USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 502 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 Set 1.1: A 25 TYR OH : rot 180:sc= 0.576 USER MOD Set 1.2: A 30 LYS NZ :NH3+ 162:sc= 0.634 (180deg=-0.0478) USER MOD Set 2.1: A 29 LYS NZ :NH3+ 160:sc= -0.22 (180deg=-0.595) USER MOD Set 2.2: A 31 GLN : amide:sc= -0.0106 K(o=-0.23,f=-1.7!) USER MOD Set 3.1: A 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 3.2: A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.34 K(o=-0.34,f=-0.92) USER MOD Single : A 12 ASN : amide:sc= -0.35 K(o=-0.35,f=-1.7) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.338 K(o=-0.34,f=-1) USER MOD Single : A 19 LYS NZ :NH3+ -124:sc= 0 (180deg=-0.07) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.413 K(o=-0.41,f=-5.1!) USER MOD Single : A 27 GLN : amide:sc= -0.25 X(o=-0.25,f=-0.24) USER MOD Single : A 28 LYS NZ :NH3+ -171:sc=-0.00322 (180deg=-0.0932) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 78:sc= 0.367 USER MOD Single : A 43 ASN : amide:sc= -0.468 X(o=-0.47,f=-0.00084) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.213 K(o=-0.21,f=-0.8) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 131:sc= 0.441 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -11.986 -6.885 4.794 1.00 0.00 N ATOM 2 CA GLN A 1 -11.939 -7.480 3.446 1.00 0.00 C ATOM 3 C GLN A 1 -12.833 -6.690 2.471 1.00 0.00 C ATOM 4 O GLN A 1 -14.001 -7.040 2.302 1.00 0.00 O ATOM 5 CB GLN A 1 -12.288 -8.984 3.491 1.00 0.00 C ATOM 6 CG GLN A 1 -13.555 -9.366 4.279 1.00 0.00 C ATOM 7 CD GLN A 1 -13.834 -10.869 4.185 1.00 0.00 C ATOM 8 OE1 GLN A 1 -14.674 -11.301 3.398 1.00 0.00 O ATOM 9 NE2 GLN A 1 -13.126 -11.673 4.984 1.00 0.00 N ATOM 0 H1 GLN A 1 -11.377 -7.432 5.436 1.00 0.00 H new ATOM 0 H2 GLN A 1 -11.650 -5.902 4.751 1.00 0.00 H new ATOM 0 H3 GLN A 1 -12.964 -6.901 5.147 1.00 0.00 H new ATOM 0 HA GLN A 1 -10.919 -7.410 3.068 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -12.401 -9.340 2.467 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -11.442 -9.519 3.923 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -13.436 -9.080 5.324 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -14.409 -8.810 3.892 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -12.437 -11.278 5.624 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -13.274 -12.682 4.953 1.00 0.00 H new ATOM 20 N PRO A 2 -12.317 -5.621 1.823 1.00 0.00 N ATOM 21 CA PRO A 2 -13.067 -4.800 0.874 1.00 0.00 C ATOM 22 C PRO A 2 -13.314 -5.606 -0.412 1.00 0.00 C ATOM 23 O PRO A 2 -14.259 -6.396 -0.438 1.00 0.00 O ATOM 24 CB PRO A 2 -12.235 -3.526 0.687 1.00 0.00 C ATOM 25 CG PRO A 2 -10.804 -4.007 0.936 1.00 0.00 C ATOM 26 CD PRO A 2 -10.982 -5.069 2.017 1.00 0.00 C ATOM 0 HA PRO A 2 -14.062 -4.517 1.218 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -12.352 -3.111 -0.314 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -12.527 -2.747 1.391 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -10.355 -4.421 0.033 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.158 -3.195 1.270 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -10.222 -5.846 1.930 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.880 -4.634 3.011 1.00 0.00 H new ATOM 34 N LEU A 3 -12.513 -5.420 -1.479 1.00 0.00 N ATOM 35 CA LEU A 3 -12.682 -6.183 -2.715 1.00 0.00 C ATOM 36 C LEU A 3 -11.912 -7.487 -2.515 1.00 0.00 C ATOM 37 O LEU A 3 -12.489 -8.564 -2.367 1.00 0.00 O ATOM 38 CB LEU A 3 -12.277 -5.390 -3.976 1.00 0.00 C ATOM 39 CG LEU A 3 -12.991 -5.873 -5.262 1.00 0.00 C ATOM 40 CD1 LEU A 3 -12.399 -5.182 -6.502 1.00 0.00 C ATOM 41 CD2 LEU A 3 -12.918 -7.394 -5.477 1.00 0.00 C ATOM 0 H LEU A 3 -11.746 -4.748 -1.503 1.00 0.00 H new ATOM 0 HA LEU A 3 -13.733 -6.400 -2.905 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.501 -4.335 -3.820 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.199 -5.470 -4.116 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.039 -5.606 -5.127 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.914 -5.535 -7.396 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.525 -4.103 -6.412 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -11.338 -5.418 -6.578 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -13.440 -7.657 -6.397 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -11.875 -7.701 -5.551 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -13.387 -7.903 -4.635 1.00 0.00 H new ATOM 53 N ARG A 4 -10.592 -7.335 -2.469 1.00 0.00 N ATOM 54 CA ARG A 4 -9.585 -8.348 -2.283 1.00 0.00 C ATOM 55 C ARG A 4 -9.063 -8.345 -0.844 1.00 0.00 C ATOM 56 O ARG A 4 -9.358 -7.468 -0.030 1.00 0.00 O ATOM 57 CB ARG A 4 -8.439 -8.039 -3.246 1.00 0.00 C ATOM 58 CG ARG A 4 -8.718 -8.476 -4.690 1.00 0.00 C ATOM 59 CD ARG A 4 -7.452 -8.355 -5.551 1.00 0.00 C ATOM 60 NE ARG A 4 -7.726 -8.639 -6.967 1.00 0.00 N ATOM 61 CZ ARG A 4 -7.874 -9.859 -7.518 1.00 0.00 C ATOM 62 NH1 ARG A 4 -7.778 -10.977 -6.781 1.00 0.00 N ATOM 63 NH2 ARG A 4 -8.123 -9.959 -8.831 1.00 0.00 N ATOM 0 H ARG A 4 -10.173 -6.411 -2.571 1.00 0.00 H new ATOM 0 HA ARG A 4 -10.010 -9.332 -2.479 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.241 -6.967 -3.231 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.535 -8.535 -2.893 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.073 -9.506 -4.701 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.512 -7.861 -5.114 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.042 -7.350 -5.455 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.694 -9.046 -5.182 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.812 -7.837 -7.591 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.589 -10.914 -5.781 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.894 -11.890 -7.221 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.198 -9.117 -9.401 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.237 -10.877 -9.260 1.00 0.00 H new ATOM 77 N LYS A 5 -8.287 -9.395 -0.570 1.00 0.00 N ATOM 78 CA LYS A 5 -7.606 -9.675 0.691 1.00 0.00 C ATOM 79 C LYS A 5 -6.199 -9.077 0.711 1.00 0.00 C ATOM 80 O LYS A 5 -5.600 -8.966 1.781 1.00 0.00 O ATOM 81 CB LYS A 5 -7.610 -11.188 0.986 1.00 0.00 C ATOM 82 CG LYS A 5 -8.908 -11.681 1.649 1.00 0.00 C ATOM 83 CD LYS A 5 -10.177 -11.434 0.818 1.00 0.00 C ATOM 84 CE LYS A 5 -11.386 -12.123 1.465 1.00 0.00 C ATOM 85 NZ LYS A 5 -12.634 -11.831 0.738 1.00 0.00 N ATOM 0 H LYS A 5 -8.107 -10.117 -1.268 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.157 -9.188 1.496 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.458 -11.732 0.054 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.767 -11.426 1.635 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.819 -12.749 1.845 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -9.019 -11.188 2.615 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -10.362 -10.363 0.736 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -10.035 -11.811 -0.195 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -11.222 -13.200 1.488 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -11.482 -11.793 2.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -13.429 -12.313 1.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -12.804 -10.805 0.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -12.552 -12.168 -0.242 1.00 0.00 H new ATOM 99 N LEU A 6 -5.666 -8.703 -0.459 1.00 0.00 N ATOM 100 CA LEU A 6 -4.367 -8.057 -0.578 1.00 0.00 C ATOM 101 C LEU A 6 -4.395 -6.709 0.150 1.00 0.00 C ATOM 102 O LEU A 6 -3.378 -6.252 0.667 1.00 0.00 O ATOM 103 CB LEU A 6 -3.992 -7.882 -2.060 1.00 0.00 C ATOM 104 CG LEU A 6 -2.737 -7.021 -2.284 1.00 0.00 C ATOM 105 CD1 LEU A 6 -1.518 -7.613 -1.559 1.00 0.00 C ATOM 106 CD2 LEU A 6 -2.475 -6.887 -3.790 1.00 0.00 C ATOM 0 H LEU A 6 -6.134 -8.845 -1.354 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.606 -8.684 -0.114 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.831 -8.865 -2.503 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.832 -7.428 -2.587 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.908 -6.030 -1.863 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.647 -6.982 -1.737 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.719 -7.661 -0.489 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.322 -8.617 -1.937 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.586 -6.277 -3.952 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.320 -7.876 -4.222 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.332 -6.413 -4.268 1.00 0.00 H new ATOM 118 N CYS A 7 -5.577 -6.089 0.210 1.00 0.00 N ATOM 119 CA CYS A 7 -5.754 -4.803 0.883 1.00 0.00 C ATOM 120 C CYS A 7 -5.679 -4.969 2.417 1.00 0.00 C ATOM 121 O CYS A 7 -5.473 -3.985 3.126 1.00 0.00 O ATOM 122 CB CYS A 7 -7.047 -4.158 0.378 1.00 0.00 C ATOM 123 SG CYS A 7 -6.949 -3.693 -1.381 1.00 0.00 S ATOM 0 H CYS A 7 -6.431 -6.463 -0.204 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.940 -4.121 0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.876 -4.851 0.522 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.265 -3.272 0.974 1.00 0.00 H new ATOM 128 N ILE A 8 -5.803 -6.211 2.918 1.00 0.00 N ATOM 129 CA ILE A 8 -5.727 -6.607 4.322 1.00 0.00 C ATOM 130 C ILE A 8 -4.344 -7.241 4.625 1.00 0.00 C ATOM 131 O ILE A 8 -4.089 -7.609 5.771 1.00 0.00 O ATOM 132 CB ILE A 8 -6.914 -7.561 4.630 1.00 0.00 C ATOM 133 CG1 ILE A 8 -8.272 -6.903 4.294 1.00 0.00 C ATOM 134 CG2 ILE A 8 -6.943 -8.029 6.099 1.00 0.00 C ATOM 135 CD1 ILE A 8 -8.549 -5.584 5.031 1.00 0.00 C ATOM 0 H ILE A 8 -5.970 -7.011 2.308 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.814 -5.740 4.977 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.756 -8.432 3.994 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.315 -6.719 3.221 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -9.069 -7.608 4.528 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.794 -8.693 6.253 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -6.021 -8.562 6.329 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.035 -7.163 6.755 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -9.523 -5.198 4.732 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -8.543 -5.760 6.107 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.777 -4.857 4.778 1.00 0.00 H new ATOM 147 N LEU A 9 -3.426 -7.336 3.640 1.00 0.00 N ATOM 148 CA LEU A 9 -2.091 -7.923 3.791 1.00 0.00 C ATOM 149 C LEU A 9 -1.246 -7.165 4.816 1.00 0.00 C ATOM 150 O LEU A 9 -0.589 -7.766 5.662 1.00 0.00 O ATOM 151 CB LEU A 9 -1.401 -7.955 2.407 1.00 0.00 C ATOM 152 CG LEU A 9 -0.100 -8.776 2.267 1.00 0.00 C ATOM 153 CD1 LEU A 9 1.149 -8.052 2.790 1.00 0.00 C ATOM 154 CD2 LEU A 9 -0.211 -10.180 2.882 1.00 0.00 C ATOM 0 H LEU A 9 -3.604 -6.996 2.695 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.193 -8.939 4.171 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.120 -8.341 1.684 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.180 -6.927 2.119 1.00 0.00 H new ATOM 0 HG LEU A 9 0.031 -8.892 1.191 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.022 -8.691 2.658 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.291 -7.124 2.235 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.022 -7.826 3.849 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.733 -10.709 2.753 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.437 -10.095 3.945 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.008 -10.733 2.385 1.00 0.00 H new ATOM 166 N HIS A 10 -1.311 -5.838 4.709 1.00 0.00 N ATOM 167 CA HIS A 10 -0.633 -4.800 5.476 1.00 0.00 C ATOM 168 C HIS A 10 0.709 -4.558 4.769 1.00 0.00 C ATOM 169 O HIS A 10 1.520 -5.473 4.623 1.00 0.00 O ATOM 170 CB HIS A 10 -0.527 -5.104 6.995 1.00 0.00 C ATOM 171 CG HIS A 10 0.786 -5.658 7.512 1.00 0.00 C ATOM 172 ND1 HIS A 10 1.931 -4.860 7.581 1.00 0.00 N ATOM 173 CD2 HIS A 10 1.095 -6.907 7.987 1.00 0.00 C ATOM 174 CE1 HIS A 10 2.883 -5.663 8.063 1.00 0.00 C ATOM 175 NE2 HIS A 10 2.434 -6.902 8.318 1.00 0.00 N ATOM 0 H HIS A 10 -1.911 -5.419 3.999 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.218 -3.880 5.486 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.739 -4.183 7.537 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.314 -5.813 7.251 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.415 -7.741 8.084 1.00 0.00 H new ATOM 0 HE1 HIS A 10 3.903 -5.350 8.229 1.00 0.00 H new ATOM 0 HE2 HIS A 10 2.976 -7.685 8.684 1.00 0.00 H new ATOM 183 N ARG A 11 0.918 -3.319 4.316 1.00 0.00 N ATOM 184 CA ARG A 11 2.070 -2.818 3.591 1.00 0.00 C ATOM 185 C ARG A 11 3.438 -3.237 4.149 1.00 0.00 C ATOM 186 O ARG A 11 3.600 -3.444 5.352 1.00 0.00 O ATOM 187 CB ARG A 11 1.934 -1.293 3.544 1.00 0.00 C ATOM 188 CG ARG A 11 2.326 -0.512 4.813 1.00 0.00 C ATOM 189 CD ARG A 11 1.552 -0.938 6.070 1.00 0.00 C ATOM 190 NE ARG A 11 1.635 0.082 7.125 1.00 0.00 N ATOM 191 CZ ARG A 11 0.909 0.093 8.258 1.00 0.00 C ATOM 192 NH1 ARG A 11 0.036 -0.890 8.536 1.00 0.00 N ATOM 193 NH2 ARG A 11 1.056 1.106 9.123 1.00 0.00 N ATOM 0 H ARG A 11 0.224 -2.587 4.463 1.00 0.00 H new ATOM 0 HA ARG A 11 2.061 -3.268 2.598 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.544 -0.925 2.719 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.898 -1.053 3.306 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.393 -0.643 4.993 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.160 0.551 4.639 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.507 -1.113 5.813 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.951 -1.881 6.442 1.00 0.00 H new ATOM 0 HE ARG A 11 2.298 0.845 6.987 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.086 -1.664 7.882 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.505 -0.863 9.401 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.713 1.859 8.920 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.511 1.124 9.985 1.00 0.00 H new ATOM 207 N ASN A 12 4.420 -3.352 3.243 1.00 0.00 N ATOM 208 CA ASN A 12 5.805 -3.727 3.522 1.00 0.00 C ATOM 209 C ASN A 12 6.717 -3.027 2.496 1.00 0.00 C ATOM 210 O ASN A 12 6.466 -3.153 1.296 1.00 0.00 O ATOM 211 CB ASN A 12 6.003 -5.258 3.464 1.00 0.00 C ATOM 212 CG ASN A 12 4.870 -6.075 4.098 1.00 0.00 C ATOM 213 OD1 ASN A 12 3.979 -6.558 3.402 1.00 0.00 O ATOM 214 ND2 ASN A 12 4.898 -6.230 5.424 1.00 0.00 N ATOM 0 H ASN A 12 4.258 -3.177 2.251 1.00 0.00 H new ATOM 0 HA ASN A 12 6.062 -3.410 4.533 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.109 -5.558 2.421 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.938 -5.509 3.965 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.164 -6.763 5.891 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.653 -5.815 5.970 1.00 0.00 H new ATOM 221 N PRO A 13 7.771 -2.303 2.924 1.00 0.00 N ATOM 222 CA PRO A 13 8.684 -1.593 2.033 1.00 0.00 C ATOM 223 C PRO A 13 9.536 -2.522 1.169 1.00 0.00 C ATOM 224 O PRO A 13 9.622 -2.364 -0.047 1.00 0.00 O ATOM 225 CB PRO A 13 9.545 -0.693 2.934 1.00 0.00 C ATOM 226 CG PRO A 13 9.494 -1.377 4.297 1.00 0.00 C ATOM 227 CD PRO A 13 8.095 -1.992 4.306 1.00 0.00 C ATOM 0 HA PRO A 13 8.118 -1.008 1.308 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.567 -0.618 2.563 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.148 0.321 2.981 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.271 -2.134 4.400 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.631 -0.667 5.113 1.00 0.00 H new ATOM 0 HD2 PRO A 13 8.071 -2.891 4.922 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.369 -1.297 4.728 1.00 0.00 H new ATOM 235 N GLY A 14 10.162 -3.481 1.843 1.00 0.00 N ATOM 236 CA GLY A 14 11.052 -4.495 1.299 1.00 0.00 C ATOM 237 C GLY A 14 12.388 -4.489 2.047 1.00 0.00 C ATOM 238 O GLY A 14 12.835 -3.447 2.529 1.00 0.00 O ATOM 0 H GLY A 14 10.052 -3.575 2.853 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.587 -5.477 1.380 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.221 -4.309 0.238 1.00 0.00 H new ATOM 242 N ARG A 15 13.029 -5.664 2.128 1.00 0.00 N ATOM 243 CA ARG A 15 14.310 -5.864 2.800 1.00 0.00 C ATOM 244 C ARG A 15 15.437 -5.427 1.855 1.00 0.00 C ATOM 245 O ARG A 15 16.033 -6.259 1.169 1.00 0.00 O ATOM 246 CB ARG A 15 14.445 -7.340 3.223 1.00 0.00 C ATOM 247 CG ARG A 15 13.398 -7.735 4.278 1.00 0.00 C ATOM 248 CD ARG A 15 13.584 -9.174 4.782 1.00 0.00 C ATOM 249 NE ARG A 15 13.340 -10.172 3.726 1.00 0.00 N ATOM 250 CZ ARG A 15 14.265 -10.777 2.956 1.00 0.00 C ATOM 251 NH1 ARG A 15 15.574 -10.502 3.073 1.00 0.00 N ATOM 252 NH2 ARG A 15 13.867 -11.676 2.044 1.00 0.00 N ATOM 0 H ARG A 15 12.657 -6.520 1.716 1.00 0.00 H new ATOM 0 HA ARG A 15 14.372 -5.259 3.705 1.00 0.00 H new ATOM 0 HB2 ARG A 15 14.336 -7.980 2.347 1.00 0.00 H new ATOM 0 HB3 ARG A 15 15.445 -7.513 3.622 1.00 0.00 H new ATOM 0 HG2 ARG A 15 13.460 -7.047 5.121 1.00 0.00 H new ATOM 0 HG3 ARG A 15 12.400 -7.629 3.852 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.597 -9.294 5.165 1.00 0.00 H new ATOM 0 HD3 ARG A 15 12.904 -9.356 5.615 1.00 0.00 H new ATOM 0 HE ARG A 15 12.368 -10.432 3.560 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.892 -9.818 3.760 1.00 0.00 H new ATOM 0 HH12 ARG A 15 16.250 -10.977 2.475 1.00 0.00 H new ATOM 0 HH21 ARG A 15 12.876 -11.893 1.941 1.00 0.00 H new ATOM 0 HH22 ARG A 15 14.556 -12.143 1.453 1.00 0.00 H new ATOM 266 N CYS A 16 15.720 -4.115 1.821 1.00 0.00 N ATOM 267 CA CYS A 16 16.753 -3.519 0.979 1.00 0.00 C ATOM 268 C CYS A 16 17.327 -2.275 1.685 1.00 0.00 C ATOM 269 O CYS A 16 17.812 -2.401 2.810 1.00 0.00 O ATOM 270 CB CYS A 16 16.165 -3.266 -0.423 1.00 0.00 C ATOM 271 SG CYS A 16 17.378 -2.907 -1.727 1.00 0.00 S ATOM 0 H CYS A 16 15.224 -3.431 2.392 1.00 0.00 H new ATOM 0 HA CYS A 16 17.602 -4.186 0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.588 -4.142 -0.719 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.467 -2.431 -0.360 1.00 0.00 H new ATOM 276 N TYR A 17 17.280 -1.089 1.053 1.00 0.00 N ATOM 277 CA TYR A 17 17.809 0.169 1.593 1.00 0.00 C ATOM 278 C TYR A 17 17.118 1.408 0.986 1.00 0.00 C ATOM 279 O TYR A 17 17.047 2.441 1.650 1.00 0.00 O ATOM 280 CB TYR A 17 19.323 0.241 1.298 1.00 0.00 C ATOM 281 CG TYR A 17 20.190 -0.576 2.243 1.00 0.00 C ATOM 282 CD1 TYR A 17 20.398 -0.140 3.572 1.00 0.00 C ATOM 283 CD2 TYR A 17 20.771 -1.789 1.806 1.00 0.00 C ATOM 284 CE1 TYR A 17 21.160 -0.924 4.465 1.00 0.00 C ATOM 285 CE2 TYR A 17 21.530 -2.574 2.700 1.00 0.00 C ATOM 286 CZ TYR A 17 21.721 -2.145 4.032 1.00 0.00 C ATOM 287 OH TYR A 17 22.445 -2.907 4.903 1.00 0.00 O ATOM 0 H TYR A 17 16.862 -0.980 0.129 1.00 0.00 H new ATOM 0 HA TYR A 17 17.615 0.178 2.666 1.00 0.00 H new ATOM 0 HB2 TYR A 17 19.498 -0.101 0.278 1.00 0.00 H new ATOM 0 HB3 TYR A 17 19.640 1.283 1.344 1.00 0.00 H new ATOM 0 HD1 TYR A 17 19.973 0.795 3.905 1.00 0.00 H new ATOM 0 HD2 TYR A 17 20.634 -2.115 0.786 1.00 0.00 H new ATOM 0 HE1 TYR A 17 21.314 -0.589 5.480 1.00 0.00 H new ATOM 0 HE2 TYR A 17 21.965 -3.504 2.365 1.00 0.00 H new ATOM 0 HH TYR A 17 22.760 -3.715 4.447 1.00 0.00 H new ATOM 297 N GLN A 18 16.629 1.318 -0.263 1.00 0.00 N ATOM 298 CA GLN A 18 15.961 2.385 -1.020 1.00 0.00 C ATOM 299 C GLN A 18 14.699 2.927 -0.312 1.00 0.00 C ATOM 300 O GLN A 18 14.301 2.440 0.746 1.00 0.00 O ATOM 301 CB GLN A 18 15.676 1.820 -2.429 1.00 0.00 C ATOM 302 CG GLN A 18 15.284 2.862 -3.492 1.00 0.00 C ATOM 303 CD GLN A 18 15.396 2.327 -4.926 1.00 0.00 C ATOM 304 OE1 GLN A 18 15.560 1.128 -5.149 1.00 0.00 O ATOM 305 NE2 GLN A 18 15.299 3.223 -5.912 1.00 0.00 N ATOM 0 H GLN A 18 16.694 0.452 -0.798 1.00 0.00 H new ATOM 0 HA GLN A 18 16.606 3.260 -1.092 1.00 0.00 H new ATOM 0 HB2 GLN A 18 16.563 1.289 -2.775 1.00 0.00 H new ATOM 0 HB3 GLN A 18 14.874 1.085 -2.352 1.00 0.00 H new ATOM 0 HG2 GLN A 18 14.260 3.190 -3.311 1.00 0.00 H new ATOM 0 HG3 GLN A 18 15.923 3.739 -3.386 1.00 0.00 H new ATOM 0 HE21 GLN A 18 15.163 4.210 -5.693 1.00 0.00 H new ATOM 0 HE22 GLN A 18 15.361 2.920 -6.884 1.00 0.00 H new ATOM 314 N LYS A 19 14.079 3.972 -0.883 1.00 0.00 N ATOM 315 CA LYS A 19 12.919 4.675 -0.464 1.00 0.00 C ATOM 316 C LYS A 19 12.355 5.302 -1.756 1.00 0.00 C ATOM 317 O LYS A 19 13.056 5.861 -2.601 1.00 0.00 O ATOM 318 CB LYS A 19 13.298 5.786 0.497 1.00 0.00 C ATOM 319 CG LYS A 19 12.123 6.322 1.316 1.00 0.00 C ATOM 320 CD LYS A 19 12.430 7.797 1.585 1.00 0.00 C ATOM 321 CE LYS A 19 11.504 8.430 2.633 1.00 0.00 C ATOM 322 NZ LYS A 19 11.715 7.867 3.978 1.00 0.00 N ATOM 0 H LYS A 19 14.445 4.368 -1.749 1.00 0.00 H new ATOM 0 HA LYS A 19 12.208 4.022 0.042 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.066 5.418 1.178 1.00 0.00 H new ATOM 0 HB3 LYS A 19 13.740 6.607 -0.068 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.186 6.212 0.770 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.015 5.770 2.250 1.00 0.00 H new ATOM 0 HD2 LYS A 19 13.463 7.890 1.920 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.346 8.354 0.652 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.673 9.506 2.661 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.466 8.278 2.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.815 7.495 4.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.413 7.097 3.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.066 8.611 4.615 1.00 0.00 H new ATOM 336 N ILE A 20 11.057 5.174 -1.826 1.00 0.00 N ATOM 337 CA ILE A 20 10.099 5.616 -2.832 1.00 0.00 C ATOM 338 C ILE A 20 8.738 5.747 -2.134 1.00 0.00 C ATOM 339 O ILE A 20 7.991 4.771 -2.113 1.00 0.00 O ATOM 340 CB ILE A 20 9.953 4.626 -4.027 1.00 0.00 C ATOM 341 CG1 ILE A 20 11.244 4.150 -4.721 1.00 0.00 C ATOM 342 CG2 ILE A 20 9.009 5.290 -5.052 1.00 0.00 C ATOM 343 CD1 ILE A 20 11.924 5.178 -5.622 1.00 0.00 C ATOM 0 H ILE A 20 10.568 4.688 -1.074 1.00 0.00 H new ATOM 0 HA ILE A 20 10.456 6.558 -3.249 1.00 0.00 H new ATOM 0 HB ILE A 20 9.562 3.701 -3.602 1.00 0.00 H new ATOM 0 HG12 ILE A 20 11.954 3.838 -3.955 1.00 0.00 H new ATOM 0 HG13 ILE A 20 11.011 3.268 -5.317 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.879 4.628 -5.908 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.041 5.477 -4.587 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.440 6.234 -5.385 1.00 0.00 H new ATOM 0 HD11 ILE A 20 12.821 4.741 -6.060 1.00 0.00 H new ATOM 0 HD12 ILE A 20 11.240 5.474 -6.417 1.00 0.00 H new ATOM 0 HD13 ILE A 20 12.197 6.054 -5.033 1.00 0.00 H new ATOM 355 N PRO A 21 8.357 6.902 -1.565 1.00 0.00 N ATOM 356 CA PRO A 21 7.061 7.007 -0.919 1.00 0.00 C ATOM 357 C PRO A 21 5.908 6.921 -1.922 1.00 0.00 C ATOM 358 O PRO A 21 5.949 7.482 -3.017 1.00 0.00 O ATOM 359 CB PRO A 21 7.041 8.309 -0.141 1.00 0.00 C ATOM 360 CG PRO A 21 8.184 9.132 -0.750 1.00 0.00 C ATOM 361 CD PRO A 21 9.147 8.102 -1.355 1.00 0.00 C ATOM 0 HA PRO A 21 6.916 6.165 -0.242 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.084 8.820 -0.245 1.00 0.00 H new ATOM 0 HB3 PRO A 21 7.197 8.138 0.924 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.813 9.818 -1.511 1.00 0.00 H new ATOM 0 HG3 PRO A 21 8.681 9.737 0.009 1.00 0.00 H new ATOM 0 HD2 PRO A 21 9.568 8.463 -2.293 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.984 7.907 -0.685 1.00 0.00 H new ATOM 369 N ALA A 22 4.886 6.184 -1.486 1.00 0.00 N ATOM 370 CA ALA A 22 3.636 5.911 -2.205 1.00 0.00 C ATOM 371 C ALA A 22 2.480 5.822 -1.190 1.00 0.00 C ATOM 372 O ALA A 22 2.498 6.572 -0.215 1.00 0.00 O ATOM 373 CB ALA A 22 3.830 4.644 -3.055 1.00 0.00 C ATOM 0 H ALA A 22 4.907 5.735 -0.570 1.00 0.00 H new ATOM 0 HA ALA A 22 3.373 6.714 -2.893 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.910 4.425 -3.597 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.641 4.803 -3.766 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.077 3.804 -2.405 1.00 0.00 H new ATOM 379 N PHE A 23 1.468 4.955 -1.407 1.00 0.00 N ATOM 380 CA PHE A 23 0.327 4.775 -0.496 1.00 0.00 C ATOM 381 C PHE A 23 -0.034 3.285 -0.300 1.00 0.00 C ATOM 382 O PHE A 23 0.345 2.419 -1.084 1.00 0.00 O ATOM 383 CB PHE A 23 -0.944 5.459 -1.035 1.00 0.00 C ATOM 384 CG PHE A 23 -0.876 6.936 -1.364 1.00 0.00 C ATOM 385 CD1 PHE A 23 -0.210 7.370 -2.527 1.00 0.00 C ATOM 386 CD2 PHE A 23 -1.507 7.880 -0.524 1.00 0.00 C ATOM 387 CE1 PHE A 23 -0.036 8.750 -2.766 1.00 0.00 C ATOM 388 CE2 PHE A 23 -1.326 9.259 -0.753 1.00 0.00 C ATOM 389 CZ PHE A 23 -0.580 9.695 -1.869 1.00 0.00 C ATOM 0 H PHE A 23 1.424 4.355 -2.231 1.00 0.00 H new ATOM 0 HA PHE A 23 0.644 5.220 0.447 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.249 4.930 -1.938 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.736 5.318 -0.299 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.167 6.647 -3.235 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.128 7.545 0.294 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.513 9.083 -3.634 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.758 9.981 -0.075 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.425 10.751 -2.037 1.00 0.00 H new ATOM 399 N TYR A 24 -0.820 3.020 0.751 1.00 0.00 N ATOM 400 CA TYR A 24 -1.357 1.725 1.175 1.00 0.00 C ATOM 401 C TYR A 24 -2.738 1.930 1.808 1.00 0.00 C ATOM 402 O TYR A 24 -2.989 2.990 2.379 1.00 0.00 O ATOM 403 CB TYR A 24 -0.422 1.032 2.185 1.00 0.00 C ATOM 404 CG TYR A 24 -0.717 1.314 3.662 1.00 0.00 C ATOM 405 CD1 TYR A 24 -0.491 2.597 4.210 1.00 0.00 C ATOM 406 CD2 TYR A 24 -1.304 0.312 4.471 1.00 0.00 C ATOM 407 CE1 TYR A 24 -0.788 2.857 5.564 1.00 0.00 C ATOM 408 CE2 TYR A 24 -1.651 0.588 5.810 1.00 0.00 C ATOM 409 CZ TYR A 24 -1.388 1.860 6.361 1.00 0.00 C ATOM 410 OH TYR A 24 -1.717 2.130 7.658 1.00 0.00 O ATOM 0 H TYR A 24 -1.120 3.768 1.376 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.439 1.084 0.297 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.474 -0.044 2.022 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.603 1.337 1.973 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.088 3.383 3.588 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.487 -0.670 4.061 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.556 3.821 5.991 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.119 -0.175 6.414 1.00 0.00 H new ATOM 0 HH TYR A 24 -2.122 1.336 8.065 1.00 0.00 H new ATOM 420 N TYR A 25 -3.597 0.898 1.811 1.00 0.00 N ATOM 421 CA TYR A 25 -4.933 1.034 2.397 1.00 0.00 C ATOM 422 C TYR A 25 -4.850 0.927 3.923 1.00 0.00 C ATOM 423 O TYR A 25 -4.492 -0.132 4.441 1.00 0.00 O ATOM 424 CB TYR A 25 -5.873 -0.039 1.835 1.00 0.00 C ATOM 425 CG TYR A 25 -7.273 -0.048 2.443 1.00 0.00 C ATOM 426 CD1 TYR A 25 -8.035 1.143 2.475 1.00 0.00 C ATOM 427 CD2 TYR A 25 -7.837 -1.244 2.949 1.00 0.00 C ATOM 428 CE1 TYR A 25 -9.336 1.135 3.014 1.00 0.00 C ATOM 429 CE2 TYR A 25 -9.173 -1.265 3.403 1.00 0.00 C ATOM 430 CZ TYR A 25 -9.912 -0.067 3.468 1.00 0.00 C ATOM 431 OH TYR A 25 -11.186 -0.070 3.956 1.00 0.00 O ATOM 0 H TYR A 25 -3.393 -0.022 1.421 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.334 2.014 2.136 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.961 0.104 0.758 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.419 -1.017 1.991 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.618 2.060 2.085 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -7.242 -2.144 2.988 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.895 2.056 3.080 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -9.628 -2.198 3.700 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.431 -0.980 4.225 1.00 0.00 H new ATOM 441 N ASN A 26 -5.187 2.018 4.637 1.00 0.00 N ATOM 442 CA ASN A 26 -5.162 2.063 6.088 1.00 0.00 C ATOM 443 C ASN A 26 -6.500 1.491 6.582 1.00 0.00 C ATOM 444 O ASN A 26 -7.558 2.083 6.371 1.00 0.00 O ATOM 445 CB ASN A 26 -4.880 3.513 6.506 1.00 0.00 C ATOM 446 CG ASN A 26 -4.832 3.753 8.020 1.00 0.00 C ATOM 447 OD1 ASN A 26 -5.483 3.060 8.798 1.00 0.00 O ATOM 448 ND2 ASN A 26 -4.057 4.755 8.446 1.00 0.00 N ATOM 0 H ASN A 26 -5.485 2.894 4.207 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.376 1.459 6.541 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.928 3.821 6.074 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.648 4.155 6.076 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.994 4.963 9.443 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.529 5.312 7.774 1.00 0.00 H new ATOM 455 N GLN A 27 -6.418 0.327 7.242 1.00 0.00 N ATOM 456 CA GLN A 27 -7.496 -0.484 7.798 1.00 0.00 C ATOM 457 C GLN A 27 -8.042 0.077 9.127 1.00 0.00 C ATOM 458 O GLN A 27 -8.296 -0.674 10.069 1.00 0.00 O ATOM 459 CB GLN A 27 -6.941 -1.914 7.970 1.00 0.00 C ATOM 460 CG GLN A 27 -6.352 -2.488 6.666 1.00 0.00 C ATOM 461 CD GLN A 27 -5.642 -3.826 6.897 1.00 0.00 C ATOM 462 OE1 GLN A 27 -6.193 -4.721 7.535 1.00 0.00 O ATOM 463 NE2 GLN A 27 -4.413 -3.971 6.388 1.00 0.00 N ATOM 0 H GLN A 27 -5.510 -0.105 7.412 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.349 -0.476 7.120 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.170 -1.909 8.740 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.739 -2.568 8.322 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.150 -2.622 5.936 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.648 -1.773 6.240 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.985 -3.208 5.863 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.904 -4.844 6.525 1.00 0.00 H new ATOM 472 N LYS A 28 -8.232 1.401 9.192 1.00 0.00 N ATOM 473 CA LYS A 28 -8.753 2.148 10.342 1.00 0.00 C ATOM 474 C LYS A 28 -9.382 3.458 9.856 1.00 0.00 C ATOM 475 O LYS A 28 -10.468 3.855 10.276 1.00 0.00 O ATOM 476 CB LYS A 28 -7.631 2.384 11.373 1.00 0.00 C ATOM 477 CG LYS A 28 -8.067 3.180 12.616 1.00 0.00 C ATOM 478 CD LYS A 28 -9.158 2.466 13.431 1.00 0.00 C ATOM 479 CE LYS A 28 -9.526 3.233 14.710 1.00 0.00 C ATOM 480 NZ LYS A 28 -8.411 3.287 15.673 1.00 0.00 N ATOM 0 H LYS A 28 -8.015 2.010 8.403 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.531 1.571 10.842 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -7.240 1.418 11.694 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.812 2.914 10.886 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.200 3.353 13.253 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.434 4.158 12.305 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.048 2.344 12.814 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.815 1.466 13.696 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.826 4.248 14.448 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.386 2.758 15.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.750 3.678 16.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.040 2.328 15.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.655 3.894 15.295 1.00 0.00 H new ATOM 494 N LYS A 29 -8.648 4.104 8.957 1.00 0.00 N ATOM 495 CA LYS A 29 -8.923 5.347 8.243 1.00 0.00 C ATOM 496 C LYS A 29 -9.945 5.174 7.176 1.00 0.00 C ATOM 497 O LYS A 29 -10.766 6.056 6.911 1.00 0.00 O ATOM 498 CB LYS A 29 -7.605 5.739 7.608 1.00 0.00 C ATOM 499 CG LYS A 29 -7.642 6.973 6.722 1.00 0.00 C ATOM 500 CD LYS A 29 -6.198 7.467 6.605 1.00 0.00 C ATOM 501 CE LYS A 29 -6.038 8.618 5.617 1.00 0.00 C ATOM 502 NZ LYS A 29 -6.075 8.161 4.217 1.00 0.00 N ATOM 0 H LYS A 29 -7.742 3.726 8.679 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.316 6.098 8.928 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -6.876 5.905 8.401 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.244 4.899 7.015 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.051 6.734 5.740 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.281 7.742 7.155 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -5.849 7.788 7.587 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.561 6.639 6.295 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -6.832 9.347 5.780 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -5.093 9.128 5.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -6.302 8.963 3.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.147 7.772 3.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -6.802 7.425 4.111 1.00 0.00 H new ATOM 516 N LYS A 30 -9.798 4.028 6.535 1.00 0.00 N ATOM 517 CA LYS A 30 -10.699 3.579 5.523 1.00 0.00 C ATOM 518 C LYS A 30 -10.570 4.450 4.263 1.00 0.00 C ATOM 519 O LYS A 30 -11.544 4.993 3.745 1.00 0.00 O ATOM 520 CB LYS A 30 -12.067 3.517 6.242 1.00 0.00 C ATOM 521 CG LYS A 30 -12.185 2.200 7.029 1.00 0.00 C ATOM 522 CD LYS A 30 -13.640 1.748 7.237 1.00 0.00 C ATOM 523 CE LYS A 30 -14.336 1.265 5.955 1.00 0.00 C ATOM 524 NZ LYS A 30 -13.741 0.024 5.430 1.00 0.00 N ATOM 0 H LYS A 30 -9.030 3.381 6.717 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.500 2.591 5.107 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -12.171 4.366 6.918 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -12.874 3.589 5.513 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.640 1.418 6.500 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.706 2.321 8.001 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -13.658 0.944 7.972 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.210 2.577 7.657 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -15.394 1.100 6.159 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -14.275 2.044 5.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.405 -0.426 4.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -12.855 0.247 4.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.542 -0.626 6.217 1.00 0.00 H new ATOM 538 N GLN A 31 -9.315 4.532 3.792 1.00 0.00 N ATOM 539 CA GLN A 31 -8.797 5.244 2.629 1.00 0.00 C ATOM 540 C GLN A 31 -7.286 4.930 2.554 1.00 0.00 C ATOM 541 O GLN A 31 -6.696 4.388 3.500 1.00 0.00 O ATOM 542 CB GLN A 31 -9.121 6.753 2.732 1.00 0.00 C ATOM 543 CG GLN A 31 -8.520 7.614 1.607 1.00 0.00 C ATOM 544 CD GLN A 31 -9.019 9.061 1.648 1.00 0.00 C ATOM 545 OE1 GLN A 31 -9.640 9.537 0.699 1.00 0.00 O ATOM 546 NE2 GLN A 31 -8.741 9.774 2.743 1.00 0.00 N ATOM 0 H GLN A 31 -8.561 4.044 4.276 1.00 0.00 H new ATOM 0 HA GLN A 31 -9.268 4.920 1.701 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -10.204 6.880 2.730 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.758 7.125 3.690 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -7.433 7.605 1.688 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -8.771 7.173 0.642 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -8.224 9.347 3.512 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -9.046 10.745 2.810 1.00 0.00 H new ATOM 555 N CYS A 32 -6.648 5.232 1.411 1.00 0.00 N ATOM 556 CA CYS A 32 -5.237 4.973 1.225 1.00 0.00 C ATOM 557 C CYS A 32 -4.412 6.070 1.883 1.00 0.00 C ATOM 558 O CYS A 32 -4.486 7.232 1.481 1.00 0.00 O ATOM 559 CB CYS A 32 -4.884 4.890 -0.262 1.00 0.00 C ATOM 560 SG CYS A 32 -3.662 3.660 -0.774 1.00 0.00 S ATOM 0 H CYS A 32 -7.104 5.659 0.605 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.007 4.015 1.691 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.804 4.697 -0.814 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.524 5.870 -0.575 1.00 0.00 H new ATOM 565 N GLU A 33 -3.661 5.695 2.919 1.00 0.00 N ATOM 566 CA GLU A 33 -2.738 6.581 3.600 1.00 0.00 C ATOM 567 C GLU A 33 -1.436 6.394 2.853 1.00 0.00 C ATOM 568 O GLU A 33 -1.224 5.424 2.135 1.00 0.00 O ATOM 569 CB GLU A 33 -2.581 6.189 5.064 1.00 0.00 C ATOM 570 CG GLU A 33 -1.473 6.793 5.922 1.00 0.00 C ATOM 571 CD GLU A 33 -1.576 8.314 6.058 1.00 0.00 C ATOM 572 OE1 GLU A 33 -2.511 8.761 6.758 1.00 0.00 O ATOM 573 OE2 GLU A 33 -0.719 9.004 5.465 1.00 0.00 O ATOM 0 H GLU A 33 -3.683 4.752 3.308 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.079 7.616 3.603 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.526 6.413 5.558 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.454 5.107 5.094 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.505 6.343 6.914 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.506 6.538 5.487 1.00 0.00 H new ATOM 580 N GLY A 34 -0.538 7.331 3.063 1.00 0.00 N ATOM 581 CA GLY A 34 0.755 7.274 2.390 1.00 0.00 C ATOM 582 C GLY A 34 1.726 6.391 3.166 1.00 0.00 C ATOM 583 O GLY A 34 1.782 6.511 4.391 1.00 0.00 O ATOM 0 H GLY A 34 -0.668 8.131 3.682 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.628 6.884 1.380 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.166 8.279 2.295 1.00 0.00 H new ATOM 587 N PHE A 35 2.492 5.522 2.481 1.00 0.00 N ATOM 588 CA PHE A 35 3.423 4.638 3.180 1.00 0.00 C ATOM 589 C PHE A 35 4.797 4.772 2.504 1.00 0.00 C ATOM 590 O PHE A 35 4.892 5.098 1.317 1.00 0.00 O ATOM 591 CB PHE A 35 2.973 3.160 3.103 1.00 0.00 C ATOM 592 CG PHE A 35 3.321 2.298 1.897 1.00 0.00 C ATOM 593 CD1 PHE A 35 2.970 2.660 0.585 1.00 0.00 C ATOM 594 CD2 PHE A 35 4.050 1.105 2.111 1.00 0.00 C ATOM 595 CE1 PHE A 35 3.196 1.765 -0.483 1.00 0.00 C ATOM 596 CE2 PHE A 35 4.276 0.206 1.049 1.00 0.00 C ATOM 597 CZ PHE A 35 3.797 0.512 -0.240 1.00 0.00 C ATOM 0 H PHE A 35 2.482 5.419 1.466 1.00 0.00 H new ATOM 0 HA PHE A 35 3.460 4.924 4.231 1.00 0.00 H new ATOM 0 HB2 PHE A 35 3.376 2.657 3.982 1.00 0.00 H new ATOM 0 HB3 PHE A 35 1.887 3.151 3.200 1.00 0.00 H new ATOM 0 HD1 PHE A 35 2.526 3.626 0.393 1.00 0.00 H new ATOM 0 HD2 PHE A 35 4.436 0.881 3.095 1.00 0.00 H new ATOM 0 HE1 PHE A 35 2.909 2.040 -1.487 1.00 0.00 H new ATOM 0 HE2 PHE A 35 4.814 -0.714 1.223 1.00 0.00 H new ATOM 0 HZ PHE A 35 3.889 -0.209 -1.038 1.00 0.00 H new ATOM 607 N THR A 36 5.866 4.497 3.261 1.00 0.00 N ATOM 608 CA THR A 36 7.234 4.539 2.761 1.00 0.00 C ATOM 609 C THR A 36 7.488 3.187 2.084 1.00 0.00 C ATOM 610 O THR A 36 7.432 2.158 2.758 1.00 0.00 O ATOM 611 CB THR A 36 8.221 4.793 3.917 1.00 0.00 C ATOM 612 OG1 THR A 36 7.908 6.015 4.559 1.00 0.00 O ATOM 613 CG2 THR A 36 9.659 4.871 3.385 1.00 0.00 C ATOM 0 H THR A 36 5.799 4.238 4.245 1.00 0.00 H new ATOM 0 HA THR A 36 7.379 5.353 2.050 1.00 0.00 H new ATOM 0 HB THR A 36 8.138 3.968 4.625 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.538 6.169 5.294 1.00 0.00 H new ATOM 0 HG21 THR A 36 10.344 5.051 4.213 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.918 3.931 2.897 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.737 5.686 2.666 1.00 0.00 H new ATOM 621 N TRP A 37 7.738 3.182 0.764 1.00 0.00 N ATOM 622 CA TRP A 37 7.999 1.971 -0.011 1.00 0.00 C ATOM 623 C TRP A 37 9.452 1.945 -0.498 1.00 0.00 C ATOM 624 O TRP A 37 9.838 2.782 -1.307 1.00 0.00 O ATOM 625 CB TRP A 37 6.990 1.861 -1.176 1.00 0.00 C ATOM 626 CG TRP A 37 7.425 0.988 -2.316 1.00 0.00 C ATOM 627 CD1 TRP A 37 7.906 -0.270 -2.221 1.00 0.00 C ATOM 628 CD2 TRP A 37 7.534 1.347 -3.722 1.00 0.00 C ATOM 629 NE1 TRP A 37 8.518 -0.616 -3.408 1.00 0.00 N ATOM 630 CE2 TRP A 37 8.354 0.370 -4.366 1.00 0.00 C ATOM 631 CE3 TRP A 37 7.098 2.448 -4.500 1.00 0.00 C ATOM 632 CZ2 TRP A 37 8.822 0.549 -5.685 1.00 0.00 C ATOM 633 CZ3 TRP A 37 7.464 2.568 -5.857 1.00 0.00 C ATOM 634 CH2 TRP A 37 8.384 1.664 -6.426 1.00 0.00 C ATOM 0 H TRP A 37 7.763 4.034 0.203 1.00 0.00 H new ATOM 0 HA TRP A 37 7.862 1.098 0.627 1.00 0.00 H new ATOM 0 HB2 TRP A 37 6.048 1.478 -0.785 1.00 0.00 H new ATOM 0 HB3 TRP A 37 6.792 2.862 -1.560 1.00 0.00 H new ATOM 0 HD1 TRP A 37 7.824 -0.906 -1.352 1.00 0.00 H new ATOM 0 HE1 TRP A 37 9.026 -1.487 -3.560 1.00 0.00 H new ATOM 0 HE3 TRP A 37 6.476 3.206 -4.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 9.509 -0.161 -6.122 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 7.038 3.355 -6.462 1.00 0.00 H new ATOM 0 HH2 TRP A 37 8.752 1.826 -7.428 1.00 0.00 H new ATOM 645 N SER A 38 10.251 0.968 -0.038 1.00 0.00 N ATOM 646 CA SER A 38 11.640 0.810 -0.458 1.00 0.00 C ATOM 647 C SER A 38 11.616 0.268 -1.891 1.00 0.00 C ATOM 648 O SER A 38 11.205 -0.874 -2.092 1.00 0.00 O ATOM 649 CB SER A 38 12.400 -0.133 0.492 1.00 0.00 C ATOM 650 OG SER A 38 13.724 -0.340 0.042 1.00 0.00 O ATOM 0 H SER A 38 9.944 0.267 0.637 1.00 0.00 H new ATOM 0 HA SER A 38 12.166 1.764 -0.424 1.00 0.00 H new ATOM 0 HB2 SER A 38 12.415 0.290 1.496 1.00 0.00 H new ATOM 0 HB3 SER A 38 11.880 -1.089 0.556 1.00 0.00 H new ATOM 0 HG SER A 38 14.272 0.441 0.266 1.00 0.00 H new ATOM 656 N GLY A 39 12.042 1.098 -2.862 1.00 0.00 N ATOM 657 CA GLY A 39 12.100 0.810 -4.296 1.00 0.00 C ATOM 658 C GLY A 39 12.384 -0.663 -4.585 1.00 0.00 C ATOM 659 O GLY A 39 11.549 -1.366 -5.154 1.00 0.00 O ATOM 0 H GLY A 39 12.372 2.039 -2.648 1.00 0.00 H new ATOM 0 HA2 GLY A 39 11.154 1.092 -4.759 1.00 0.00 H new ATOM 0 HA3 GLY A 39 12.875 1.423 -4.756 1.00 0.00 H new ATOM 663 N CYS A 40 13.564 -1.123 -4.155 1.00 0.00 N ATOM 664 CA CYS A 40 13.997 -2.506 -4.289 1.00 0.00 C ATOM 665 C CYS A 40 13.281 -3.309 -3.190 1.00 0.00 C ATOM 666 O CYS A 40 13.522 -3.090 -2.004 1.00 0.00 O ATOM 667 CB CYS A 40 15.535 -2.614 -4.205 1.00 0.00 C ATOM 668 SG CYS A 40 16.405 -1.605 -2.957 1.00 0.00 S ATOM 0 H CYS A 40 14.253 -0.528 -3.696 1.00 0.00 H new ATOM 0 HA CYS A 40 13.733 -2.912 -5.265 1.00 0.00 H new ATOM 0 HB2 CYS A 40 15.786 -3.659 -4.022 1.00 0.00 H new ATOM 0 HB3 CYS A 40 15.941 -2.356 -5.183 1.00 0.00 H new ATOM 673 N GLY A 41 12.372 -4.211 -3.594 1.00 0.00 N ATOM 674 CA GLY A 41 11.580 -5.059 -2.706 1.00 0.00 C ATOM 675 C GLY A 41 10.177 -4.487 -2.448 1.00 0.00 C ATOM 676 O GLY A 41 9.825 -3.412 -2.937 1.00 0.00 O ATOM 0 H GLY A 41 12.166 -4.371 -4.580 1.00 0.00 H new ATOM 0 HA2 GLY A 41 11.489 -6.053 -3.143 1.00 0.00 H new ATOM 0 HA3 GLY A 41 12.103 -5.174 -1.757 1.00 0.00 H new ATOM 680 N GLY A 42 9.380 -5.232 -1.665 1.00 0.00 N ATOM 681 CA GLY A 42 8.008 -4.908 -1.277 1.00 0.00 C ATOM 682 C GLY A 42 7.025 -6.009 -1.697 1.00 0.00 C ATOM 683 O GLY A 42 7.328 -6.822 -2.572 1.00 0.00 O ATOM 0 H GLY A 42 9.695 -6.118 -1.269 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.958 -4.768 -0.197 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.714 -3.963 -1.734 1.00 0.00 H new ATOM 687 N ASN A 43 5.836 -6.026 -1.072 1.00 0.00 N ATOM 688 CA ASN A 43 4.775 -7.001 -1.333 1.00 0.00 C ATOM 689 C ASN A 43 3.914 -6.523 -2.513 1.00 0.00 C ATOM 690 O ASN A 43 4.443 -6.411 -3.621 1.00 0.00 O ATOM 691 CB ASN A 43 4.005 -7.304 -0.026 1.00 0.00 C ATOM 692 CG ASN A 43 4.772 -8.265 0.898 1.00 0.00 C ATOM 693 OD1 ASN A 43 4.259 -9.323 1.259 1.00 0.00 O ATOM 694 ND2 ASN A 43 6.005 -7.922 1.282 1.00 0.00 N ATOM 0 H ASN A 43 5.584 -5.345 -0.356 1.00 0.00 H new ATOM 0 HA ASN A 43 5.185 -7.961 -1.647 1.00 0.00 H new ATOM 0 HB2 ASN A 43 3.813 -6.371 0.504 1.00 0.00 H new ATOM 0 HB3 ASN A 43 3.035 -7.737 -0.271 1.00 0.00 H new ATOM 0 HD21 ASN A 43 6.542 -8.543 1.887 1.00 0.00 H new ATOM 0 HD22 ASN A 43 6.409 -7.039 0.970 1.00 0.00 H new ATOM 701 N SER A 44 2.613 -6.255 -2.310 1.00 0.00 N ATOM 702 CA SER A 44 1.704 -5.826 -3.379 1.00 0.00 C ATOM 703 C SER A 44 0.663 -4.769 -2.950 1.00 0.00 C ATOM 704 O SER A 44 0.083 -4.153 -3.844 1.00 0.00 O ATOM 705 CB SER A 44 1.052 -7.066 -4.012 1.00 0.00 C ATOM 706 OG SER A 44 2.017 -7.915 -4.599 1.00 0.00 O ATOM 0 H SER A 44 2.164 -6.331 -1.397 1.00 0.00 H new ATOM 0 HA SER A 44 2.305 -5.306 -4.125 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.497 -7.615 -3.251 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.332 -6.754 -4.768 1.00 0.00 H new ATOM 0 HG SER A 44 1.571 -8.695 -4.991 1.00 0.00 H new ATOM 712 N ASN A 45 0.410 -4.521 -1.644 1.00 0.00 N ATOM 713 CA ASN A 45 -0.528 -3.477 -1.155 1.00 0.00 C ATOM 714 C ASN A 45 0.033 -2.040 -1.330 1.00 0.00 C ATOM 715 O ASN A 45 -0.218 -1.141 -0.528 1.00 0.00 O ATOM 716 CB ASN A 45 -0.960 -3.818 0.293 1.00 0.00 C ATOM 717 CG ASN A 45 -2.085 -2.929 0.853 1.00 0.00 C ATOM 718 OD1 ASN A 45 -2.899 -2.393 0.103 1.00 0.00 O ATOM 719 ND2 ASN A 45 -2.137 -2.763 2.179 1.00 0.00 N ATOM 0 H ASN A 45 0.855 -5.044 -0.890 1.00 0.00 H new ATOM 0 HA ASN A 45 -1.425 -3.481 -1.775 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.286 -4.858 0.325 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.091 -3.736 0.946 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -2.865 -2.180 2.592 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -1.449 -3.220 2.778 1.00 0.00 H new ATOM 726 N ARG A 46 0.815 -1.858 -2.398 1.00 0.00 N ATOM 727 CA ARG A 46 1.487 -0.694 -2.930 1.00 0.00 C ATOM 728 C ARG A 46 0.563 -0.011 -3.944 1.00 0.00 C ATOM 729 O ARG A 46 0.180 -0.650 -4.926 1.00 0.00 O ATOM 730 CB ARG A 46 2.762 -1.233 -3.589 1.00 0.00 C ATOM 731 CG ARG A 46 3.639 -0.156 -4.243 1.00 0.00 C ATOM 732 CD ARG A 46 4.809 -0.813 -4.993 1.00 0.00 C ATOM 733 NE ARG A 46 5.284 0.041 -6.092 1.00 0.00 N ATOM 734 CZ ARG A 46 5.946 -0.385 -7.184 1.00 0.00 C ATOM 735 NH1 ARG A 46 6.426 -1.637 -7.267 1.00 0.00 N ATOM 736 NH2 ARG A 46 6.132 0.457 -8.211 1.00 0.00 N ATOM 0 H ARG A 46 1.013 -2.661 -2.994 1.00 0.00 H new ATOM 0 HA ARG A 46 1.734 0.050 -2.173 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.352 -1.758 -2.837 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.484 -1.967 -4.345 1.00 0.00 H new ATOM 0 HG2 ARG A 46 3.043 0.440 -4.934 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.021 0.525 -3.482 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.627 -1.005 -4.299 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.494 -1.778 -5.389 1.00 0.00 H new ATOM 0 HE ARG A 46 5.096 1.041 -6.021 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.292 -2.287 -6.492 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.925 -1.938 -8.105 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.773 1.410 -8.160 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.632 0.144 -9.043 1.00 0.00 H new ATOM 750 N PHE A 47 0.224 1.270 -3.749 1.00 0.00 N ATOM 751 CA PHE A 47 -0.647 2.023 -4.615 1.00 0.00 C ATOM 752 C PHE A 47 -0.112 3.450 -4.788 1.00 0.00 C ATOM 753 O PHE A 47 0.229 4.113 -3.812 1.00 0.00 O ATOM 754 CB PHE A 47 -2.015 1.985 -3.942 1.00 0.00 C ATOM 755 CG PHE A 47 -2.755 0.677 -4.182 1.00 0.00 C ATOM 756 CD1 PHE A 47 -3.261 0.375 -5.467 1.00 0.00 C ATOM 757 CD2 PHE A 47 -2.899 -0.263 -3.134 1.00 0.00 C ATOM 758 CE1 PHE A 47 -3.939 -0.843 -5.693 1.00 0.00 C ATOM 759 CE2 PHE A 47 -3.564 -1.485 -3.366 1.00 0.00 C ATOM 760 CZ PHE A 47 -4.095 -1.770 -4.641 1.00 0.00 C ATOM 0 H PHE A 47 0.567 1.813 -2.956 1.00 0.00 H new ATOM 0 HA PHE A 47 -0.708 1.609 -5.621 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -1.891 2.136 -2.870 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -2.620 2.813 -4.312 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.129 1.077 -6.277 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.499 -0.044 -2.155 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -4.338 -1.065 -6.672 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -3.667 -2.203 -2.566 1.00 0.00 H new ATOM 0 HZ PHE A 47 -4.621 -2.698 -4.812 1.00 0.00 H new ATOM 770 N LYS A 48 -0.050 3.916 -6.042 1.00 0.00 N ATOM 771 CA LYS A 48 0.425 5.213 -6.477 1.00 0.00 C ATOM 772 C LYS A 48 -0.563 6.340 -6.176 1.00 0.00 C ATOM 773 O LYS A 48 -0.162 7.363 -5.625 1.00 0.00 O ATOM 774 CB LYS A 48 0.657 5.087 -7.981 1.00 0.00 C ATOM 775 CG LYS A 48 1.791 4.087 -8.247 1.00 0.00 C ATOM 776 CD LYS A 48 2.115 3.991 -9.732 1.00 0.00 C ATOM 777 CE LYS A 48 1.005 3.331 -10.563 1.00 0.00 C ATOM 778 NZ LYS A 48 1.415 3.155 -11.967 1.00 0.00 N ATOM 0 H LYS A 48 -0.356 3.344 -6.829 1.00 0.00 H new ATOM 0 HA LYS A 48 1.334 5.479 -5.938 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.257 4.755 -8.473 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.910 6.060 -8.403 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.682 4.392 -7.698 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.506 3.104 -7.872 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.301 4.992 -10.120 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.037 3.424 -9.858 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.753 2.362 -10.132 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.104 3.943 -10.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.643 2.707 -12.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.631 4.083 -12.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.261 2.551 -12.009 1.00 0.00 H new ATOM 792 N THR A 49 -1.830 6.174 -6.580 1.00 0.00 N ATOM 793 CA THR A 49 -2.898 7.151 -6.354 1.00 0.00 C ATOM 794 C THR A 49 -3.957 6.520 -5.433 1.00 0.00 C ATOM 795 O THR A 49 -4.160 5.305 -5.424 1.00 0.00 O ATOM 796 CB THR A 49 -3.461 7.683 -7.691 1.00 0.00 C ATOM 797 OG1 THR A 49 -3.593 6.665 -8.660 1.00 0.00 O ATOM 798 CG2 THR A 49 -2.536 8.766 -8.267 1.00 0.00 C ATOM 0 H THR A 49 -2.144 5.343 -7.081 1.00 0.00 H new ATOM 0 HA THR A 49 -2.508 8.034 -5.847 1.00 0.00 H new ATOM 0 HB THR A 49 -4.447 8.090 -7.469 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.489 6.704 -9.056 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.946 9.131 -9.209 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.459 9.592 -7.560 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.546 8.344 -8.441 1.00 0.00 H new ATOM 806 N ILE A 50 -4.622 7.375 -4.643 1.00 0.00 N ATOM 807 CA ILE A 50 -5.637 7.021 -3.651 1.00 0.00 C ATOM 808 C ILE A 50 -6.907 6.413 -4.258 1.00 0.00 C ATOM 809 O ILE A 50 -7.577 5.609 -3.613 1.00 0.00 O ATOM 810 CB ILE A 50 -5.960 8.271 -2.787 1.00 0.00 C ATOM 811 CG1 ILE A 50 -4.680 8.823 -2.112 1.00 0.00 C ATOM 812 CG2 ILE A 50 -7.010 7.947 -1.705 1.00 0.00 C ATOM 813 CD1 ILE A 50 -4.912 10.115 -1.317 1.00 0.00 C ATOM 0 H ILE A 50 -4.456 8.381 -4.684 1.00 0.00 H new ATOM 0 HA ILE A 50 -5.222 6.233 -3.023 1.00 0.00 H new ATOM 0 HB ILE A 50 -6.367 9.029 -3.456 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -4.275 8.063 -1.444 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.927 9.008 -2.878 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -7.215 8.842 -1.117 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -7.930 7.607 -2.181 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -6.629 7.163 -1.051 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.972 10.443 -0.873 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -5.287 10.891 -1.985 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -5.641 9.931 -0.528 1.00 0.00 H new ATOM 825 N GLU A 51 -7.226 6.758 -5.504 1.00 0.00 N ATOM 826 CA GLU A 51 -8.418 6.274 -6.196 1.00 0.00 C ATOM 827 C GLU A 51 -8.199 4.827 -6.586 1.00 0.00 C ATOM 828 O GLU A 51 -8.990 3.946 -6.278 1.00 0.00 O ATOM 829 CB GLU A 51 -8.705 7.169 -7.412 1.00 0.00 C ATOM 830 CG GLU A 51 -8.830 8.643 -7.003 1.00 0.00 C ATOM 831 CD GLU A 51 -9.453 9.488 -8.114 1.00 0.00 C ATOM 832 OE1 GLU A 51 -8.703 9.846 -9.049 1.00 0.00 O ATOM 833 OE2 GLU A 51 -10.671 9.757 -8.017 1.00 0.00 O ATOM 0 H GLU A 51 -6.657 7.389 -6.068 1.00 0.00 H new ATOM 0 HA GLU A 51 -9.292 6.321 -5.547 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -7.905 7.059 -8.144 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -9.626 6.844 -7.896 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -9.439 8.720 -6.102 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -7.844 9.037 -6.756 1.00 0.00 H new ATOM 840 N GLU A 52 -7.073 4.645 -7.257 1.00 0.00 N ATOM 841 CA GLU A 52 -6.471 3.416 -7.739 1.00 0.00 C ATOM 842 C GLU A 52 -6.329 2.409 -6.594 1.00 0.00 C ATOM 843 O GLU A 52 -6.430 1.201 -6.808 1.00 0.00 O ATOM 844 CB GLU A 52 -5.114 3.831 -8.344 1.00 0.00 C ATOM 845 CG GLU A 52 -5.216 4.062 -9.862 1.00 0.00 C ATOM 846 CD GLU A 52 -6.302 5.077 -10.240 1.00 0.00 C ATOM 847 OE1 GLU A 52 -6.010 6.291 -10.161 1.00 0.00 O ATOM 848 OE2 GLU A 52 -7.414 4.625 -10.593 1.00 0.00 O ATOM 0 H GLU A 52 -6.495 5.448 -7.504 1.00 0.00 H new ATOM 0 HA GLU A 52 -7.081 2.915 -8.491 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.763 4.742 -7.860 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -4.373 3.057 -8.142 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -4.254 4.411 -10.237 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -5.425 3.113 -10.356 1.00 0.00 H new ATOM 855 N CYS A 53 -6.091 2.916 -5.379 1.00 0.00 N ATOM 856 CA CYS A 53 -6.001 2.141 -4.161 1.00 0.00 C ATOM 857 C CYS A 53 -7.415 1.695 -3.814 1.00 0.00 C ATOM 858 O CYS A 53 -7.684 0.496 -3.762 1.00 0.00 O ATOM 859 CB CYS A 53 -5.417 3.019 -3.057 1.00 0.00 C ATOM 860 SG CYS A 53 -4.797 2.175 -1.581 1.00 0.00 S ATOM 0 H CYS A 53 -5.952 3.915 -5.224 1.00 0.00 H new ATOM 0 HA CYS A 53 -5.354 1.271 -4.277 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.600 3.601 -3.483 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -6.185 3.727 -2.745 1.00 0.00 H new ATOM 865 N ARG A 54 -8.316 2.677 -3.637 1.00 0.00 N ATOM 866 CA ARG A 54 -9.713 2.420 -3.289 1.00 0.00 C ATOM 867 C ARG A 54 -10.473 1.561 -4.324 1.00 0.00 C ATOM 868 O ARG A 54 -11.449 0.918 -3.944 1.00 0.00 O ATOM 869 CB ARG A 54 -10.438 3.741 -3.012 1.00 0.00 C ATOM 870 CG ARG A 54 -9.917 4.397 -1.716 1.00 0.00 C ATOM 871 CD ARG A 54 -10.875 5.489 -1.224 1.00 0.00 C ATOM 872 NE ARG A 54 -10.649 6.750 -1.944 1.00 0.00 N ATOM 873 CZ ARG A 54 -11.193 7.940 -1.633 1.00 0.00 C ATOM 874 NH1 ARG A 54 -12.051 8.068 -0.609 1.00 0.00 N ATOM 875 NH2 ARG A 54 -10.867 9.018 -2.361 1.00 0.00 N ATOM 0 H ARG A 54 -8.091 3.667 -3.732 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.701 1.818 -2.380 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -10.295 4.422 -3.851 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -11.510 3.561 -2.927 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.799 3.638 -0.943 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -8.931 4.827 -1.894 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.906 5.165 -1.366 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.735 5.646 -0.155 1.00 0.00 H new ATOM 0 HE ARG A 54 -10.025 6.720 -2.750 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -12.302 7.253 -0.049 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -12.452 8.980 -0.391 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -10.214 8.929 -3.139 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -11.272 9.927 -2.136 1.00 0.00 H new ATOM 889 N ARG A 55 -10.068 1.520 -5.606 1.00 0.00 N ATOM 890 CA ARG A 55 -10.713 0.705 -6.640 1.00 0.00 C ATOM 891 C ARG A 55 -10.871 -0.779 -6.252 1.00 0.00 C ATOM 892 O ARG A 55 -11.825 -1.436 -6.664 1.00 0.00 O ATOM 893 CB ARG A 55 -9.815 0.764 -7.882 1.00 0.00 C ATOM 894 CG ARG A 55 -10.079 2.010 -8.737 1.00 0.00 C ATOM 895 CD ARG A 55 -11.221 1.801 -9.741 1.00 0.00 C ATOM 896 NE ARG A 55 -11.466 3.015 -10.535 1.00 0.00 N ATOM 897 CZ ARG A 55 -10.706 3.466 -11.552 1.00 0.00 C ATOM 898 NH1 ARG A 55 -9.622 2.793 -11.970 1.00 0.00 N ATOM 899 NH2 ARG A 55 -11.039 4.613 -12.160 1.00 0.00 N ATOM 0 H ARG A 55 -9.275 2.059 -5.953 1.00 0.00 H new ATOM 0 HA ARG A 55 -11.715 1.104 -6.800 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -8.770 0.754 -7.572 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -9.976 -0.129 -8.486 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -10.321 2.850 -8.085 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -9.170 2.277 -9.276 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -10.976 0.973 -10.406 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -12.130 1.523 -9.208 1.00 0.00 H new ATOM 0 HE ARG A 55 -12.289 3.567 -10.293 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -9.358 1.919 -11.515 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -9.063 3.156 -12.742 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -11.860 5.134 -11.852 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -10.472 4.965 -12.931 1.00 0.00 H new ATOM 913 N THR A 56 -9.898 -1.280 -5.489 1.00 0.00 N ATOM 914 CA THR A 56 -9.741 -2.645 -4.998 1.00 0.00 C ATOM 915 C THR A 56 -9.792 -2.697 -3.465 1.00 0.00 C ATOM 916 O THR A 56 -10.207 -3.705 -2.899 1.00 0.00 O ATOM 917 CB THR A 56 -8.393 -3.188 -5.525 1.00 0.00 C ATOM 918 OG1 THR A 56 -8.368 -3.133 -6.940 1.00 0.00 O ATOM 919 CG2 THR A 56 -8.140 -4.644 -5.111 1.00 0.00 C ATOM 0 H THR A 56 -9.133 -0.685 -5.172 1.00 0.00 H new ATOM 0 HA THR A 56 -10.563 -3.263 -5.359 1.00 0.00 H new ATOM 0 HB THR A 56 -7.617 -2.559 -5.088 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.510 -3.477 -7.266 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.180 -4.974 -5.508 1.00 0.00 H new ATOM 0 HG22 THR A 56 -8.127 -4.716 -4.023 1.00 0.00 H new ATOM 0 HG23 THR A 56 -8.933 -5.278 -5.507 1.00 0.00 H new ATOM 927 N CYS A 57 -9.368 -1.638 -2.765 1.00 0.00 N ATOM 928 CA CYS A 57 -9.357 -1.583 -1.331 1.00 0.00 C ATOM 929 C CYS A 57 -10.634 -0.980 -0.751 1.00 0.00 C ATOM 930 O CYS A 57 -10.695 -0.826 0.468 1.00 0.00 O ATOM 931 CB CYS A 57 -8.080 -0.852 -0.934 1.00 0.00 C ATOM 932 SG CYS A 57 -6.517 -1.687 -1.376 1.00 0.00 S ATOM 0 H CYS A 57 -9.019 -0.787 -3.206 1.00 0.00 H new ATOM 0 HA CYS A 57 -9.350 -2.585 -0.901 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -8.088 0.133 -1.400 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -8.094 -0.695 0.145 1.00 0.00 H new ATOM 937 N ILE A 58 -11.646 -0.656 -1.582 1.00 0.00 N ATOM 938 CA ILE A 58 -12.929 -0.135 -1.080 1.00 0.00 C ATOM 939 C ILE A 58 -14.160 -0.781 -1.741 1.00 0.00 C ATOM 940 O ILE A 58 -15.232 -0.819 -1.136 1.00 0.00 O ATOM 941 CB ILE A 58 -13.029 1.400 -1.130 1.00 0.00 C ATOM 942 CG1 ILE A 58 -11.869 2.109 -0.423 1.00 0.00 C ATOM 943 CG2 ILE A 58 -14.312 1.889 -0.433 1.00 0.00 C ATOM 944 CD1 ILE A 58 -11.861 2.154 1.097 1.00 0.00 C ATOM 0 H ILE A 58 -11.598 -0.746 -2.597 1.00 0.00 H new ATOM 0 HA ILE A 58 -12.937 -0.428 -0.030 1.00 0.00 H new ATOM 0 HB ILE A 58 -13.016 1.644 -2.192 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -10.944 1.631 -0.745 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -11.840 3.137 -0.785 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -14.360 2.977 -0.481 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -15.182 1.465 -0.933 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -14.303 1.572 0.610 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -10.976 2.690 1.440 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -12.756 2.667 1.451 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -11.846 1.138 1.491 1.00 0.00 H new ATOM 956 N ARG A 59 -14.016 -1.312 -2.956 1.00 0.00 N ATOM 957 CA ARG A 59 -15.086 -1.933 -3.732 1.00 0.00 C ATOM 958 C ARG A 59 -15.563 -3.236 -3.069 1.00 0.00 C ATOM 959 O ARG A 59 -14.796 -3.905 -2.383 1.00 0.00 O ATOM 960 CB ARG A 59 -14.554 -2.153 -5.158 1.00 0.00 C ATOM 961 CG ARG A 59 -15.487 -2.912 -6.110 1.00 0.00 C ATOM 962 CD ARG A 59 -16.775 -2.140 -6.435 1.00 0.00 C ATOM 963 NE ARG A 59 -17.705 -2.953 -7.234 1.00 0.00 N ATOM 964 CZ ARG A 59 -17.611 -3.203 -8.554 1.00 0.00 C ATOM 965 NH1 ARG A 59 -16.615 -2.694 -9.296 1.00 0.00 N ATOM 966 NH2 ARG A 59 -18.534 -3.979 -9.140 1.00 0.00 N ATOM 0 H ARG A 59 -13.119 -1.321 -3.442 1.00 0.00 H new ATOM 0 HA ARG A 59 -15.964 -1.288 -3.772 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -14.332 -1.180 -5.597 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -13.611 -2.696 -5.094 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -14.955 -3.125 -7.037 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -15.748 -3.872 -5.664 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -17.261 -1.835 -5.508 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -16.527 -1.229 -6.980 1.00 0.00 H new ATOM 0 HE ARG A 59 -18.496 -3.367 -6.741 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -15.906 -2.103 -8.862 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -16.567 -2.899 -10.294 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -19.296 -4.372 -8.587 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -18.475 -4.176 -10.139 1.00 0.00 H new ATOM 980 N LYS A 60 -16.841 -3.590 -3.272 1.00 0.00 N ATOM 981 CA LYS A 60 -17.463 -4.792 -2.724 1.00 0.00 C ATOM 982 C LYS A 60 -17.067 -5.999 -3.586 1.00 0.00 C ATOM 983 O LYS A 60 -17.454 -6.012 -4.776 1.00 0.00 O ATOM 984 CB LYS A 60 -18.993 -4.617 -2.684 1.00 0.00 C ATOM 985 CG LYS A 60 -19.424 -3.508 -1.707 1.00 0.00 C ATOM 986 CD LYS A 60 -20.939 -3.247 -1.727 1.00 0.00 C ATOM 987 CE LYS A 60 -21.761 -4.450 -1.240 1.00 0.00 C ATOM 988 NZ LYS A 60 -23.194 -4.123 -1.144 1.00 0.00 N ATOM 989 OXT LYS A 60 -16.376 -6.889 -3.043 1.00 0.00 O ATOM 0 H LYS A 60 -17.481 -3.031 -3.836 1.00 0.00 H new ATOM 0 HA LYS A 60 -17.117 -4.961 -1.704 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -19.357 -4.380 -3.684 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -19.458 -5.558 -2.391 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -19.121 -3.783 -0.697 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -18.899 -2.586 -1.957 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -21.162 -2.384 -1.100 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -21.245 -2.992 -2.742 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -21.623 -5.287 -1.925 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -21.394 -4.772 -0.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -23.719 -4.957 -0.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -23.327 -3.341 -0.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -23.549 -3.840 -2.080 1.00 0.00 H new TER 1003 LYS A 60