.977 -8.661 -4.129 1.00 55.54 H new ATOM 0 HD2 LYS A 18 16.028 -9.089 -6.180 1.00 41.10 H new ATOM 0 HD3 LYS A 18 14.514 -9.299 -7.036 1.00 41.10 H new ATOM 0 HE2 LYS A 18 14.135 -6.750 -6.441 1.00 31.24 H new ATOM 0 HE3 LYS A 18 15.870 -6.734 -6.194 1.00 31.24 H new ATOM 0 HZ1 LYS A 18 15.300 -6.117 -8.451 1.00 35.31 H new ATOM 0 HZ2 LYS A 18 16.171 -7.575 -8.451 1.00 35.31 H new ATOM 0 HZ3 LYS A 18 14.490 -7.590 -8.690 1.00 35.31 H new ATOM 291 N LYS A 19 16.429 -11.404 -2.659 1.00 51.42 N ATOM 292 CA LYS A 19 17.008 -11.189 -1.338 1.00 51.44 C ATOM 293 C LYS A 19 17.891 -9.945 -1.327 1.00 51.13 C ATOM 294 O LYS A 19 18.668 -9.717 -2.254 1.00 20.01 O ATOM 295 CB LYS A 19 17.824 -12.411 -0.912 1.00 4.42 C ATOM 296 CG LYS A 19 17.080 -13.725 -1.070 1.00 31.01 C ATOM 297 CD LYS A 19 17.712 -14.828 -0.238 1.00 5.23 C ATOM 298 CE LYS A 19 17.205 -14.805 1.196 1.00 72.01 C ATOM 299 NZ LYS A 19 15.851 -15.414 1.315 1.00 61.33 N ATOM 0 H LYS A 19 17.051 -11.868 -3.321 1.00 51.42 H new ATOM 0 HA LYS A 19 16.192 -11.040 -0.631 1.00 51.44 H new ATOM 0 HB2 LYS A 19 18.740 -12.449 -1.501 1.00 4.42 H new ATOM 0 HB3 LYS A 19 18.120 -12.294 0.130 1.00 4.42 H new ATOM 0 HG2 LYS A 19 16.040 -13.593 -0.771 1.00 31.01 H new ATOM 0 HG3 LYS A 19 17.075 -14.017 -2.120 1.00 31.01 H new ATOM 0 HD2 LYS A 19 17.491 -15.796 -0.688 1.00 5.23 H new ATOM 0 HD3 LYS A 19 18.796 -14.714 -0.244 1.00 5.23 H new ATOM 0 HE2 LYS A 19 17.903 -15.344 1.837 1.00 72.01 H new ATOM 0 HE3 LYS A 19 17.173 -13.776 1.554 1.00 72.01 H new ATOM 0 HZ1 LYS A 19 15.368 -15.025 2.150 1.00 61.33 H new ATOM 0 HZ2 LYS A 19 15.297 -15.198 0.462 1.00 61.33 H new ATOM 0 HZ3 LYS A 19 15.942 -16.445 1.417 1.00 61.33 H new ATOM 313 N GLN A 20 17.766 -9.146 -0.273 1.00 2.42 N ATOM 314 CA GLN A 20 18.554 -7.926 -0.142 1.00 42.31 C ATOM 315 C GLN A 20 20.042 -8.218 -0.311 1.00 55.33 C ATOM 316 O GLN A 20 20.786 -7.406 -0.863 1.00 75.01 O ATOM 317 CB GLN A 20 18.302 -7.274 1.218 1.00 11.25 C ATOM 318 CG GLN A 20 18.839 -8.081 2.389 1.00 24.10 C ATOM 319 CD GLN A 20 18.126 -7.769 3.690 1.00 72.33 C ATOM 320 OE1 GLN A 20 18.452 -6.798 4.372 1.00 13.35 O ATOM 321 NE2 GLN A 20 17.146 -8.594 4.040 1.00 54.21 N ATOM 0 H GLN A 20 17.127 -9.321 0.503 1.00 2.42 H new ATOM 0 HA GLN A 20 18.245 -7.238 -0.929 1.00 42.31 H new ATOM 0 HB2 GLN A 20 18.761 -6.285 1.228 1.00 11.25 H new ATOM 0 HB3 GLN A 20 17.230 -7.129 1.349 1.00 11.25 H new ATOM 0 HG2 GLN A 20 18.737 -9.144 2.170 1.00 24.10 H new ATOM 0 HG3 GLN A 20 19.904 -7.880 2.506 1.00 24.10 H new ATOM 0 HE21 GLN A 20 16.910 -9.387 3.444 1.00 54.21 H new ATOM 0 HE22 GLN A 20 16.630 -8.435 4.905 1.00 54.21 H new TER 330 GLN A 20