USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 483 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 8 THR OG1 : rot 130:sc= 0.0612 USER MOD Set 1.2: A 66 GLN : amide:sc= -1.91! C(o=-1.9!,f=-1.7!) USER MOD Single : A 1 SER N :NH3+ 155:sc= 0.0101 (180deg=0) USER MOD Single : A 1 SER OG : rot -109:sc= 0.813 USER MOD Single : A 4 ASN : amide:sc= -0.223 X(o=-0.22,f=-0.7) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 MET CE :methyl -156:sc= -0.887 (180deg=-3.26!) USER MOD Single : A 18 LYS NZ :NH3+ -171:sc= 0.665 (180deg=0.465) USER MOD Single : A 21 ASN : amide:sc= 0.26 K(o=0.26,f=-12!) USER MOD Single : A 22 HIS : no HE2:sc= 0.424 K(o=0.42,f=-1.9!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -130:sc= 2.05 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.182 K(o=-0.18,f=-8.5!) USER MOD Single : A 40 HIS : no HD1:sc= -0.359 K(o=-0.36,f=-1.2) USER MOD Single : A 52 GLN : amide:sc= -1.58! C(o=-1.6!,f=-6.5!) USER MOD Single : A 53 HIS : no HE2:sc= 0.618 K(o=0.71,f=-5.9!) USER MOD Single : A 55 ASN : amide:sc= 0 X(o=0,f=0.03) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.776 5.294 -14.328 1.00 35.14 N ATOM 2 CA SER A 1 -4.409 5.274 -13.738 1.00 43.32 C ATOM 3 C SER A 1 -3.516 4.279 -14.484 1.00 72.23 C ATOM 4 O SER A 1 -3.593 3.070 -14.259 1.00 41.21 O ATOM 5 CB SER A 1 -4.478 4.907 -12.248 1.00 13.34 C ATOM 6 OG SER A 1 -5.350 5.782 -11.552 1.00 23.44 O ATOM 0 H1 SER A 1 -6.459 5.611 -13.611 1.00 35.14 H new ATOM 0 H2 SER A 1 -5.795 5.947 -15.137 1.00 35.14 H new ATOM 0 H3 SER A 1 -6.030 4.338 -14.649 1.00 35.14 H new ATOM 0 HA SER A 1 -3.977 6.270 -13.836 1.00 43.32 H new ATOM 0 HB2 SER A 1 -4.824 3.879 -12.138 1.00 13.34 H new ATOM 0 HB3 SER A 1 -3.481 4.957 -11.810 1.00 13.34 H new ATOM 0 HG SER A 1 -4.826 6.370 -10.969 1.00 23.44 H new ATOM 14 N ASP A 2 -2.677 4.790 -15.382 1.00 23.45 N ATOM 15 CA ASP A 2 -1.882 3.935 -16.271 1.00 55.42 C ATOM 16 C ASP A 2 -0.371 4.070 -16.009 1.00 21.05 C ATOM 17 O ASP A 2 0.228 3.235 -15.330 1.00 62.42 O ATOM 18 CB ASP A 2 -2.211 4.287 -17.727 1.00 14.12 C ATOM 19 CG ASP A 2 -3.711 4.305 -17.967 1.00 73.03 C ATOM 20 OD1 ASP A 2 -4.352 5.340 -17.676 1.00 13.01 O ATOM 21 OD2 ASP A 2 -4.256 3.275 -18.415 1.00 14.41 O ATOM 0 H ASP A 2 -2.528 5.790 -15.516 1.00 23.45 H new ATOM 0 HA ASP A 2 -2.142 2.896 -16.071 1.00 55.42 H new ATOM 0 HB2 ASP A 2 -1.790 5.262 -17.971 1.00 14.12 H new ATOM 0 HB3 ASP A 2 -1.743 3.562 -18.393 1.00 14.12 H new ATOM 26 N VAL A 3 0.238 5.129 -16.540 1.00 53.33 N ATOM 27 CA VAL A 3 1.678 5.355 -16.379 1.00 62.43 C ATOM 28 C VAL A 3 1.970 6.709 -15.707 1.00 34.42 C ATOM 29 O VAL A 3 1.697 7.775 -16.260 1.00 55.14 O ATOM 30 CB VAL A 3 2.419 5.261 -17.741 1.00 22.34 C ATOM 31 CG1 VAL A 3 1.794 6.193 -18.779 1.00 75.01 C ATOM 32 CG2 VAL A 3 3.911 5.556 -17.573 1.00 64.32 C ATOM 0 H VAL A 3 -0.241 5.845 -17.086 1.00 53.33 H new ATOM 0 HA VAL A 3 2.052 4.566 -15.726 1.00 62.43 H new ATOM 0 HB VAL A 3 2.313 4.239 -18.105 1.00 22.34 H new ATOM 0 HG11 VAL A 3 2.335 6.104 -19.721 1.00 75.01 H new ATOM 0 HG12 VAL A 3 0.750 5.919 -18.933 1.00 75.01 H new ATOM 0 HG13 VAL A 3 1.850 7.222 -18.424 1.00 75.01 H new ATOM 0 HG21 VAL A 3 4.407 5.484 -18.541 1.00 64.32 H new ATOM 0 HG22 VAL A 3 4.040 6.562 -17.173 1.00 64.32 H new ATOM 0 HG23 VAL A 3 4.350 4.833 -16.885 1.00 64.32 H new ATOM 42 N ASN A 4 2.507 6.653 -14.492 1.00 2.30 N ATOM 43 CA ASN A 4 2.879 7.859 -13.745 1.00 64.45 C ATOM 44 C ASN A 4 4.385 8.160 -13.859 1.00 33.15 C ATOM 45 O ASN A 4 5.224 7.440 -13.326 1.00 3.52 O ATOM 46 CB ASN A 4 2.464 7.721 -12.273 1.00 41.33 C ATOM 47 CG ASN A 4 2.640 6.309 -11.747 1.00 70.40 C ATOM 48 OD1 ASN A 4 1.723 5.499 -11.801 1.00 11.04 O ATOM 49 ND2 ASN A 4 3.818 5.991 -11.259 1.00 14.02 N ATOM 0 H ASN A 4 2.697 5.781 -13.998 1.00 2.30 H new ATOM 0 HA ASN A 4 2.346 8.701 -14.186 1.00 64.45 H new ATOM 0 HB2 ASN A 4 3.056 8.407 -11.667 1.00 41.33 H new ATOM 0 HB3 ASN A 4 1.421 8.018 -12.164 1.00 41.33 H new ATOM 0 HD21 ASN A 4 3.988 5.047 -10.912 1.00 14.02 H new ATOM 0 HD22 ASN A 4 4.562 6.688 -11.227 1.00 14.02 H new ATOM 56 N GLU A 5 4.706 9.229 -14.578 1.00 22.12 N ATOM 57 CA GLU A 5 6.090 9.691 -14.759 1.00 10.12 C ATOM 58 C GLU A 5 6.425 10.852 -13.807 1.00 31.31 C ATOM 59 O GLU A 5 6.545 11.999 -14.247 1.00 21.31 O ATOM 60 CB GLU A 5 6.269 10.155 -16.209 1.00 3.33 C ATOM 61 CG GLU A 5 6.109 9.036 -17.235 1.00 54.44 C ATOM 62 CD GLU A 5 6.144 9.543 -18.669 1.00 33.41 C ATOM 63 OE1 GLU A 5 7.236 9.911 -19.153 1.00 33.43 O ATOM 64 OE2 GLU A 5 5.076 9.591 -19.317 1.00 44.41 O ATOM 0 H GLU A 5 4.015 9.807 -15.057 1.00 22.12 H new ATOM 0 HA GLU A 5 6.764 8.865 -14.532 1.00 10.12 H new ATOM 0 HB2 GLU A 5 5.542 10.939 -16.423 1.00 3.33 H new ATOM 0 HB3 GLU A 5 7.258 10.599 -16.320 1.00 3.33 H new ATOM 0 HG2 GLU A 5 6.904 8.303 -17.094 1.00 54.44 H new ATOM 0 HG3 GLU A 5 5.165 8.520 -17.059 1.00 54.44 H new ATOM 71 N CYS A 6 6.547 10.562 -12.508 1.00 31.21 N ATOM 72 CA CYS A 6 6.745 11.603 -11.470 1.00 51.21 C ATOM 73 C CYS A 6 5.484 12.469 -11.266 1.00 4.44 C ATOM 74 O CYS A 6 5.159 12.846 -10.144 1.00 53.35 O ATOM 75 CB CYS A 6 7.940 12.518 -11.795 1.00 42.24 C ATOM 76 SG CYS A 6 9.530 11.649 -12.000 1.00 3.53 S ATOM 0 H CYS A 6 6.513 9.612 -12.139 1.00 31.21 H new ATOM 0 HA CYS A 6 6.952 11.064 -10.545 1.00 51.21 H new ATOM 0 HB2 CYS A 6 7.721 13.068 -12.710 1.00 42.24 H new ATOM 0 HB3 CYS A 6 8.044 13.254 -10.998 1.00 42.24 H new ATOM 81 N LEU A 7 4.772 12.774 -12.356 1.00 32.31 N ATOM 82 CA LEU A 7 3.555 13.599 -12.310 1.00 23.12 C ATOM 83 C LEU A 7 2.343 12.797 -11.769 1.00 34.52 C ATOM 84 O LEU A 7 1.197 13.017 -12.170 1.00 35.31 O ATOM 85 CB LEU A 7 3.273 14.173 -13.723 1.00 73.25 C ATOM 86 CG LEU A 7 2.531 13.261 -14.728 1.00 20.55 C ATOM 87 CD1 LEU A 7 2.237 14.017 -16.022 1.00 54.32 C ATOM 88 CD2 LEU A 7 3.326 11.997 -15.023 1.00 22.32 C ATOM 0 H LEU A 7 5.020 12.458 -13.294 1.00 32.31 H new ATOM 0 HA LEU A 7 3.714 14.425 -11.617 1.00 23.12 H new ATOM 0 HB2 LEU A 7 2.691 15.087 -13.605 1.00 73.25 H new ATOM 0 HB3 LEU A 7 4.227 14.457 -14.167 1.00 73.25 H new ATOM 0 HG LEU A 7 1.587 12.964 -14.271 1.00 20.55 H new ATOM 0 HD11 LEU A 7 1.715 13.359 -16.717 1.00 54.32 H new ATOM 0 HD12 LEU A 7 1.613 14.883 -15.803 1.00 54.32 H new ATOM 0 HD13 LEU A 7 3.173 14.349 -16.470 1.00 54.32 H new ATOM 0 HD21 LEU A 7 2.776 11.379 -15.733 1.00 22.32 H new ATOM 0 HD22 LEU A 7 4.292 12.266 -15.449 1.00 22.32 H new ATOM 0 HD23 LEU A 7 3.479 11.440 -14.099 1.00 22.32 H new ATOM 100 N THR A 8 2.616 11.907 -10.812 1.00 74.35 N ATOM 101 CA THR A 8 1.612 10.986 -10.259 1.00 65.13 C ATOM 102 C THR A 8 0.403 11.712 -9.655 1.00 62.21 C ATOM 103 O THR A 8 0.533 12.777 -9.052 1.00 43.02 O ATOM 104 CB THR A 8 2.235 10.071 -9.167 1.00 12.33 C ATOM 105 OG1 THR A 8 1.232 9.224 -8.581 1.00 35.53 O ATOM 106 CG2 THR A 8 2.913 10.890 -8.069 1.00 62.41 C ATOM 0 H THR A 8 3.541 11.802 -10.396 1.00 74.35 H new ATOM 0 HA THR A 8 1.266 10.388 -11.102 1.00 65.13 H new ATOM 0 HB THR A 8 2.990 9.454 -9.655 1.00 12.33 H new ATOM 0 HG1 THR A 8 1.546 8.296 -8.584 1.00 35.53 H new ATOM 0 HG21 THR A 8 3.337 10.218 -7.323 1.00 62.41 H new ATOM 0 HG22 THR A 8 3.707 11.496 -8.505 1.00 62.41 H new ATOM 0 HG23 THR A 8 2.179 11.541 -7.595 1.00 62.41 H new ATOM 114 N ILE A 9 -0.772 11.111 -9.810 1.00 71.30 N ATOM 115 CA ILE A 9 -2.005 11.639 -9.221 1.00 24.04 C ATOM 116 C ILE A 9 -2.031 11.377 -7.703 1.00 11.31 C ATOM 117 O ILE A 9 -1.591 10.317 -7.253 1.00 62.40 O ATOM 118 CB ILE A 9 -3.249 10.988 -9.889 1.00 73.00 C ATOM 119 CG1 ILE A 9 -3.231 11.235 -11.409 1.00 72.01 C ATOM 120 CG2 ILE A 9 -4.552 11.501 -9.275 1.00 12.14 C ATOM 121 CD1 ILE A 9 -3.196 12.701 -11.797 1.00 22.51 C ATOM 0 H ILE A 9 -0.900 10.251 -10.343 1.00 71.30 H new ATOM 0 HA ILE A 9 -2.033 12.715 -9.395 1.00 24.04 H new ATOM 0 HB ILE A 9 -3.202 9.914 -9.706 1.00 73.00 H new ATOM 0 HG12 ILE A 9 -2.362 10.736 -11.837 1.00 72.01 H new ATOM 0 HG13 ILE A 9 -4.114 10.774 -11.852 1.00 72.01 H new ATOM 0 HG21 ILE A 9 -5.399 11.023 -9.768 1.00 12.14 H new ATOM 0 HG22 ILE A 9 -4.571 11.265 -8.211 1.00 12.14 H new ATOM 0 HG23 ILE A 9 -4.617 12.581 -9.408 1.00 12.14 H new ATOM 0 HD11 ILE A 9 -3.185 12.790 -12.883 1.00 22.51 H new ATOM 0 HD12 ILE A 9 -4.078 13.203 -11.401 1.00 22.51 H new ATOM 0 HD13 ILE A 9 -2.299 13.165 -11.386 1.00 22.51 H new ATOM 133 N PRO A 10 -2.498 12.350 -6.884 1.00 11.54 N ATOM 134 CA PRO A 10 -2.618 12.176 -5.418 1.00 11.23 C ATOM 135 C PRO A 10 -3.653 11.101 -5.010 1.00 2.01 C ATOM 136 O PRO A 10 -4.679 11.402 -4.395 1.00 75.31 O ATOM 137 CB PRO A 10 -3.051 13.570 -4.920 1.00 52.24 C ATOM 138 CG PRO A 10 -2.725 14.503 -6.039 1.00 3.33 C ATOM 139 CD PRO A 10 -2.900 13.707 -7.302 1.00 22.44 C ATOM 0 HA PRO A 10 -1.682 11.824 -4.984 1.00 11.23 H new ATOM 0 HB2 PRO A 10 -4.115 13.592 -4.686 1.00 52.24 H new ATOM 0 HB3 PRO A 10 -2.519 13.846 -4.009 1.00 52.24 H new ATOM 0 HG2 PRO A 10 -3.385 15.371 -6.029 1.00 3.33 H new ATOM 0 HG3 PRO A 10 -1.705 14.877 -5.951 1.00 3.33 H new ATOM 0 HD2 PRO A 10 -3.930 13.733 -7.659 1.00 22.44 H new ATOM 0 HD3 PRO A 10 -2.273 14.085 -8.110 1.00 22.44 H new ATOM 147 N GLU A 11 -3.366 9.847 -5.359 1.00 1.10 N ATOM 148 CA GLU A 11 -4.208 8.704 -4.987 1.00 42.34 C ATOM 149 C GLU A 11 -3.706 8.042 -3.699 1.00 62.04 C ATOM 150 O GLU A 11 -4.211 7.001 -3.295 1.00 21.13 O ATOM 151 CB GLU A 11 -4.199 7.657 -6.108 1.00 64.32 C ATOM 152 CG GLU A 11 -4.830 8.116 -7.415 1.00 11.13 C ATOM 153 CD GLU A 11 -4.730 7.057 -8.505 1.00 52.25 C ATOM 154 OE1 GLU A 11 -5.344 5.977 -8.352 1.00 55.24 O ATOM 155 OE2 GLU A 11 -4.029 7.292 -9.507 1.00 43.21 O ATOM 0 H GLU A 11 -2.544 9.592 -5.907 1.00 1.10 H new ATOM 0 HA GLU A 11 -5.219 9.078 -4.827 1.00 42.34 H new ATOM 0 HB2 GLU A 11 -3.168 7.362 -6.302 1.00 64.32 H new ATOM 0 HB3 GLU A 11 -4.724 6.768 -5.760 1.00 64.32 H new ATOM 0 HG2 GLU A 11 -5.878 8.361 -7.244 1.00 11.13 H new ATOM 0 HG3 GLU A 11 -4.340 9.029 -7.752 1.00 11.13 H new ATOM 162 N ALA A 12 -2.690 8.636 -3.079 1.00 3.12 N ATOM 163 CA ALA A 12 -2.039 8.051 -1.900 1.00 21.15 C ATOM 164 C ALA A 12 -1.881 9.072 -0.766 1.00 70.10 C ATOM 165 O ALA A 12 -2.143 10.266 -0.945 1.00 31.23 O ATOM 166 CB ALA A 12 -0.681 7.478 -2.286 1.00 32.21 C ATOM 0 H ALA A 12 -2.294 9.529 -3.373 1.00 3.12 H new ATOM 0 HA ALA A 12 -2.680 7.250 -1.531 1.00 21.15 H new ATOM 0 HB1 ALA A 12 -0.205 7.046 -1.406 1.00 32.21 H new ATOM 0 HB2 ALA A 12 -0.814 6.705 -3.043 1.00 32.21 H new ATOM 0 HB3 ALA A 12 -0.051 8.273 -2.686 1.00 32.21 H new ATOM 172 N CYS A 13 -1.440 8.598 0.396 1.00 51.44 N ATOM 173 CA CYS A 13 -1.245 9.459 1.570 1.00 74.30 C ATOM 174 C CYS A 13 0.229 9.864 1.709 1.00 33.13 C ATOM 175 O CYS A 13 1.127 9.044 1.530 1.00 74.11 O ATOM 176 CB CYS A 13 -1.698 8.734 2.845 1.00 22.32 C ATOM 177 SG CYS A 13 -3.501 8.470 2.964 1.00 1.41 S ATOM 0 H CYS A 13 -1.208 7.617 0.555 1.00 51.44 H new ATOM 0 HA CYS A 13 -1.847 10.357 1.432 1.00 74.30 H new ATOM 0 HB2 CYS A 13 -1.198 7.767 2.896 1.00 22.32 H new ATOM 0 HB3 CYS A 13 -1.369 9.309 3.711 1.00 22.32 H new ATOM 182 N LYS A 14 0.476 11.132 2.028 1.00 70.01 N ATOM 183 CA LYS A 14 1.846 11.643 2.155 1.00 52.32 C ATOM 184 C LYS A 14 2.502 11.183 3.464 1.00 74.11 C ATOM 185 O LYS A 14 1.954 11.377 4.551 1.00 25.34 O ATOM 186 CB LYS A 14 1.857 13.173 2.083 1.00 51.13 C ATOM 187 CG LYS A 14 3.256 13.772 2.191 1.00 63.10 C ATOM 188 CD LYS A 14 3.229 15.294 2.215 1.00 22.34 C ATOM 189 CE LYS A 14 4.630 15.873 2.361 1.00 64.33 C ATOM 190 NZ LYS A 14 4.613 17.353 2.440 1.00 45.32 N ATOM 0 H LYS A 14 -0.250 11.826 2.204 1.00 70.01 H new ATOM 0 HA LYS A 14 2.422 11.237 1.324 1.00 52.32 H new ATOM 0 HB2 LYS A 14 1.406 13.489 1.142 1.00 51.13 H new ATOM 0 HB3 LYS A 14 1.236 13.572 2.885 1.00 51.13 H new ATOM 0 HG2 LYS A 14 3.738 13.404 3.097 1.00 63.10 H new ATOM 0 HG3 LYS A 14 3.860 13.434 1.349 1.00 63.10 H new ATOM 0 HD2 LYS A 14 2.774 15.666 1.297 1.00 22.34 H new ATOM 0 HD3 LYS A 14 2.605 15.635 3.041 1.00 22.34 H new ATOM 0 HE2 LYS A 14 5.098 15.467 3.258 1.00 64.33 H new ATOM 0 HE3 LYS A 14 5.241 15.562 1.514 1.00 64.33 H new ATOM 0 HZ1 LYS A 14 5.586 17.707 2.539 1.00 45.32 H new ATOM 0 HZ2 LYS A 14 4.190 17.742 1.573 1.00 45.32 H new ATOM 0 HZ3 LYS A 14 4.051 17.650 3.263 1.00 45.32 H new ATOM 204 N GLY A 15 3.686 10.582 3.348 1.00 53.33 N ATOM 205 CA GLY A 15 4.406 10.085 4.516 1.00 44.13 C ATOM 206 C GLY A 15 3.899 8.729 4.997 1.00 10.34 C ATOM 207 O GLY A 15 4.398 8.185 5.982 1.00 30.32 O ATOM 0 H GLY A 15 4.164 10.429 2.460 1.00 53.33 H new ATOM 0 HA2 GLY A 15 5.466 10.006 4.276 1.00 44.13 H new ATOM 0 HA3 GLY A 15 4.316 10.809 5.326 1.00 44.13 H new ATOM 211 N GLU A 16 2.908 8.181 4.299 1.00 32.53 N ATOM 212 CA GLU A 16 2.311 6.889 4.660 1.00 54.43 C ATOM 213 C GLU A 16 2.103 6.020 3.411 1.00 34.31 C ATOM 214 O GLU A 16 2.105 6.523 2.288 1.00 65.23 O ATOM 215 CB GLU A 16 0.982 7.093 5.404 1.00 2.40 C ATOM 216 CG GLU A 16 1.142 7.778 6.760 1.00 61.52 C ATOM 217 CD GLU A 16 -0.163 7.872 7.536 1.00 42.01 C ATOM 218 OE1 GLU A 16 -0.536 6.885 8.205 1.00 54.45 O ATOM 219 OE2 GLU A 16 -0.816 8.936 7.489 1.00 44.23 O ATOM 0 H GLU A 16 2.495 8.613 3.472 1.00 32.53 H new ATOM 0 HA GLU A 16 3.000 6.371 5.327 1.00 54.43 H new ATOM 0 HB2 GLU A 16 0.314 7.688 4.782 1.00 2.40 H new ATOM 0 HB3 GLU A 16 0.504 6.124 5.549 1.00 2.40 H new ATOM 0 HG2 GLU A 16 1.873 7.229 7.354 1.00 61.52 H new ATOM 0 HG3 GLU A 16 1.542 8.781 6.609 1.00 61.52 H new ATOM 226 N MET A 17 1.924 4.717 3.608 1.00 33.11 N ATOM 227 CA MET A 17 1.827 3.778 2.485 1.00 4.43 C ATOM 228 C MET A 17 0.379 3.602 2.008 1.00 23.05 C ATOM 229 O MET A 17 -0.565 3.633 2.799 1.00 12.15 O ATOM 230 CB MET A 17 2.400 2.412 2.880 1.00 71.21 C ATOM 231 CG MET A 17 3.828 2.463 3.401 1.00 35.44 C ATOM 232 SD MET A 17 4.496 0.820 3.704 1.00 33.44 S ATOM 233 CE MET A 17 3.184 0.111 4.692 1.00 14.11 C ATOM 0 H MET A 17 1.843 4.285 4.528 1.00 33.11 H new ATOM 0 HA MET A 17 2.407 4.199 1.664 1.00 4.43 H new ATOM 0 HB2 MET A 17 1.761 1.970 3.645 1.00 71.21 H new ATOM 0 HB3 MET A 17 2.364 1.751 2.014 1.00 71.21 H new ATOM 0 HG2 MET A 17 4.458 2.983 2.680 1.00 35.44 H new ATOM 0 HG3 MET A 17 3.856 3.041 4.324 1.00 35.44 H new ATOM 0 HE1 MET A 17 3.585 -0.696 5.305 1.00 14.11 H new ATOM 0 HE2 MET A 17 2.759 0.879 5.337 1.00 14.11 H new ATOM 0 HE3 MET A 17 2.407 -0.283 4.037 1.00 14.11 H new ATOM 243 N LYS A 18 0.221 3.409 0.701 1.00 34.35 N ATOM 244 CA LYS A 18 -1.095 3.230 0.082 1.00 33.52 C ATOM 245 C LYS A 18 -1.417 1.740 -0.131 1.00 23.21 C ATOM 246 O LYS A 18 -0.778 1.059 -0.936 1.00 14.10 O ATOM 247 CB LYS A 18 -1.127 3.980 -1.257 1.00 74.35 C ATOM 248 CG LYS A 18 -2.405 3.775 -2.065 1.00 31.41 C ATOM 249 CD LYS A 18 -2.280 4.365 -3.470 1.00 43.13 C ATOM 250 CE LYS A 18 -3.520 4.095 -4.313 1.00 31.33 C ATOM 251 NZ LYS A 18 -3.315 4.452 -5.743 1.00 20.23 N ATOM 0 H LYS A 18 0.997 3.372 0.041 1.00 34.35 H new ATOM 0 HA LYS A 18 -1.854 3.636 0.750 1.00 33.52 H new ATOM 0 HB2 LYS A 18 -1.000 5.046 -1.066 1.00 74.35 H new ATOM 0 HB3 LYS A 18 -0.276 3.660 -1.859 1.00 74.35 H new ATOM 0 HG2 LYS A 18 -2.626 2.710 -2.135 1.00 31.41 H new ATOM 0 HG3 LYS A 18 -3.243 4.241 -1.547 1.00 31.41 H new ATOM 0 HD2 LYS A 18 -2.117 5.440 -3.399 1.00 43.13 H new ATOM 0 HD3 LYS A 18 -1.406 3.942 -3.965 1.00 43.13 H new ATOM 0 HE2 LYS A 18 -3.786 3.041 -4.238 1.00 31.33 H new ATOM 0 HE3 LYS A 18 -4.359 4.665 -3.915 1.00 31.33 H new ATOM 0 HZ1 LYS A 18 -4.223 4.398 -6.248 1.00 20.23 H new ATOM 0 HZ2 LYS A 18 -2.940 5.420 -5.809 1.00 20.23 H new ATOM 0 HZ3 LYS A 18 -2.639 3.789 -6.173 1.00 20.23 H new ATOM 265 N CYS A 19 -2.410 1.246 0.599 1.00 5.14 N ATOM 266 CA CYS A 19 -2.858 -0.150 0.476 1.00 64.41 C ATOM 267 C CYS A 19 -4.201 -0.221 -0.260 1.00 60.33 C ATOM 268 O CYS A 19 -5.225 0.216 0.268 1.00 44.43 O ATOM 269 CB CYS A 19 -3.019 -0.797 1.859 1.00 61.14 C ATOM 270 SG CYS A 19 -1.524 -0.747 2.902 1.00 61.31 S ATOM 0 H CYS A 19 -2.928 1.790 1.289 1.00 5.14 H new ATOM 0 HA CYS A 19 -2.099 -0.690 -0.090 1.00 64.41 H new ATOM 0 HB2 CYS A 19 -3.831 -0.297 2.387 1.00 61.14 H new ATOM 0 HB3 CYS A 19 -3.318 -1.837 1.726 1.00 61.14 H new ATOM 275 N ILE A 20 -4.195 -0.763 -1.476 1.00 40.24 N ATOM 276 CA ILE A 20 -5.421 -0.865 -2.279 1.00 75.11 C ATOM 277 C ILE A 20 -5.598 -2.266 -2.866 1.00 71.33 C ATOM 278 O ILE A 20 -4.660 -3.049 -2.933 1.00 61.21 O ATOM 279 CB ILE A 20 -5.444 0.155 -3.447 1.00 24.40 C ATOM 280 CG1 ILE A 20 -4.214 -0.034 -4.354 1.00 52.11 C ATOM 281 CG2 ILE A 20 -5.516 1.585 -2.913 1.00 20.34 C ATOM 282 CD1 ILE A 20 -4.270 0.759 -5.647 1.00 11.33 C ATOM 0 H ILE A 20 -3.361 -1.138 -1.929 1.00 40.24 H new ATOM 0 HA ILE A 20 -6.239 -0.645 -1.593 1.00 75.11 H new ATOM 0 HB ILE A 20 -6.337 -0.026 -4.045 1.00 24.40 H new ATOM 0 HG12 ILE A 20 -3.320 0.256 -3.801 1.00 52.11 H new ATOM 0 HG13 ILE A 20 -4.112 -1.092 -4.594 1.00 52.11 H new ATOM 0 HG21 ILE A 20 -5.531 2.285 -3.748 1.00 20.34 H new ATOM 0 HG22 ILE A 20 -6.423 1.707 -2.321 1.00 20.34 H new ATOM 0 HG23 ILE A 20 -4.645 1.784 -2.288 1.00 20.34 H new ATOM 0 HD11 ILE A 20 -3.367 0.571 -6.229 1.00 11.33 H new ATOM 0 HD12 ILE A 20 -5.143 0.454 -6.223 1.00 11.33 H new ATOM 0 HD13 ILE A 20 -4.340 1.823 -5.419 1.00 11.33 H new ATOM 294 N ASN A 21 -6.818 -2.575 -3.278 1.00 52.11 N ATOM 295 CA ASN A 21 -7.105 -3.825 -3.982 1.00 73.45 C ATOM 296 C ASN A 21 -7.685 -3.537 -5.378 1.00 14.35 C ATOM 297 O ASN A 21 -8.029 -2.395 -5.689 1.00 20.11 O ATOM 298 CB ASN A 21 -8.068 -4.689 -3.157 1.00 22.03 C ATOM 299 CG ASN A 21 -9.384 -3.993 -2.848 1.00 1.43 C ATOM 300 OD1 ASN A 21 -9.858 -3.160 -3.608 1.00 13.41 O ATOM 301 ND2 ASN A 21 -9.990 -4.333 -1.732 1.00 10.33 N ATOM 0 H ASN A 21 -7.632 -1.977 -3.138 1.00 52.11 H new ATOM 0 HA ASN A 21 -6.174 -4.376 -4.111 1.00 73.45 H new ATOM 0 HB2 ASN A 21 -8.272 -5.613 -3.699 1.00 22.03 H new ATOM 0 HB3 ASN A 21 -7.584 -4.968 -2.221 1.00 22.03 H new ATOM 0 HD21 ASN A 21 -10.878 -3.899 -1.481 1.00 10.33 H new ATOM 0 HD22 ASN A 21 -9.572 -5.031 -1.117 1.00 10.33 H new ATOM 308 N HIS A 22 -7.816 -4.568 -6.208 1.00 55.33 N ATOM 309 CA HIS A 22 -8.349 -4.392 -7.570 1.00 44.50 C ATOM 310 C HIS A 22 -9.848 -4.014 -7.569 1.00 43.52 C ATOM 311 O HIS A 22 -10.399 -3.639 -8.607 1.00 53.22 O ATOM 312 CB HIS A 22 -8.102 -5.651 -8.417 1.00 73.14 C ATOM 313 CG HIS A 22 -6.710 -5.742 -8.982 1.00 44.10 C ATOM 314 ND1 HIS A 22 -5.594 -6.061 -8.231 1.00 65.21 N ATOM 315 CD2 HIS A 22 -6.256 -5.546 -10.246 1.00 24.50 C ATOM 316 CE1 HIS A 22 -4.526 -6.055 -9.005 1.00 22.33 C ATOM 317 NE2 HIS A 22 -4.900 -5.747 -10.227 1.00 63.42 N ATOM 0 H HIS A 22 -7.565 -5.528 -5.972 1.00 55.33 H new ATOM 0 HA HIS A 22 -7.811 -3.558 -8.020 1.00 44.50 H new ATOM 0 HB2 HIS A 22 -8.293 -6.532 -7.805 1.00 73.14 H new ATOM 0 HB3 HIS A 22 -8.819 -5.671 -9.238 1.00 73.14 H new ATOM 0 HD1 HIS A 22 -5.596 -6.269 -7.232 1.00 65.21 H new ATOM 0 HD2 HIS A 22 -6.852 -5.281 -11.107 1.00 24.50 H new ATOM 0 HE1 HIS A 22 -3.515 -6.267 -8.688 1.00 22.33 H new ATOM 326 N TYR A 23 -10.496 -4.112 -6.409 1.00 34.13 N ATOM 327 CA TYR A 23 -11.895 -3.675 -6.252 1.00 54.43 C ATOM 328 C TYR A 23 -12.002 -2.140 -6.126 1.00 13.04 C ATOM 329 O TYR A 23 -12.987 -1.537 -6.561 1.00 10.14 O ATOM 330 CB TYR A 23 -12.522 -4.356 -5.020 1.00 24.01 C ATOM 331 CG TYR A 23 -13.909 -3.842 -4.662 1.00 13.33 C ATOM 332 CD1 TYR A 23 -15.032 -4.250 -5.375 1.00 5.30 C ATOM 333 CD2 TYR A 23 -14.092 -2.946 -3.611 1.00 5.14 C ATOM 334 CE1 TYR A 23 -16.292 -3.777 -5.057 1.00 30.44 C ATOM 335 CE2 TYR A 23 -15.349 -2.471 -3.287 1.00 45.02 C ATOM 336 CZ TYR A 23 -16.446 -2.890 -4.011 1.00 2.25 C ATOM 337 OH TYR A 23 -17.700 -2.413 -3.691 1.00 3.13 O ATOM 0 H TYR A 23 -10.079 -4.490 -5.558 1.00 34.13 H new ATOM 0 HA TYR A 23 -12.442 -3.971 -7.147 1.00 54.43 H new ATOM 0 HB2 TYR A 23 -12.580 -5.429 -5.202 1.00 24.01 H new ATOM 0 HB3 TYR A 23 -11.862 -4.213 -4.165 1.00 24.01 H new ATOM 0 HD1 TYR A 23 -14.918 -4.948 -6.191 1.00 5.30 H new ATOM 0 HD2 TYR A 23 -13.237 -2.617 -3.039 1.00 5.14 H new ATOM 0 HE1 TYR A 23 -17.152 -4.100 -5.625 1.00 30.44 H new ATOM 0 HE2 TYR A 23 -15.472 -1.775 -2.471 1.00 45.02 H new ATOM 0 HH TYR A 23 -17.632 -1.800 -2.930 1.00 3.13 H new ATOM 347 N GLY A 24 -10.979 -1.514 -5.545 1.00 43.20 N ATOM 348 CA GLY A 24 -10.991 -0.064 -5.338 1.00 24.02 C ATOM 349 C GLY A 24 -10.992 0.343 -3.862 1.00 71.33 C ATOM 350 O GLY A 24 -11.218 1.510 -3.531 1.00 25.24 O ATOM 0 H GLY A 24 -10.137 -1.983 -5.211 1.00 43.20 H new ATOM 0 HA2 GLY A 24 -10.119 0.372 -5.826 1.00 24.02 H new ATOM 0 HA3 GLY A 24 -11.872 0.357 -5.823 1.00 24.02 H new ATOM 354 N GLY A 25 -10.753 -0.619 -2.973 1.00 34.15 N ATOM 355 CA GLY A 25 -10.645 -0.322 -1.547 1.00 71.41 C ATOM 356 C GLY A 25 -9.349 0.406 -1.199 1.00 73.04 C ATOM 357 O GLY A 25 -8.260 -0.118 -1.423 1.00 30.33 O ATOM 0 H GLY A 25 -10.631 -1.603 -3.212 1.00 34.15 H new ATOM 0 HA2 GLY A 25 -11.495 0.288 -1.241 1.00 71.41 H new ATOM 0 HA3 GLY A 25 -10.700 -1.251 -0.980 1.00 71.41 H new ATOM 361 N TYR A 26 -9.465 1.610 -0.644 1.00 70.30 N ATOM 362 CA TYR A 26 -8.299 2.463 -0.371 1.00 2.40 C ATOM 363 C TYR A 26 -8.019 2.603 1.136 1.00 10.30 C ATOM 364 O TYR A 26 -8.880 3.048 1.901 1.00 62.30 O ATOM 365 CB TYR A 26 -8.524 3.847 -0.999 1.00 72.25 C ATOM 366 CG TYR A 26 -7.466 4.878 -0.653 1.00 12.44 C ATOM 367 CD1 TYR A 26 -6.204 4.832 -1.233 1.00 33.43 C ATOM 368 CD2 TYR A 26 -7.734 5.904 0.250 1.00 71.54 C ATOM 369 CE1 TYR A 26 -5.244 5.774 -0.925 1.00 2.22 C ATOM 370 CE2 TYR A 26 -6.777 6.852 0.558 1.00 42.20 C ATOM 371 CZ TYR A 26 -5.533 6.781 -0.032 1.00 1.44 C ATOM 372 OH TYR A 26 -4.576 7.728 0.262 1.00 3.10 O ATOM 0 H TYR A 26 -10.357 2.023 -0.371 1.00 70.30 H new ATOM 0 HA TYR A 26 -7.424 1.988 -0.815 1.00 2.40 H new ATOM 0 HB2 TYR A 26 -8.565 3.737 -2.083 1.00 72.25 H new ATOM 0 HB3 TYR A 26 -9.496 4.222 -0.680 1.00 72.25 H new ATOM 0 HD1 TYR A 26 -5.971 4.046 -1.936 1.00 33.43 H new ATOM 0 HD2 TYR A 26 -8.706 5.960 0.717 1.00 71.54 H new ATOM 0 HE1 TYR A 26 -4.268 5.721 -1.384 1.00 2.22 H new ATOM 0 HE2 TYR A 26 -7.002 7.644 1.257 1.00 42.20 H new ATOM 0 HH TYR A 26 -4.494 7.820 1.234 1.00 3.10 H new ATOM 382 N LEU A 27 -6.807 2.229 1.547 1.00 64.31 N ATOM 383 CA LEU A 27 -6.365 2.362 2.943 1.00 53.34 C ATOM 384 C LEU A 27 -4.957 2.984 3.016 1.00 75.33 C ATOM 385 O LEU A 27 -4.165 2.858 2.081 1.00 32.52 O ATOM 386 CB LEU A 27 -6.348 0.984 3.630 1.00 42.02 C ATOM 387 CG LEU A 27 -7.708 0.265 3.724 1.00 44.24 C ATOM 388 CD1 LEU A 27 -7.541 -1.144 4.292 1.00 40.35 C ATOM 389 CD2 LEU A 27 -8.693 1.076 4.568 1.00 70.41 C ATOM 0 H LEU A 27 -6.104 1.826 0.928 1.00 64.31 H new ATOM 0 HA LEU A 27 -7.068 3.017 3.457 1.00 53.34 H new ATOM 0 HB2 LEU A 27 -5.654 0.339 3.091 1.00 42.02 H new ATOM 0 HB3 LEU A 27 -5.953 1.106 4.638 1.00 42.02 H new ATOM 0 HG LEU A 27 -8.114 0.178 2.716 1.00 44.24 H new ATOM 0 HD11 LEU A 27 -8.514 -1.631 4.349 1.00 40.35 H new ATOM 0 HD12 LEU A 27 -6.883 -1.722 3.643 1.00 40.35 H new ATOM 0 HD13 LEU A 27 -7.106 -1.085 5.290 1.00 40.35 H new ATOM 0 HD21 LEU A 27 -9.646 0.550 4.621 1.00 70.41 H new ATOM 0 HD22 LEU A 27 -8.292 1.203 5.574 1.00 70.41 H new ATOM 0 HD23 LEU A 27 -8.844 2.054 4.112 1.00 70.41 H new ATOM 401 N CYS A 28 -4.646 3.651 4.126 1.00 43.45 N ATOM 402 CA CYS A 28 -3.300 4.218 4.342 1.00 52.01 C ATOM 403 C CYS A 28 -2.691 3.732 5.663 1.00 3.14 C ATOM 404 O CYS A 28 -3.285 3.891 6.729 1.00 21.32 O ATOM 405 CB CYS A 28 -3.337 5.754 4.327 1.00 41.11 C ATOM 406 SG CYS A 28 -3.728 6.471 2.695 1.00 22.32 S ATOM 0 H CYS A 28 -5.299 3.816 4.892 1.00 43.45 H new ATOM 0 HA CYS A 28 -2.673 3.870 3.521 1.00 52.01 H new ATOM 0 HB2 CYS A 28 -4.078 6.096 5.050 1.00 41.11 H new ATOM 0 HB3 CYS A 28 -2.370 6.134 4.657 1.00 41.11 H new ATOM 411 N LEU A 29 -1.496 3.146 5.587 1.00 73.30 N ATOM 412 CA LEU A 29 -0.789 2.647 6.776 1.00 44.04 C ATOM 413 C LEU A 29 0.443 3.512 7.090 1.00 5.54 C ATOM 414 O LEU A 29 1.090 4.028 6.177 1.00 14.13 O ATOM 415 CB LEU A 29 -0.360 1.185 6.566 1.00 12.13 C ATOM 416 CG LEU A 29 -1.507 0.180 6.371 1.00 44.02 C ATOM 417 CD1 LEU A 29 -0.965 -1.237 6.208 1.00 72.22 C ATOM 418 CD2 LEU A 29 -2.489 0.248 7.539 1.00 54.20 C ATOM 0 H LEU A 29 -0.992 3.003 4.712 1.00 73.30 H new ATOM 0 HA LEU A 29 -1.474 2.703 7.622 1.00 44.04 H new ATOM 0 HB2 LEU A 29 0.293 1.138 5.695 1.00 12.13 H new ATOM 0 HB3 LEU A 29 0.232 0.871 7.426 1.00 12.13 H new ATOM 0 HG LEU A 29 -2.040 0.448 5.459 1.00 44.02 H new ATOM 0 HD11 LEU A 29 -1.795 -1.930 6.071 1.00 72.22 H new ATOM 0 HD12 LEU A 29 -0.311 -1.278 5.337 1.00 72.22 H new ATOM 0 HD13 LEU A 29 -0.402 -1.516 7.099 1.00 72.22 H new ATOM 0 HD21 LEU A 29 -3.293 -0.471 7.381 1.00 54.20 H new ATOM 0 HD22 LEU A 29 -1.968 0.012 8.467 1.00 54.20 H new ATOM 0 HD23 LEU A 29 -2.908 1.252 7.604 1.00 54.20 H new ATOM 430 N PRO A 30 0.796 3.676 8.385 1.00 31.21 N ATOM 431 CA PRO A 30 1.955 4.495 8.794 1.00 45.40 C ATOM 432 C PRO A 30 3.288 3.978 8.224 1.00 52.34 C ATOM 433 O PRO A 30 3.473 2.773 8.033 1.00 53.33 O ATOM 434 CB PRO A 30 1.946 4.392 10.328 1.00 13.11 C ATOM 435 CG PRO A 30 1.151 3.165 10.627 1.00 63.22 C ATOM 436 CD PRO A 30 0.109 3.079 9.547 1.00 22.43 C ATOM 0 HA PRO A 30 1.875 5.516 8.420 1.00 45.40 H new ATOM 0 HB2 PRO A 30 2.958 4.313 10.724 1.00 13.11 H new ATOM 0 HB3 PRO A 30 1.495 5.275 10.780 1.00 13.11 H new ATOM 0 HG2 PRO A 30 1.786 2.279 10.630 1.00 63.22 H new ATOM 0 HG3 PRO A 30 0.689 3.229 11.612 1.00 63.22 H new ATOM 0 HD2 PRO A 30 -0.191 2.049 9.355 1.00 22.43 H new ATOM 0 HD3 PRO A 30 -0.794 3.630 9.811 1.00 22.43 H new ATOM 444 N ARG A 31 4.230 4.893 7.988 1.00 54.21 N ATOM 445 CA ARG A 31 5.512 4.542 7.359 1.00 65.41 C ATOM 446 C ARG A 31 6.416 3.726 8.308 1.00 45.21 C ATOM 447 O ARG A 31 7.526 3.329 7.938 1.00 41.41 O ATOM 448 CB ARG A 31 6.238 5.812 6.891 1.00 2.01 C ATOM 449 CG ARG A 31 7.449 5.533 6.008 1.00 25.01 C ATOM 450 CD ARG A 31 8.153 6.811 5.569 1.00 14.41 C ATOM 451 NE ARG A 31 9.250 6.523 4.652 1.00 41.12 N ATOM 452 CZ ARG A 31 10.275 7.299 4.451 1.00 23.50 C ATOM 453 NH1 ARG A 31 10.400 8.421 5.087 1.00 11.45 N ATOM 454 NH2 ARG A 31 11.182 6.939 3.606 1.00 70.43 N ATOM 0 H ARG A 31 4.133 5.881 8.221 1.00 54.21 H new ATOM 0 HA ARG A 31 5.294 3.913 6.496 1.00 65.41 H new ATOM 0 HB2 ARG A 31 5.536 6.440 6.343 1.00 2.01 H new ATOM 0 HB3 ARG A 31 6.559 6.380 7.764 1.00 2.01 H new ATOM 0 HG2 ARG A 31 8.153 4.901 6.550 1.00 25.01 H new ATOM 0 HG3 ARG A 31 7.132 4.975 5.127 1.00 25.01 H new ATOM 0 HD2 ARG A 31 7.437 7.476 5.086 1.00 14.41 H new ATOM 0 HD3 ARG A 31 8.536 7.337 6.444 1.00 14.41 H new ATOM 0 HE ARG A 31 9.211 5.648 4.129 1.00 41.12 H new ATOM 0 HH11 ARG A 31 9.688 8.709 5.758 1.00 11.45 H new ATOM 0 HH12 ARG A 31 11.210 9.016 4.916 1.00 11.45 H new ATOM 0 HH21 ARG A 31 11.090 6.055 3.105 1.00 70.43 H new ATOM 0 HH22 ARG A 31 11.990 7.538 3.439 1.00 70.43 H new ATOM 468 N SER A 32 5.941 3.481 9.531 1.00 71.13 N ATOM 469 CA SER A 32 6.655 2.610 10.477 1.00 53.15 C ATOM 470 C SER A 32 6.814 1.198 9.896 1.00 50.12 C ATOM 471 O SER A 32 7.721 0.454 10.269 1.00 31.34 O ATOM 472 CB SER A 32 5.922 2.549 11.825 1.00 13.14 C ATOM 473 OG SER A 32 4.608 2.022 11.687 1.00 32.21 O ATOM 0 H SER A 32 5.070 3.870 9.892 1.00 71.13 H new ATOM 0 HA SER A 32 7.646 3.034 10.643 1.00 53.15 H new ATOM 0 HB2 SER A 32 6.490 1.931 12.520 1.00 13.14 H new ATOM 0 HB3 SER A 32 5.870 3.549 12.256 1.00 13.14 H new ATOM 0 HG SER A 32 4.172 1.996 12.564 1.00 32.21 H new ATOM 479 N ALA A 33 5.913 0.839 8.983 1.00 55.44 N ATOM 480 CA ALA A 33 6.034 -0.396 8.202 1.00 64.10 C ATOM 481 C ALA A 33 6.772 -0.118 6.884 1.00 11.03 C ATOM 482 O ALA A 33 6.472 0.852 6.188 1.00 12.34 O ATOM 483 CB ALA A 33 4.654 -0.994 7.936 1.00 42.33 C ATOM 0 H ALA A 33 5.083 1.390 8.763 1.00 55.44 H new ATOM 0 HA ALA A 33 6.613 -1.120 8.775 1.00 64.10 H new ATOM 0 HB1 ALA A 33 4.760 -1.910 7.355 1.00 42.33 H new ATOM 0 HB2 ALA A 33 4.166 -1.220 8.884 1.00 42.33 H new ATOM 0 HB3 ALA A 33 4.049 -0.279 7.378 1.00 42.33 H new ATOM 489 N ALA A 34 7.744 -0.964 6.551 1.00 55.54 N ATOM 490 CA ALA A 34 8.590 -0.746 5.371 1.00 72.43 C ATOM 491 C ALA A 34 7.985 -1.348 4.088 1.00 11.24 C ATOM 492 O ALA A 34 7.324 -2.386 4.123 1.00 14.33 O ATOM 493 CB ALA A 34 9.981 -1.318 5.618 1.00 12.14 C ATOM 0 H ALA A 34 7.968 -1.808 7.079 1.00 55.54 H new ATOM 0 HA ALA A 34 8.656 0.331 5.214 1.00 72.43 H new ATOM 0 HB1 ALA A 34 10.604 -1.153 4.739 1.00 12.14 H new ATOM 0 HB2 ALA A 34 10.430 -0.823 6.479 1.00 12.14 H new ATOM 0 HB3 ALA A 34 9.905 -2.388 5.813 1.00 12.14 H new ATOM 499 N VAL A 35 8.233 -0.687 2.954 1.00 45.01 N ATOM 500 CA VAL A 35 7.767 -1.175 1.645 1.00 13.14 C ATOM 501 C VAL A 35 8.752 -2.185 1.033 1.00 0.41 C ATOM 502 O VAL A 35 8.453 -2.832 0.028 1.00 44.13 O ATOM 503 CB VAL A 35 7.560 -0.008 0.641 1.00 72.03 C ATOM 504 CG1 VAL A 35 6.524 0.984 1.165 1.00 64.02 C ATOM 505 CG2 VAL A 35 8.884 0.697 0.341 1.00 14.42 C ATOM 0 H VAL A 35 8.754 0.189 2.912 1.00 45.01 H new ATOM 0 HA VAL A 35 6.812 -1.669 1.825 1.00 13.14 H new ATOM 0 HB VAL A 35 7.184 -0.430 -0.291 1.00 72.03 H new ATOM 0 HG11 VAL A 35 6.397 1.792 0.444 1.00 64.02 H new ATOM 0 HG12 VAL A 35 5.572 0.473 1.310 1.00 64.02 H new ATOM 0 HG13 VAL A 35 6.863 1.396 2.116 1.00 64.02 H new ATOM 0 HG21 VAL A 35 8.712 1.510 -0.364 1.00 14.42 H new ATOM 0 HG22 VAL A 35 9.299 1.100 1.265 1.00 14.42 H new ATOM 0 HG23 VAL A 35 9.586 -0.016 -0.092 1.00 14.42 H new ATOM 515 N ILE A 36 9.923 -2.312 1.652 1.00 33.11 N ATOM 516 CA ILE A 36 10.983 -3.191 1.145 1.00 60.00 C ATOM 517 C ILE A 36 10.722 -4.674 1.476 1.00 5.11 C ATOM 518 O ILE A 36 9.789 -5.009 2.206 1.00 62.52 O ATOM 519 CB ILE A 36 12.380 -2.741 1.668 1.00 11.12 C ATOM 520 CG1 ILE A 36 12.403 -2.576 3.204 1.00 31.43 C ATOM 521 CG2 ILE A 36 12.794 -1.433 0.995 1.00 72.01 C ATOM 522 CD1 ILE A 36 12.434 -3.873 3.986 1.00 44.25 C ATOM 0 H ILE A 36 10.166 -1.816 2.510 1.00 33.11 H new ATOM 0 HA ILE A 36 10.977 -3.101 0.059 1.00 60.00 H new ATOM 0 HB ILE A 36 13.092 -3.526 1.414 1.00 11.12 H new ATOM 0 HG12 ILE A 36 13.276 -1.983 3.478 1.00 31.43 H new ATOM 0 HG13 ILE A 36 11.524 -2.007 3.507 1.00 31.43 H new ATOM 0 HG21 ILE A 36 13.772 -1.126 1.367 1.00 72.01 H new ATOM 0 HG22 ILE A 36 12.846 -1.579 -0.084 1.00 72.01 H new ATOM 0 HG23 ILE A 36 12.060 -0.659 1.222 1.00 72.01 H new ATOM 0 HD11 ILE A 36 12.449 -3.654 5.054 1.00 44.25 H new ATOM 0 HD12 ILE A 36 11.548 -4.462 3.749 1.00 44.25 H new ATOM 0 HD13 ILE A 36 13.328 -4.437 3.719 1.00 44.25 H new ATOM 534 N ASN A 37 11.565 -5.561 0.950 1.00 14.43 N ATOM 535 CA ASN A 37 11.351 -7.009 1.087 1.00 12.32 C ATOM 536 C ASN A 37 12.245 -7.638 2.164 1.00 22.32 C ATOM 537 O ASN A 37 13.452 -7.802 1.971 1.00 74.15 O ATOM 538 CB ASN A 37 11.589 -7.708 -0.256 1.00 25.15 C ATOM 539 CG ASN A 37 10.502 -7.396 -1.264 1.00 54.54 C ATOM 540 OD1 ASN A 37 9.495 -8.086 -1.330 1.00 61.20 O ATOM 541 ND2 ASN A 37 10.693 -6.361 -2.057 1.00 73.04 N ATOM 0 H ASN A 37 12.402 -5.308 0.425 1.00 14.43 H new ATOM 0 HA ASN A 37 10.316 -7.148 1.400 1.00 12.32 H new ATOM 0 HB2 ASN A 37 12.554 -7.400 -0.658 1.00 25.15 H new ATOM 0 HB3 ASN A 37 11.638 -8.786 -0.099 1.00 25.15 H new ATOM 0 HD21 ASN A 37 9.989 -6.115 -2.753 1.00 73.04 H new ATOM 0 HD22 ASN A 37 11.545 -5.806 -1.975 1.00 73.04 H new ATOM 548 N ASP A 38 11.642 -7.985 3.302 1.00 24.10 N ATOM 549 CA ASP A 38 12.328 -8.752 4.351 1.00 13.55 C ATOM 550 C ASP A 38 11.810 -10.198 4.415 1.00 50.52 C ATOM 551 O ASP A 38 11.923 -10.867 5.447 1.00 3.01 O ATOM 552 CB ASP A 38 12.160 -8.076 5.717 1.00 23.14 C ATOM 553 CG ASP A 38 12.936 -6.776 5.838 1.00 2.03 C ATOM 554 OD1 ASP A 38 14.019 -6.664 5.225 1.00 41.14 O ATOM 555 OD2 ASP A 38 12.472 -5.868 6.563 1.00 34.11 O ATOM 0 H ASP A 38 10.675 -7.747 3.524 1.00 24.10 H new ATOM 0 HA ASP A 38 13.388 -8.778 4.097 1.00 13.55 H new ATOM 0 HB2 ASP A 38 11.102 -7.878 5.890 1.00 23.14 H new ATOM 0 HB3 ASP A 38 12.488 -8.762 6.498 1.00 23.14 H new ATOM 560 N LEU A 39 11.257 -10.680 3.303 1.00 62.25 N ATOM 561 CA LEU A 39 10.757 -12.056 3.226 1.00 23.32 C ATOM 562 C LEU A 39 11.927 -13.051 3.226 1.00 5.22 C ATOM 563 O LEU A 39 12.418 -13.462 2.175 1.00 22.32 O ATOM 564 CB LEU A 39 9.874 -12.262 1.979 1.00 2.13 C ATOM 565 CG LEU A 39 8.578 -11.426 1.920 1.00 60.11 C ATOM 566 CD1 LEU A 39 7.817 -11.500 3.242 1.00 42.42 C ATOM 567 CD2 LEU A 39 8.870 -9.974 1.546 1.00 33.23 C ATOM 0 H LEU A 39 11.143 -10.142 2.444 1.00 62.25 H new ATOM 0 HA LEU A 39 10.140 -12.239 4.106 1.00 23.32 H new ATOM 0 HB2 LEU A 39 10.470 -12.034 1.095 1.00 2.13 H new ATOM 0 HB3 LEU A 39 9.605 -13.317 1.919 1.00 2.13 H new ATOM 0 HG LEU A 39 7.948 -11.853 1.140 1.00 60.11 H new ATOM 0 HD11 LEU A 39 6.908 -10.902 3.173 1.00 42.42 H new ATOM 0 HD12 LEU A 39 7.554 -12.537 3.453 1.00 42.42 H new ATOM 0 HD13 LEU A 39 8.445 -11.114 4.045 1.00 42.42 H new ATOM 0 HD21 LEU A 39 7.937 -9.412 1.513 1.00 33.23 H new ATOM 0 HD22 LEU A 39 9.533 -9.533 2.290 1.00 33.23 H new ATOM 0 HD23 LEU A 39 9.349 -9.940 0.568 1.00 33.23 H new ATOM 579 N HIS A 40 12.387 -13.401 4.423 1.00 24.42 N ATOM 580 CA HIS A 40 13.566 -14.256 4.592 1.00 31.23 C ATOM 581 C HIS A 40 13.189 -15.639 5.153 1.00 42.44 C ATOM 582 O HIS A 40 13.990 -16.575 5.117 1.00 62.43 O ATOM 583 CB HIS A 40 14.568 -13.553 5.519 1.00 3.12 C ATOM 584 CG HIS A 40 15.899 -14.236 5.624 1.00 12.34 C ATOM 585 ND1 HIS A 40 16.395 -14.750 6.803 1.00 21.40 N ATOM 586 CD2 HIS A 40 16.853 -14.462 4.691 1.00 22.40 C ATOM 587 CE1 HIS A 40 17.589 -15.259 6.593 1.00 24.11 C ATOM 588 NE2 HIS A 40 17.893 -15.097 5.322 1.00 0.33 N ATOM 0 H HIS A 40 11.959 -13.104 5.300 1.00 24.42 H new ATOM 0 HA HIS A 40 14.020 -14.419 3.615 1.00 31.23 H new ATOM 0 HB2 HIS A 40 14.723 -12.535 5.161 1.00 3.12 H new ATOM 0 HB3 HIS A 40 14.132 -13.478 6.515 1.00 3.12 H new ATOM 0 HD2 HIS A 40 16.805 -14.193 3.646 1.00 22.40 H new ATOM 0 HE1 HIS A 40 18.214 -15.730 7.337 1.00 24.11 H new ATOM 0 HE2 HIS A 40 18.762 -15.395 4.878 1.00 0.33 H new ATOM 597 N GLY A 41 11.969 -15.759 5.672 1.00 13.24 N ATOM 598 CA GLY A 41 11.501 -17.028 6.218 1.00 61.33 C ATOM 599 C GLY A 41 12.290 -17.493 7.438 1.00 53.10 C ATOM 600 O GLY A 41 12.636 -16.696 8.316 1.00 23.04 O ATOM 0 H GLY A 41 11.292 -14.998 5.725 1.00 13.24 H new ATOM 0 HA2 GLY A 41 10.450 -16.932 6.490 1.00 61.33 H new ATOM 0 HA3 GLY A 41 11.561 -17.792 5.443 1.00 61.33 H new ATOM 604 N GLU A 42 12.571 -18.792 7.492 1.00 13.41 N ATOM 605 CA GLU A 42 13.331 -19.384 8.600 1.00 2.52 C ATOM 606 C GLU A 42 14.834 -19.465 8.278 1.00 61.35 C ATOM 607 O GLU A 42 15.636 -19.902 9.107 1.00 71.11 O ATOM 608 CB GLU A 42 12.793 -20.787 8.928 1.00 33.23 C ATOM 609 CG GLU A 42 11.385 -20.805 9.529 1.00 73.15 C ATOM 610 CD GLU A 42 10.319 -20.237 8.603 1.00 64.43 C ATOM 611 OE1 GLU A 42 9.986 -20.895 7.594 1.00 60.24 O ATOM 612 OE2 GLU A 42 9.798 -19.138 8.885 1.00 32.43 O ATOM 0 H GLU A 42 12.284 -19.462 6.779 1.00 13.41 H new ATOM 0 HA GLU A 42 13.205 -18.735 9.467 1.00 2.52 H new ATOM 0 HB2 GLU A 42 12.792 -21.384 8.016 1.00 33.23 H new ATOM 0 HB3 GLU A 42 13.478 -21.271 9.625 1.00 33.23 H new ATOM 0 HG2 GLU A 42 11.122 -21.831 9.786 1.00 73.15 H new ATOM 0 HG3 GLU A 42 11.388 -20.235 10.458 1.00 73.15 H new ATOM 619 N GLY A 43 15.206 -19.040 7.074 1.00 4.44 N ATOM 620 CA GLY A 43 16.603 -19.088 6.653 1.00 32.11 C ATOM 621 C GLY A 43 16.783 -18.789 5.165 1.00 41.30 C ATOM 622 O GLY A 43 16.907 -17.629 4.776 1.00 52.43 O ATOM 0 H GLY A 43 14.565 -18.661 6.377 1.00 4.44 H new ATOM 0 HA2 GLY A 43 17.178 -18.369 7.236 1.00 32.11 H new ATOM 0 HA3 GLY A 43 17.010 -20.075 6.873 1.00 32.11 H new ATOM 626 N PRO A 44 16.814 -19.818 4.300 1.00 61.32 N ATOM 627 CA PRO A 44 16.943 -19.637 2.849 1.00 11.14 C ATOM 628 C PRO A 44 15.590 -19.328 2.176 1.00 73.51 C ATOM 629 O PRO A 44 14.712 -20.192 2.113 1.00 13.11 O ATOM 630 CB PRO A 44 17.497 -20.995 2.361 1.00 50.33 C ATOM 631 CG PRO A 44 17.567 -21.884 3.573 1.00 11.44 C ATOM 632 CD PRO A 44 16.733 -21.237 4.647 1.00 11.14 C ATOM 0 HA PRO A 44 17.583 -18.791 2.599 1.00 11.14 H new ATOM 0 HB2 PRO A 44 16.849 -21.428 1.599 1.00 50.33 H new ATOM 0 HB3 PRO A 44 18.482 -20.874 1.911 1.00 50.33 H new ATOM 0 HG2 PRO A 44 17.191 -22.881 3.342 1.00 11.44 H new ATOM 0 HG3 PRO A 44 18.598 -22.002 3.905 1.00 11.44 H new ATOM 0 HD2 PRO A 44 15.705 -21.599 4.636 1.00 11.14 H new ATOM 0 HD3 PRO A 44 17.130 -21.434 5.643 1.00 11.14 H new ATOM 640 N PRO A 45 15.402 -18.098 1.660 1.00 64.25 N ATOM 641 CA PRO A 45 14.142 -17.704 1.000 1.00 54.33 C ATOM 642 C PRO A 45 13.918 -18.439 -0.340 1.00 15.52 C ATOM 643 O PRO A 45 14.877 -18.874 -0.986 1.00 2.33 O ATOM 644 CB PRO A 45 14.322 -16.193 0.773 1.00 63.02 C ATOM 645 CG PRO A 45 15.799 -15.994 0.714 1.00 61.42 C ATOM 646 CD PRO A 45 16.390 -17.003 1.665 1.00 13.53 C ATOM 0 HA PRO A 45 13.268 -17.957 1.601 1.00 54.33 H new ATOM 0 HB2 PRO A 45 13.842 -15.871 -0.151 1.00 63.02 H new ATOM 0 HB3 PRO A 45 13.876 -15.615 1.582 1.00 63.02 H new ATOM 0 HG2 PRO A 45 16.173 -16.145 -0.298 1.00 61.42 H new ATOM 0 HG3 PRO A 45 16.068 -14.979 1.005 1.00 61.42 H new ATOM 0 HD2 PRO A 45 17.370 -17.344 1.331 1.00 13.53 H new ATOM 0 HD3 PRO A 45 16.522 -16.585 2.663 1.00 13.53 H new ATOM 654 N PRO A 46 12.648 -18.588 -0.775 1.00 15.15 N ATOM 655 CA PRO A 46 12.310 -19.287 -2.033 1.00 0.14 C ATOM 656 C PRO A 46 12.953 -18.631 -3.274 1.00 21.54 C ATOM 657 O PRO A 46 13.170 -17.418 -3.308 1.00 74.14 O ATOM 658 CB PRO A 46 10.771 -19.193 -2.100 1.00 11.31 C ATOM 659 CG PRO A 46 10.413 -18.070 -1.184 1.00 72.43 C ATOM 660 CD PRO A 46 11.443 -18.095 -0.087 1.00 13.23 C ATOM 0 HA PRO A 46 12.686 -20.310 -2.037 1.00 0.14 H new ATOM 0 HB2 PRO A 46 10.431 -18.997 -3.117 1.00 11.31 H new ATOM 0 HB3 PRO A 46 10.304 -20.125 -1.783 1.00 11.31 H new ATOM 0 HG2 PRO A 46 10.425 -17.116 -1.711 1.00 72.43 H new ATOM 0 HG3 PRO A 46 9.408 -18.199 -0.781 1.00 72.43 H new ATOM 0 HD2 PRO A 46 11.600 -17.105 0.342 1.00 13.23 H new ATOM 0 HD3 PRO A 46 11.147 -18.753 0.730 1.00 13.23 H new ATOM 668 N PRO A 47 13.253 -19.430 -4.320 1.00 10.22 N ATOM 669 CA PRO A 47 13.908 -18.931 -5.547 1.00 55.45 C ATOM 670 C PRO A 47 12.971 -18.096 -6.437 1.00 30.21 C ATOM 671 O PRO A 47 13.405 -17.496 -7.423 1.00 23.15 O ATOM 672 CB PRO A 47 14.322 -20.225 -6.260 1.00 33.45 C ATOM 673 CG PRO A 47 13.309 -21.227 -5.825 1.00 21.30 C ATOM 674 CD PRO A 47 12.981 -20.880 -4.394 1.00 54.55 C ATOM 0 HA PRO A 47 14.734 -18.257 -5.322 1.00 55.45 H new ATOM 0 HB2 PRO A 47 14.319 -20.101 -7.343 1.00 33.45 H new ATOM 0 HB3 PRO A 47 15.330 -20.530 -5.977 1.00 33.45 H new ATOM 0 HG2 PRO A 47 12.419 -21.182 -6.453 1.00 21.30 H new ATOM 0 HG3 PRO A 47 13.703 -22.241 -5.902 1.00 21.30 H new ATOM 0 HD2 PRO A 47 11.942 -21.106 -4.154 1.00 54.55 H new ATOM 0 HD3 PRO A 47 13.599 -21.441 -3.693 1.00 54.55 H new ATOM 682 N VAL A 48 11.683 -18.072 -6.093 1.00 64.34 N ATOM 683 CA VAL A 48 10.682 -17.308 -6.848 1.00 40.14 C ATOM 684 C VAL A 48 9.809 -16.459 -5.910 1.00 40.23 C ATOM 685 O VAL A 48 8.965 -16.993 -5.192 1.00 61.24 O ATOM 686 CB VAL A 48 9.760 -18.244 -7.673 1.00 33.50 C ATOM 687 CG1 VAL A 48 8.732 -17.436 -8.466 1.00 42.42 C ATOM 688 CG2 VAL A 48 10.578 -19.139 -8.602 1.00 54.42 C ATOM 0 H VAL A 48 11.304 -18.576 -5.291 1.00 64.34 H new ATOM 0 HA VAL A 48 11.231 -16.655 -7.526 1.00 40.14 H new ATOM 0 HB VAL A 48 9.223 -18.885 -6.974 1.00 33.50 H new ATOM 0 HG11 VAL A 48 8.097 -18.114 -9.036 1.00 42.42 H new ATOM 0 HG12 VAL A 48 8.117 -16.855 -7.779 1.00 42.42 H new ATOM 0 HG13 VAL A 48 9.248 -16.761 -9.149 1.00 42.42 H new ATOM 0 HG21 VAL A 48 9.907 -19.785 -9.168 1.00 54.42 H new ATOM 0 HG22 VAL A 48 11.153 -18.520 -9.291 1.00 54.42 H new ATOM 0 HG23 VAL A 48 11.258 -19.752 -8.011 1.00 54.42 H new ATOM 698 N PRO A 49 10.028 -15.129 -5.872 1.00 24.32 N ATOM 699 CA PRO A 49 9.183 -14.200 -5.125 1.00 43.13 C ATOM 700 C PRO A 49 8.113 -13.515 -6.011 1.00 62.33 C ATOM 701 O PRO A 49 8.377 -12.480 -6.627 1.00 20.20 O ATOM 702 CB PRO A 49 10.215 -13.179 -4.628 1.00 63.02 C ATOM 703 CG PRO A 49 11.277 -13.144 -5.695 1.00 42.13 C ATOM 704 CD PRO A 49 11.141 -14.415 -6.519 1.00 64.45 C ATOM 0 HA PRO A 49 8.604 -14.688 -4.340 1.00 43.13 H new ATOM 0 HB2 PRO A 49 9.763 -12.197 -4.489 1.00 63.02 H new ATOM 0 HB3 PRO A 49 10.632 -13.476 -3.666 1.00 63.02 H new ATOM 0 HG2 PRO A 49 11.157 -12.263 -6.326 1.00 42.13 H new ATOM 0 HG3 PRO A 49 12.269 -13.082 -5.247 1.00 42.13 H new ATOM 0 HD2 PRO A 49 10.922 -14.194 -7.564 1.00 64.45 H new ATOM 0 HD3 PRO A 49 12.058 -15.003 -6.503 1.00 64.45 H new ATOM 712 N PRO A 50 6.890 -14.080 -6.096 1.00 45.21 N ATOM 713 CA PRO A 50 5.821 -13.533 -6.958 1.00 12.11 C ATOM 714 C PRO A 50 5.168 -12.261 -6.386 1.00 11.32 C ATOM 715 O PRO A 50 4.486 -11.526 -7.104 1.00 70.52 O ATOM 716 CB PRO A 50 4.809 -14.683 -7.015 1.00 25.01 C ATOM 717 CG PRO A 50 4.982 -15.394 -5.715 1.00 74.04 C ATOM 718 CD PRO A 50 6.448 -15.287 -5.369 1.00 5.23 C ATOM 0 HA PRO A 50 6.203 -13.221 -7.930 1.00 12.11 H new ATOM 0 HB2 PRO A 50 3.791 -14.311 -7.132 1.00 25.01 H new ATOM 0 HB3 PRO A 50 5.006 -15.344 -7.859 1.00 25.01 H new ATOM 0 HG2 PRO A 50 4.365 -14.942 -4.939 1.00 74.04 H new ATOM 0 HG3 PRO A 50 4.677 -16.437 -5.798 1.00 74.04 H new ATOM 0 HD2 PRO A 50 6.600 -15.186 -4.294 1.00 5.23 H new ATOM 0 HD3 PRO A 50 7.000 -16.171 -5.687 1.00 5.23 H new ATOM 726 N ALA A 51 5.369 -12.008 -5.090 1.00 44.05 N ATOM 727 CA ALA A 51 4.793 -10.829 -4.436 1.00 42.20 C ATOM 728 C ALA A 51 5.695 -9.593 -4.585 1.00 14.10 C ATOM 729 O ALA A 51 5.218 -8.502 -4.897 1.00 31.04 O ATOM 730 CB ALA A 51 4.527 -11.115 -2.959 1.00 23.32 C ATOM 0 H ALA A 51 5.925 -12.602 -4.474 1.00 44.05 H new ATOM 0 HA ALA A 51 3.848 -10.609 -4.933 1.00 42.20 H new ATOM 0 HB1 ALA A 51 4.100 -10.230 -2.488 1.00 23.32 H new ATOM 0 HB2 ALA A 51 3.828 -11.947 -2.870 1.00 23.32 H new ATOM 0 HB3 ALA A 51 5.463 -11.373 -2.464 1.00 23.32 H new ATOM 736 N GLN A 52 6.998 -9.776 -4.347 1.00 65.35 N ATOM 737 CA GLN A 52 7.980 -8.675 -4.403 1.00 74.44 C ATOM 738 C GLN A 52 7.594 -7.527 -3.441 1.00 12.44 C ATOM 739 O GLN A 52 8.060 -6.388 -3.571 1.00 32.23 O ATOM 740 CB GLN A 52 8.124 -8.162 -5.851 1.00 62.31 C ATOM 741 CG GLN A 52 9.290 -7.195 -6.069 1.00 13.41 C ATOM 742 CD GLN A 52 10.658 -7.834 -5.851 1.00 63.14 C ATOM 743 OE1 GLN A 52 10.820 -8.757 -5.058 1.00 1.33 O ATOM 744 NE2 GLN A 52 11.656 -7.352 -6.563 1.00 60.15 N ATOM 0 H GLN A 52 7.404 -10.681 -4.112 1.00 65.35 H new ATOM 0 HA GLN A 52 8.945 -9.062 -4.076 1.00 74.44 H new ATOM 0 HB2 GLN A 52 8.249 -9.017 -6.515 1.00 62.31 H new ATOM 0 HB3 GLN A 52 7.198 -7.666 -6.141 1.00 62.31 H new ATOM 0 HG2 GLN A 52 9.240 -6.800 -7.084 1.00 13.41 H new ATOM 0 HG3 GLN A 52 9.181 -6.348 -5.392 1.00 13.41 H new ATOM 0 HE21 GLN A 52 11.493 -6.584 -7.215 1.00 60.15 H new ATOM 0 HE22 GLN A 52 12.591 -7.746 -6.463 1.00 60.15 H new ATOM 753 N HIS A 53 6.754 -7.847 -2.459 1.00 60.50 N ATOM 754 CA HIS A 53 6.306 -6.884 -1.451 1.00 71.21 C ATOM 755 C HIS A 53 6.058 -7.583 -0.102 1.00 14.25 C ATOM 756 O HIS A 53 5.672 -8.750 -0.065 1.00 25.44 O ATOM 757 CB HIS A 53 5.019 -6.176 -1.911 1.00 22.31 C ATOM 758 CG HIS A 53 5.185 -5.321 -3.134 1.00 1.42 C ATOM 759 ND1 HIS A 53 4.992 -5.785 -4.415 1.00 34.40 N ATOM 760 CD2 HIS A 53 5.530 -4.016 -3.263 1.00 33.20 C ATOM 761 CE1 HIS A 53 5.206 -4.812 -5.276 1.00 11.32 C ATOM 762 NE2 HIS A 53 5.533 -3.726 -4.605 1.00 73.50 N ATOM 0 H HIS A 53 6.364 -8.782 -2.338 1.00 60.50 H new ATOM 0 HA HIS A 53 7.094 -6.141 -1.325 1.00 71.21 H new ATOM 0 HB2 HIS A 53 4.256 -6.929 -2.109 1.00 22.31 H new ATOM 0 HB3 HIS A 53 4.649 -5.554 -1.095 1.00 22.31 H new ATOM 0 HD1 HIS A 53 4.724 -6.738 -4.660 1.00 34.40 H new ATOM 0 HD2 HIS A 53 5.760 -3.332 -2.459 1.00 33.20 H new ATOM 0 HE1 HIS A 53 5.127 -4.891 -6.350 1.00 11.32 H new ATOM 771 N PRO A 54 6.277 -6.878 1.027 1.00 75.13 N ATOM 772 CA PRO A 54 6.020 -7.428 2.374 1.00 40.21 C ATOM 773 C PRO A 54 4.522 -7.671 2.650 1.00 50.15 C ATOM 774 O PRO A 54 4.159 -8.536 3.445 1.00 35.40 O ATOM 775 CB PRO A 54 6.579 -6.346 3.312 1.00 53.35 C ATOM 776 CG PRO A 54 6.535 -5.088 2.509 1.00 1.44 C ATOM 777 CD PRO A 54 6.811 -5.501 1.088 1.00 4.05 C ATOM 0 HA PRO A 54 6.482 -8.407 2.505 1.00 40.21 H new ATOM 0 HB2 PRO A 54 5.979 -6.259 4.218 1.00 53.35 H new ATOM 0 HB3 PRO A 54 7.596 -6.581 3.625 1.00 53.35 H new ATOM 0 HG2 PRO A 54 5.562 -4.603 2.594 1.00 1.44 H new ATOM 0 HG3 PRO A 54 7.279 -4.373 2.860 1.00 1.44 H new ATOM 0 HD2 PRO A 54 6.314 -4.844 0.374 1.00 4.05 H new ATOM 0 HD3 PRO A 54 7.876 -5.472 0.860 1.00 4.05 H new ATOM 785 N ASN A 55 3.665 -6.895 1.984 1.00 13.40 N ATOM 786 CA ASN A 55 2.211 -6.942 2.212 1.00 25.33 C ATOM 787 C ASN A 55 1.837 -6.765 3.701 1.00 45.12 C ATOM 788 O ASN A 55 1.255 -7.655 4.321 1.00 32.11 O ATOM 789 CB ASN A 55 1.610 -8.246 1.654 1.00 44.11 C ATOM 790 CG ASN A 55 1.676 -8.306 0.138 1.00 43.21 C ATOM 791 OD1 ASN A 55 2.633 -8.799 -0.442 1.00 65.24 O ATOM 792 ND2 ASN A 55 0.651 -7.801 -0.521 1.00 0.10 N ATOM 0 H ASN A 55 3.952 -6.219 1.276 1.00 13.40 H new ATOM 0 HA ASN A 55 1.782 -6.097 1.673 1.00 25.33 H new ATOM 0 HB2 ASN A 55 2.144 -9.099 2.073 1.00 44.11 H new ATOM 0 HB3 ASN A 55 0.572 -8.332 1.974 1.00 44.11 H new ATOM 0 HD21 ASN A 55 0.643 -7.815 -1.541 1.00 0.10 H new ATOM 0 HD22 ASN A 55 -0.134 -7.396 -0.011 1.00 0.10 H new ATOM 799 N PRO A 56 2.175 -5.597 4.294 1.00 73.25 N ATOM 800 CA PRO A 56 1.782 -5.254 5.677 1.00 11.54 C ATOM 801 C PRO A 56 0.268 -5.005 5.804 1.00 51.20 C ATOM 802 O PRO A 56 -0.284 -4.974 6.903 1.00 74.11 O ATOM 803 CB PRO A 56 2.576 -3.974 5.967 1.00 72.04 C ATOM 804 CG PRO A 56 2.791 -3.360 4.626 1.00 54.32 C ATOM 805 CD PRO A 56 2.960 -4.511 3.668 1.00 34.12 C ATOM 0 HA PRO A 56 1.993 -6.061 6.378 1.00 11.54 H new ATOM 0 HB2 PRO A 56 2.024 -3.305 6.627 1.00 72.04 H new ATOM 0 HB3 PRO A 56 3.523 -4.197 6.459 1.00 72.04 H new ATOM 0 HG2 PRO A 56 1.944 -2.736 4.342 1.00 54.32 H new ATOM 0 HG3 PRO A 56 3.673 -2.719 4.626 1.00 54.32 H new ATOM 0 HD2 PRO A 56 2.585 -4.265 2.675 1.00 34.12 H new ATOM 0 HD3 PRO A 56 4.008 -4.788 3.553 1.00 34.12 H new ATOM 813 N CYS A 57 -0.389 -4.821 4.659 1.00 34.14 N ATOM 814 CA CYS A 57 -1.818 -4.479 4.614 1.00 34.41 C ATOM 815 C CYS A 57 -2.681 -5.751 4.672 1.00 24.14 C ATOM 816 O CYS A 57 -2.229 -6.825 4.281 1.00 1.34 O ATOM 817 CB CYS A 57 -2.121 -3.712 3.315 1.00 20.22 C ATOM 818 SG CYS A 57 -0.760 -2.624 2.760 1.00 41.13 S ATOM 0 H CYS A 57 0.047 -4.903 3.740 1.00 34.14 H new ATOM 0 HA CYS A 57 -2.056 -3.856 5.476 1.00 34.41 H new ATOM 0 HB2 CYS A 57 -2.344 -4.429 2.525 1.00 20.22 H new ATOM 0 HB3 CYS A 57 -3.018 -3.110 3.461 1.00 20.22 H new ATOM 823 N PRO A 58 -3.933 -5.648 5.172 1.00 4.52 N ATOM 824 CA PRO A 58 -4.839 -6.811 5.322 1.00 64.33 C ATOM 825 C PRO A 58 -4.915 -7.704 4.064 1.00 61.22 C ATOM 826 O PRO A 58 -4.813 -7.208 2.938 1.00 2.24 O ATOM 827 CB PRO A 58 -6.197 -6.153 5.595 1.00 22.22 C ATOM 828 CG PRO A 58 -5.858 -4.868 6.272 1.00 1.14 C ATOM 829 CD PRO A 58 -4.567 -4.397 5.647 1.00 53.44 C ATOM 0 HA PRO A 58 -4.496 -7.486 6.106 1.00 64.33 H new ATOM 0 HB2 PRO A 58 -6.748 -5.982 4.670 1.00 22.22 H new ATOM 0 HB3 PRO A 58 -6.823 -6.782 6.228 1.00 22.22 H new ATOM 0 HG2 PRO A 58 -6.650 -4.133 6.132 1.00 1.14 H new ATOM 0 HG3 PRO A 58 -5.742 -5.012 7.346 1.00 1.14 H new ATOM 0 HD2 PRO A 58 -4.749 -3.703 4.826 1.00 53.44 H new ATOM 0 HD3 PRO A 58 -3.938 -3.878 6.370 1.00 53.44 H new ATOM 837 N PRO A 59 -5.100 -9.036 4.242 1.00 12.22 N ATOM 838 CA PRO A 59 -5.181 -9.994 3.119 1.00 4.44 C ATOM 839 C PRO A 59 -6.164 -9.542 2.023 1.00 12.13 C ATOM 840 O PRO A 59 -7.312 -9.195 2.306 1.00 23.52 O ATOM 841 CB PRO A 59 -5.658 -11.304 3.785 1.00 34.03 C ATOM 842 CG PRO A 59 -6.066 -10.928 5.175 1.00 34.00 C ATOM 843 CD PRO A 59 -5.246 -9.719 5.537 1.00 23.14 C ATOM 0 HA PRO A 59 -4.225 -10.094 2.606 1.00 4.44 H new ATOM 0 HB2 PRO A 59 -6.493 -11.740 3.237 1.00 34.03 H new ATOM 0 HB3 PRO A 59 -4.862 -12.048 3.799 1.00 34.03 H new ATOM 0 HG2 PRO A 59 -7.132 -10.704 5.221 1.00 34.00 H new ATOM 0 HG3 PRO A 59 -5.881 -11.747 5.870 1.00 34.00 H new ATOM 0 HD2 PRO A 59 -5.750 -9.092 6.272 1.00 23.14 H new ATOM 0 HD3 PRO A 59 -4.281 -9.995 5.962 1.00 23.14 H new ATOM 851 N GLY A 60 -5.707 -9.560 0.773 1.00 42.53 N ATOM 852 CA GLY A 60 -6.503 -9.031 -0.333 1.00 14.21 C ATOM 853 C GLY A 60 -6.035 -7.649 -0.791 1.00 60.01 C ATOM 854 O GLY A 60 -6.130 -7.309 -1.973 1.00 5.24 O ATOM 0 H GLY A 60 -4.797 -9.932 0.501 1.00 42.53 H new ATOM 0 HA2 GLY A 60 -6.454 -9.723 -1.174 1.00 14.21 H new ATOM 0 HA3 GLY A 60 -7.548 -8.973 -0.028 1.00 14.21 H new ATOM 858 N TYR A 61 -5.523 -6.854 0.150 1.00 44.41 N ATOM 859 CA TYR A 61 -5.008 -5.513 -0.155 1.00 34.13 C ATOM 860 C TYR A 61 -3.515 -5.552 -0.501 1.00 63.14 C ATOM 861 O TYR A 61 -2.699 -6.109 0.235 1.00 71.24 O ATOM 862 CB TYR A 61 -5.248 -4.559 1.022 1.00 65.04 C ATOM 863 CG TYR A 61 -6.712 -4.252 1.269 1.00 52.41 C ATOM 864 CD1 TYR A 61 -7.496 -5.086 2.059 1.00 14.53 C ATOM 865 CD2 TYR A 61 -7.314 -3.132 0.702 1.00 50.42 C ATOM 866 CE1 TYR A 61 -8.831 -4.809 2.282 1.00 4.22 C ATOM 867 CE2 TYR A 61 -8.648 -2.849 0.922 1.00 23.03 C ATOM 868 CZ TYR A 61 -9.402 -3.692 1.710 1.00 13.32 C ATOM 869 OH TYR A 61 -10.731 -3.417 1.932 1.00 34.21 O ATOM 0 H TYR A 61 -5.453 -7.114 1.134 1.00 44.41 H new ATOM 0 HA TYR A 61 -5.550 -5.145 -1.026 1.00 34.13 H new ATOM 0 HB2 TYR A 61 -4.820 -4.995 1.925 1.00 65.04 H new ATOM 0 HB3 TYR A 61 -4.717 -3.626 0.836 1.00 65.04 H new ATOM 0 HD1 TYR A 61 -7.054 -5.964 2.505 1.00 14.53 H new ATOM 0 HD2 TYR A 61 -6.728 -2.473 0.079 1.00 50.42 H new ATOM 0 HE1 TYR A 61 -9.425 -5.465 2.902 1.00 4.22 H new ATOM 0 HE2 TYR A 61 -9.098 -1.972 0.479 1.00 23.03 H new ATOM 0 HH TYR A 61 -10.978 -2.595 1.460 1.00 34.21 H new ATOM 879 N GLU A 62 -3.170 -4.938 -1.621 1.00 45.45 N ATOM 880 CA GLU A 62 -1.801 -4.934 -2.129 1.00 20.44 C ATOM 881 C GLU A 62 -1.210 -3.507 -2.123 1.00 12.31 C ATOM 882 O GLU A 62 -1.906 -2.531 -2.412 1.00 60.13 O ATOM 883 CB GLU A 62 -1.804 -5.549 -3.539 1.00 65.14 C ATOM 884 CG GLU A 62 -2.766 -4.864 -4.510 1.00 4.11 C ATOM 885 CD GLU A 62 -2.994 -5.655 -5.792 1.00 30.23 C ATOM 886 OE1 GLU A 62 -2.102 -5.665 -6.664 1.00 71.23 O ATOM 887 OE2 GLU A 62 -4.082 -6.272 -5.929 1.00 43.41 O ATOM 0 H GLU A 62 -3.830 -4.426 -2.207 1.00 45.45 H new ATOM 0 HA GLU A 62 -1.162 -5.533 -1.480 1.00 20.44 H new ATOM 0 HB2 GLU A 62 -0.795 -5.501 -3.948 1.00 65.14 H new ATOM 0 HB3 GLU A 62 -2.068 -6.604 -3.464 1.00 65.14 H new ATOM 0 HG2 GLU A 62 -3.723 -4.708 -4.013 1.00 4.11 H new ATOM 0 HG3 GLU A 62 -2.375 -3.879 -4.764 1.00 4.11 H new ATOM 894 N PRO A 63 0.082 -3.361 -1.760 1.00 43.41 N ATOM 895 CA PRO A 63 0.737 -2.046 -1.692 1.00 71.11 C ATOM 896 C PRO A 63 1.005 -1.444 -3.082 1.00 0.55 C ATOM 897 O PRO A 63 1.627 -2.075 -3.941 1.00 40.33 O ATOM 898 CB PRO A 63 2.049 -2.344 -0.953 1.00 11.31 C ATOM 899 CG PRO A 63 2.333 -3.781 -1.247 1.00 22.21 C ATOM 900 CD PRO A 63 0.995 -4.459 -1.392 1.00 4.51 C ATOM 0 HA PRO A 63 0.115 -1.303 -1.193 1.00 71.11 H new ATOM 0 HB2 PRO A 63 2.856 -1.701 -1.304 1.00 11.31 H new ATOM 0 HB3 PRO A 63 1.948 -2.172 0.119 1.00 11.31 H new ATOM 0 HG2 PRO A 63 2.920 -3.882 -2.160 1.00 22.21 H new ATOM 0 HG3 PRO A 63 2.913 -4.234 -0.443 1.00 22.21 H new ATOM 0 HD2 PRO A 63 1.020 -5.233 -2.159 1.00 4.51 H new ATOM 0 HD3 PRO A 63 0.688 -4.940 -0.464 1.00 4.51 H new ATOM 908 N ASP A 64 0.545 -0.215 -3.285 1.00 32.13 N ATOM 909 CA ASP A 64 0.656 0.456 -4.585 1.00 13.21 C ATOM 910 C ASP A 64 1.981 1.233 -4.702 1.00 43.13 C ATOM 911 O ASP A 64 2.321 2.041 -3.832 1.00 32.24 O ATOM 912 CB ASP A 64 -0.544 1.392 -4.781 1.00 71.40 C ATOM 913 CG ASP A 64 -0.551 2.091 -6.134 1.00 55.00 C ATOM 914 OD1 ASP A 64 -0.304 1.423 -7.162 1.00 73.03 O ATOM 915 OD2 ASP A 64 -0.842 3.304 -6.178 1.00 44.24 O ATOM 0 H ASP A 64 0.088 0.344 -2.564 1.00 32.13 H new ATOM 0 HA ASP A 64 0.653 -0.300 -5.370 1.00 13.21 H new ATOM 0 HB2 ASP A 64 -1.464 0.818 -4.672 1.00 71.40 H new ATOM 0 HB3 ASP A 64 -0.542 2.144 -3.992 1.00 71.40 H new ATOM 920 N ASP A 65 2.729 0.984 -5.778 1.00 51.41 N ATOM 921 CA ASP A 65 4.026 1.636 -5.975 1.00 33.04 C ATOM 922 C ASP A 65 3.900 2.896 -6.846 1.00 64.13 C ATOM 923 O ASP A 65 3.634 2.809 -8.047 1.00 64.01 O ATOM 924 CB ASP A 65 5.016 0.665 -6.628 1.00 61.42 C ATOM 925 CG ASP A 65 5.171 -0.630 -5.851 1.00 3.21 C ATOM 926 OD1 ASP A 65 5.752 -0.608 -4.745 1.00 64.50 O ATOM 927 OD2 ASP A 65 4.745 -1.689 -6.360 1.00 1.32 O ATOM 0 H ASP A 65 2.462 0.340 -6.522 1.00 51.41 H new ATOM 0 HA ASP A 65 4.394 1.932 -4.993 1.00 33.04 H new ATOM 0 HB2 ASP A 65 4.681 0.438 -7.640 1.00 61.42 H new ATOM 0 HB3 ASP A 65 5.989 1.149 -6.715 1.00 61.42 H new ATOM 932 N GLN A 66 4.089 4.065 -6.237 1.00 30.42 N ATOM 933 CA GLN A 66 4.119 5.328 -6.985 1.00 42.12 C ATOM 934 C GLN A 66 5.508 5.987 -6.886 1.00 72.50 C ATOM 935 O GLN A 66 6.175 5.900 -5.849 1.00 22.11 O ATOM 936 CB GLN A 66 3.047 6.304 -6.469 1.00 55.10 C ATOM 937 CG GLN A 66 3.332 6.873 -5.081 1.00 11.32 C ATOM 938 CD GLN A 66 2.348 7.958 -4.660 1.00 42.23 C ATOM 939 OE1 GLN A 66 2.089 8.149 -3.477 1.00 43.05 O ATOM 940 NE2 GLN A 66 1.795 8.683 -5.617 1.00 63.52 N ATOM 0 H GLN A 66 4.224 4.168 -5.231 1.00 30.42 H new ATOM 0 HA GLN A 66 3.907 5.096 -8.029 1.00 42.12 H new ATOM 0 HB2 GLN A 66 2.953 7.129 -7.175 1.00 55.10 H new ATOM 0 HB3 GLN A 66 2.085 5.791 -6.448 1.00 55.10 H new ATOM 0 HG2 GLN A 66 3.304 6.064 -4.351 1.00 11.32 H new ATOM 0 HG3 GLN A 66 4.342 7.282 -5.064 1.00 11.32 H new ATOM 0 HE21 GLN A 66 2.029 8.502 -6.593 1.00 63.52 H new ATOM 0 HE22 GLN A 66 1.135 9.423 -5.379 1.00 63.52 H new ATOM 949 N ASP A 67 5.941 6.629 -7.966 1.00 41.11 N ATOM 950 CA ASP A 67 7.181 7.412 -7.958 1.00 60.52 C ATOM 951 C ASP A 67 6.876 8.916 -7.879 1.00 34.34 C ATOM 952 O ASP A 67 6.446 9.536 -8.852 1.00 61.31 O ATOM 953 CB ASP A 67 8.033 7.090 -9.197 1.00 42.31 C ATOM 954 CG ASP A 67 7.245 7.186 -10.490 1.00 22.21 C ATOM 955 OD1 ASP A 67 6.369 6.331 -10.710 1.00 64.30 O ATOM 956 OD2 ASP A 67 7.512 8.099 -11.302 1.00 43.31 O ATOM 0 H ASP A 67 5.453 6.625 -8.862 1.00 41.11 H new ATOM 0 HA ASP A 67 7.753 7.137 -7.072 1.00 60.52 H new ATOM 0 HB2 ASP A 67 8.879 7.776 -9.240 1.00 42.31 H new ATOM 0 HB3 ASP A 67 8.443 6.085 -9.100 1.00 42.31 H new ATOM 961 N SER A 68 7.071 9.491 -6.697 1.00 14.02 N ATOM 962 CA SER A 68 6.847 10.927 -6.488 1.00 33.15 C ATOM 963 C SER A 68 8.027 11.754 -7.009 1.00 23.14 C ATOM 964 O SER A 68 7.883 12.940 -7.294 1.00 4.31 O ATOM 965 CB SER A 68 6.621 11.231 -5.000 1.00 51.35 C ATOM 966 OG SER A 68 6.397 12.619 -4.782 1.00 43.31 O ATOM 0 H SER A 68 7.384 8.989 -5.866 1.00 14.02 H new ATOM 0 HA SER A 68 5.954 11.204 -7.048 1.00 33.15 H new ATOM 0 HB2 SER A 68 5.766 10.661 -4.637 1.00 51.35 H new ATOM 0 HB3 SER A 68 7.488 10.906 -4.425 1.00 51.35 H new ATOM 0 HG SER A 68 6.255 12.781 -3.826 1.00 43.31 H new ATOM 972 N CYS A 69 9.198 11.120 -7.108 1.00 13.33 N ATOM 973 CA CYS A 69 10.413 11.777 -7.622 1.00 42.41 C ATOM 974 C CYS A 69 10.825 12.986 -6.765 1.00 54.33 C ATOM 975 O CYS A 69 11.573 13.856 -7.215 1.00 41.24 O ATOM 976 CB CYS A 69 10.218 12.193 -9.086 1.00 53.33 C ATOM 977 SG CYS A 69 9.858 10.789 -10.191 1.00 34.44 S ATOM 0 H CYS A 69 9.336 10.146 -6.838 1.00 13.33 H new ATOM 0 HA CYS A 69 11.224 11.051 -7.565 1.00 42.41 H new ATOM 0 HB2 CYS A 69 9.402 12.913 -9.147 1.00 53.33 H new ATOM 0 HB3 CYS A 69 11.117 12.700 -9.435 1.00 53.33 H new ATOM 982 N VAL A 70 10.355 13.015 -5.520 1.00 30.42 N ATOM 983 CA VAL A 70 10.699 14.083 -4.575 1.00 23.32 C ATOM 984 C VAL A 70 11.578 13.541 -3.439 1.00 41.22 C ATOM 985 O VAL A 70 11.241 12.534 -2.811 1.00 63.41 O ATOM 986 CB VAL A 70 9.431 14.736 -3.965 1.00 34.32 C ATOM 987 CG1 VAL A 70 9.803 15.843 -2.976 1.00 31.33 C ATOM 988 CG2 VAL A 70 8.520 15.277 -5.065 1.00 23.52 C ATOM 0 H VAL A 70 9.730 12.306 -5.137 1.00 30.42 H new ATOM 0 HA VAL A 70 11.248 14.839 -5.135 1.00 23.32 H new ATOM 0 HB VAL A 70 8.887 13.966 -3.417 1.00 34.32 H new ATOM 0 HG11 VAL A 70 8.895 16.283 -2.564 1.00 31.33 H new ATOM 0 HG12 VAL A 70 10.402 15.423 -2.168 1.00 31.33 H new ATOM 0 HG13 VAL A 70 10.378 16.613 -3.491 1.00 31.33 H new ATOM 0 HG21 VAL A 70 7.637 15.731 -4.616 1.00 23.52 H new ATOM 0 HG22 VAL A 70 9.057 16.027 -5.646 1.00 23.52 H new ATOM 0 HG23 VAL A 70 8.215 14.460 -5.719 1.00 23.52 H new ATOM 998 N ASP A 71 12.702 14.208 -3.188 1.00 52.31 N ATOM 999 CA ASP A 71 13.616 13.820 -2.106 1.00 44.23 C ATOM 1000 C ASP A 71 12.984 14.042 -0.715 1.00 64.42 C ATOM 1001 O ASP A 71 12.734 15.211 -0.342 1.00 37.29 O ATOM 1002 CB ASP A 71 14.930 14.600 -2.221 1.00 63.25 C ATOM 1003 CG ASP A 71 15.661 14.315 -3.522 1.00 20.41 C ATOM 1004 OD1 ASP A 71 16.481 13.371 -3.553 1.00 15.31 O ATOM 1005 OD2 ASP A 71 15.427 15.039 -4.514 1.00 63.31 O ATOM 1006 OXT ASP A 71 12.745 13.042 0.001 1.00 37.29 O ATOM 0 H ASP A 71 13.006 15.024 -3.719 1.00 52.31 H new ATOM 0 HA ASP A 71 13.819 12.754 -2.210 1.00 44.23 H new ATOM 0 HB2 ASP A 71 14.723 15.668 -2.150 1.00 63.25 H new ATOM 0 HB3 ASP A 71 15.576 14.344 -1.381 1.00 63.25 H new TER 1011 ASP A 71