USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 512 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 7 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00233) USER MOD Set 1.2: A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 12 GLN : amide:sc= 0.499 K(o=0.5,f=-0.24) USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 21 GLN : amide:sc=-0.00678 K(o=-0.0068,f=-1.3) USER MOD Single : A 22 TYR OH : rot 180:sc= -0.198 USER MOD Single : A 23 MET CE :methyl 167:sc= 0 (180deg=-0.173) USER MOD Single : A 26 SER OG : rot -97:sc= 0.549 USER MOD Single : A 27 GLN : amide:sc= -6.75! C(o=-6.8!,f=-3.7!) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0635 USER MOD Single : A 32 HIS : no HD1:sc= -0.448 X(o=-0.45,f=-0.038) USER MOD Single : A 38 MET CE :methyl -162:sc= 0 (180deg=-0.253) USER MOD Single : A 39 SER OG : rot 180:sc= -0.134 USER MOD Single : A 43 ASN : amide:sc= -0.354 K(o=-0.35,f=-1.4) USER MOD Single : A 45 GLN : amide:sc= 1.43 K(o=1.4,f=-0.75) USER MOD Single : A 50 SER OG : rot 36:sc= 0.293 USER MOD Single : A 53 THR OG1 : rot -39:sc= 1.17 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00792) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 HIS : no HD1:sc= -1.33 K(o=-1.3,f=-0.52) USER MOD Single : A 64 LYS NZ :NH3+ -148:sc= 1.21 (180deg=0.842) USER MOD Single : A 68 SER OG : rot -168:sc= 1.78 USER MOD Single : A 71 GLN : amide:sc= -0.178 X(o=-0.18,f=-0.62) USER MOD ----------------------------------------------------------------- ATOM 73 N PRO A 6 -5.814 0.332 -9.546 1.00 0.00 N ATOM 74 CA PRO A 6 -4.364 0.370 -9.433 1.00 0.00 C ATOM 75 C PRO A 6 -3.744 -0.927 -9.957 1.00 0.00 C ATOM 76 O PRO A 6 -2.580 -0.944 -10.358 1.00 0.00 O ATOM 77 CB PRO A 6 -4.101 0.526 -7.934 1.00 0.00 C ATOM 78 CG PRO A 6 -5.283 -0.210 -7.299 1.00 0.00 C ATOM 79 CD PRO A 6 -6.434 0.114 -8.251 1.00 0.00 C ATOM 0 HA PRO A 6 -3.925 1.178 -10.019 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.148 0.085 -7.643 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.071 1.574 -7.636 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.103 -1.283 -7.232 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.483 0.143 -6.287 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.152 -0.705 -8.292 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.978 0.999 -7.922 1.00 0.00 H new ATOM 87 N LYS A 7 -4.523 -2.016 -9.962 1.00 0.00 N ATOM 88 CA LYS A 7 -4.038 -3.318 -10.402 1.00 0.00 C ATOM 89 C LYS A 7 -3.421 -3.225 -11.793 1.00 0.00 C ATOM 90 O LYS A 7 -2.549 -4.015 -12.131 1.00 0.00 O ATOM 91 CB LYS A 7 -5.165 -4.352 -10.331 1.00 0.00 C ATOM 92 CG LYS A 7 -6.278 -4.053 -11.339 1.00 0.00 C ATOM 93 CD LYS A 7 -7.488 -4.962 -11.098 1.00 0.00 C ATOM 94 CE LYS A 7 -7.129 -6.448 -11.157 1.00 0.00 C ATOM 95 NZ LYS A 7 -6.666 -6.854 -12.500 1.00 0.00 N1+ ATOM 0 H LYS A 7 -5.498 -2.014 -9.663 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.247 -3.650 -9.730 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.759 -5.345 -10.522 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.582 -4.367 -9.324 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.579 -3.009 -11.256 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.905 -4.197 -12.353 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.920 -4.735 -10.123 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -8.253 -4.747 -11.844 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.350 -6.662 -10.425 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.999 -7.042 -10.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.450 -7.871 -12.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.412 -6.659 -13.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.810 -6.318 -12.749 1.00 0.00 H new ATOM 109 N ASN A 8 -3.862 -2.264 -12.602 1.00 0.00 N ATOM 110 CA ASN A 8 -3.249 -1.991 -13.893 1.00 0.00 C ATOM 111 C ASN A 8 -1.750 -1.725 -13.732 1.00 0.00 C ATOM 112 O ASN A 8 -0.935 -2.430 -14.327 1.00 0.00 O ATOM 113 CB ASN A 8 -3.968 -0.806 -14.538 1.00 0.00 C ATOM 114 CG ASN A 8 -3.422 -0.496 -15.925 1.00 0.00 C ATOM 115 OD1 ASN A 8 -2.973 -1.381 -16.646 1.00 0.00 O ATOM 116 ND2 ASN A 8 -3.458 0.777 -16.310 1.00 0.00 N ATOM 0 H ASN A 8 -4.651 -1.657 -12.379 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.349 -2.860 -14.544 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -5.034 -1.023 -14.608 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.862 0.073 -13.902 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -3.105 1.042 -17.230 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -3.838 1.488 -15.685 1.00 0.00 H new ATOM 123 N ALA A 9 -1.377 -0.714 -12.936 1.00 0.00 N ATOM 124 CA ALA A 9 0.026 -0.428 -12.666 1.00 0.00 C ATOM 125 C ALA A 9 0.722 -1.662 -12.105 1.00 0.00 C ATOM 126 O ALA A 9 1.776 -2.057 -12.598 1.00 0.00 O ATOM 127 CB ALA A 9 0.168 0.751 -11.695 1.00 0.00 C ATOM 0 H ALA A 9 -2.032 -0.085 -12.471 1.00 0.00 H new ATOM 0 HA ALA A 9 0.503 -0.154 -13.607 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.225 0.944 -11.510 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.292 1.638 -12.130 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.327 0.509 -10.754 1.00 0.00 H new ATOM 133 N LEU A 10 0.129 -2.283 -11.077 1.00 0.00 N ATOM 134 CA LEU A 10 0.731 -3.455 -10.454 1.00 0.00 C ATOM 135 C LEU A 10 1.012 -4.589 -11.445 1.00 0.00 C ATOM 136 O LEU A 10 2.139 -5.074 -11.523 1.00 0.00 O ATOM 137 CB LEU A 10 -0.127 -3.957 -9.292 1.00 0.00 C ATOM 138 CG LEU A 10 -0.102 -3.086 -8.018 1.00 0.00 C ATOM 139 CD1 LEU A 10 1.201 -2.309 -7.837 1.00 0.00 C ATOM 140 CD2 LEU A 10 -1.234 -2.071 -7.991 1.00 0.00 C ATOM 0 H LEU A 10 -0.758 -1.992 -10.667 1.00 0.00 H new ATOM 0 HA LEU A 10 1.698 -3.132 -10.069 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.159 -4.038 -9.634 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.202 -4.962 -9.029 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.211 -3.806 -7.207 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.149 -1.719 -6.922 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.035 -3.008 -7.771 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.350 -1.645 -8.689 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.173 -1.483 -7.075 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.150 -1.410 -8.853 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.191 -2.592 -8.025 1.00 0.00 H new ATOM 152 N MET A 11 0.004 -5.027 -12.209 1.00 0.00 N ATOM 153 CA MET A 11 0.191 -6.084 -13.192 1.00 0.00 C ATOM 154 C MET A 11 1.302 -5.720 -14.167 1.00 0.00 C ATOM 155 O MET A 11 2.202 -6.519 -14.413 1.00 0.00 O ATOM 156 CB MET A 11 -1.106 -6.337 -13.968 1.00 0.00 C ATOM 157 CG MET A 11 -2.186 -6.904 -13.056 1.00 0.00 C ATOM 158 SD MET A 11 -1.749 -8.444 -12.228 1.00 0.00 S ATOM 159 CE MET A 11 -3.047 -8.376 -10.975 1.00 0.00 C ATOM 0 H MET A 11 -0.947 -4.661 -12.160 1.00 0.00 H new ATOM 0 HA MET A 11 0.469 -6.992 -12.657 1.00 0.00 H new ATOM 0 HB2 MET A 11 -1.454 -5.406 -14.415 1.00 0.00 H new ATOM 0 HB3 MET A 11 -0.915 -7.031 -14.786 1.00 0.00 H new ATOM 0 HG2 MET A 11 -2.430 -6.158 -12.299 1.00 0.00 H new ATOM 0 HG3 MET A 11 -3.089 -7.068 -13.645 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.974 -9.250 -10.328 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.929 -7.472 -10.378 1.00 0.00 H new ATOM 0 HE3 MET A 11 -4.022 -8.365 -11.462 1.00 0.00 H new ATOM 169 N GLN A 12 1.229 -4.507 -14.717 1.00 0.00 N ATOM 170 CA GLN A 12 2.199 -4.033 -15.678 1.00 0.00 C ATOM 171 C GLN A 12 3.612 -4.115 -15.106 1.00 0.00 C ATOM 172 O GLN A 12 4.543 -4.526 -15.792 1.00 0.00 O ATOM 173 CB GLN A 12 1.804 -2.619 -16.094 1.00 0.00 C ATOM 174 CG GLN A 12 2.710 -2.115 -17.207 1.00 0.00 C ATOM 175 CD GLN A 12 2.599 -2.970 -18.463 1.00 0.00 C ATOM 176 OE1 GLN A 12 1.723 -2.753 -19.295 1.00 0.00 O ATOM 177 NE2 GLN A 12 3.485 -3.952 -18.610 1.00 0.00 N ATOM 0 H GLN A 12 0.493 -3.834 -14.503 1.00 0.00 H new ATOM 0 HA GLN A 12 2.204 -4.664 -16.567 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.767 -2.609 -16.430 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.867 -1.951 -15.235 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.451 -1.084 -17.446 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.743 -2.112 -16.860 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.200 -4.104 -17.899 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.449 -4.552 -19.434 1.00 0.00 H new ATOM 186 N LEU A 13 3.774 -3.717 -13.842 1.00 0.00 N ATOM 187 CA LEU A 13 5.030 -3.832 -13.124 1.00 0.00 C ATOM 188 C LEU A 13 5.542 -5.270 -13.121 1.00 0.00 C ATOM 189 O LEU A 13 6.669 -5.535 -13.536 1.00 0.00 O ATOM 190 CB LEU A 13 4.833 -3.316 -11.696 1.00 0.00 C ATOM 191 CG LEU A 13 6.108 -3.506 -10.883 1.00 0.00 C ATOM 192 CD1 LEU A 13 7.227 -2.676 -11.495 1.00 0.00 C ATOM 193 CD2 LEU A 13 5.863 -3.078 -9.439 1.00 0.00 C ATOM 0 H LEU A 13 3.024 -3.302 -13.289 1.00 0.00 H new ATOM 0 HA LEU A 13 5.785 -3.229 -13.628 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.562 -2.261 -11.718 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.008 -3.847 -11.221 1.00 0.00 H new ATOM 0 HG LEU A 13 6.397 -4.557 -10.895 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.140 -2.811 -10.914 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.399 -2.998 -12.522 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.945 -1.623 -11.488 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.776 -3.215 -8.859 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.572 -2.028 -9.415 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.066 -3.685 -9.010 1.00 0.00 H new ATOM 205 N ASN A 14 4.705 -6.200 -12.649 1.00 0.00 N ATOM 206 CA ASN A 14 5.079 -7.600 -12.551 1.00 0.00 C ATOM 207 C ASN A 14 5.533 -8.103 -13.913 1.00 0.00 C ATOM 208 O ASN A 14 6.524 -8.824 -14.014 1.00 0.00 O ATOM 209 CB ASN A 14 3.897 -8.420 -12.031 1.00 0.00 C ATOM 210 CG ASN A 14 3.486 -8.041 -10.613 1.00 0.00 C ATOM 211 OD1 ASN A 14 4.229 -7.387 -9.886 1.00 0.00 O ATOM 212 ND2 ASN A 14 2.288 -8.458 -10.214 1.00 0.00 N ATOM 0 H ASN A 14 3.758 -5.998 -12.328 1.00 0.00 H new ATOM 0 HA ASN A 14 5.905 -7.710 -11.848 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.046 -8.284 -12.698 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.157 -9.478 -12.057 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.958 -8.237 -9.275 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.699 -8.999 -10.847 1.00 0.00 H new ATOM 219 N GLU A 15 4.797 -7.709 -14.953 1.00 0.00 N ATOM 220 CA GLU A 15 5.106 -8.042 -16.333 1.00 0.00 C ATOM 221 C GLU A 15 6.519 -7.615 -16.727 1.00 0.00 C ATOM 222 O GLU A 15 7.332 -8.459 -17.105 1.00 0.00 O ATOM 223 CB GLU A 15 4.059 -7.388 -17.233 1.00 0.00 C ATOM 224 CG GLU A 15 4.209 -7.841 -18.687 1.00 0.00 C ATOM 225 CD GLU A 15 3.162 -7.169 -19.572 1.00 0.00 C ATOM 226 OE1 GLU A 15 1.988 -7.588 -19.490 1.00 0.00 O1- ATOM 227 OE2 GLU A 15 3.543 -6.243 -20.326 1.00 0.00 O ATOM 0 H GLU A 15 3.956 -7.140 -14.852 1.00 0.00 H new ATOM 0 HA GLU A 15 5.075 -9.125 -16.452 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.061 -7.639 -16.874 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.155 -6.304 -17.177 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.208 -7.597 -19.048 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.103 -8.924 -18.748 1.00 0.00 H new ATOM 296 N LEU A 20 13.740 -7.152 -8.963 1.00 0.00 N ATOM 297 CA LEU A 20 14.059 -5.792 -8.539 1.00 0.00 C ATOM 298 C LEU A 20 14.006 -5.622 -7.025 1.00 0.00 C ATOM 299 O LEU A 20 13.810 -6.597 -6.299 1.00 0.00 O ATOM 300 CB LEU A 20 13.103 -4.827 -9.241 1.00 0.00 C ATOM 301 CG LEU A 20 11.647 -4.815 -8.762 1.00 0.00 C ATOM 302 CD1 LEU A 20 11.048 -6.188 -8.464 1.00 0.00 C ATOM 303 CD2 LEU A 20 11.524 -3.950 -7.522 1.00 0.00 C ATOM 0 HA LEU A 20 15.088 -5.571 -8.824 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.502 -3.818 -9.135 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.107 -5.061 -10.306 1.00 0.00 H new ATOM 0 HG LEU A 20 11.077 -4.412 -9.599 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.016 -6.071 -8.133 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.072 -6.799 -9.366 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.628 -6.676 -7.680 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.488 -3.944 -7.184 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.160 -4.352 -6.733 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.836 -2.932 -7.756 1.00 0.00 H new ATOM 315 N GLN A 21 14.178 -4.385 -6.542 1.00 0.00 N ATOM 316 CA GLN A 21 14.118 -4.114 -5.113 1.00 0.00 C ATOM 317 C GLN A 21 13.247 -2.898 -4.777 1.00 0.00 C ATOM 318 O GLN A 21 13.345 -1.864 -5.432 1.00 0.00 O ATOM 319 CB GLN A 21 15.538 -3.903 -4.584 1.00 0.00 C ATOM 320 CG GLN A 21 16.501 -4.959 -5.131 1.00 0.00 C ATOM 321 CD GLN A 21 17.832 -4.992 -4.385 1.00 0.00 C ATOM 322 OE1 GLN A 21 17.982 -4.414 -3.313 1.00 0.00 O ATOM 323 NE2 GLN A 21 18.821 -5.678 -4.957 1.00 0.00 N ATOM 0 H GLN A 21 14.358 -3.565 -7.121 1.00 0.00 H new ATOM 0 HA GLN A 21 13.654 -4.975 -4.631 1.00 0.00 H new ATOM 0 HB2 GLN A 21 15.888 -2.909 -4.864 1.00 0.00 H new ATOM 0 HB3 GLN A 21 15.532 -3.944 -3.495 1.00 0.00 H new ATOM 0 HG2 GLN A 21 16.030 -5.940 -5.068 1.00 0.00 H new ATOM 0 HG3 GLN A 21 16.687 -4.762 -6.187 1.00 0.00 H new ATOM 0 HE21 GLN A 21 18.666 -6.148 -5.849 1.00 0.00 H new ATOM 0 HE22 GLN A 21 19.733 -5.733 -4.503 1.00 0.00 H new ATOM 332 N TYR A 22 12.393 -3.020 -3.752 1.00 0.00 N ATOM 333 CA TYR A 22 11.634 -1.900 -3.206 1.00 0.00 C ATOM 334 C TYR A 22 12.232 -1.530 -1.856 1.00 0.00 C ATOM 335 O TYR A 22 12.529 -2.402 -1.036 1.00 0.00 O ATOM 336 CB TYR A 22 10.147 -2.244 -3.031 1.00 0.00 C ATOM 337 CG TYR A 22 9.271 -1.800 -4.184 1.00 0.00 C ATOM 338 CD1 TYR A 22 9.311 -2.531 -5.377 1.00 0.00 C ATOM 339 CD2 TYR A 22 8.429 -0.676 -4.075 1.00 0.00 C ATOM 340 CE1 TYR A 22 8.553 -2.125 -6.482 1.00 0.00 C ATOM 341 CE2 TYR A 22 7.704 -0.243 -5.194 1.00 0.00 C ATOM 342 CZ TYR A 22 7.765 -0.962 -6.402 1.00 0.00 C ATOM 343 OH TYR A 22 7.065 -0.539 -7.491 1.00 0.00 O ATOM 0 H TYR A 22 12.212 -3.906 -3.280 1.00 0.00 H new ATOM 0 HA TYR A 22 11.695 -1.065 -3.905 1.00 0.00 H new ATOM 0 HB2 TYR A 22 10.047 -3.322 -2.906 1.00 0.00 H new ATOM 0 HB3 TYR A 22 9.783 -1.782 -2.113 1.00 0.00 H new ATOM 0 HD1 TYR A 22 9.930 -3.413 -5.446 1.00 0.00 H new ATOM 0 HD2 TYR A 22 8.343 -0.151 -3.135 1.00 0.00 H new ATOM 0 HE1 TYR A 22 8.573 -2.703 -7.394 1.00 0.00 H new ATOM 0 HE2 TYR A 22 7.096 0.647 -5.129 1.00 0.00 H new ATOM 0 HH TYR A 22 6.572 0.278 -7.266 1.00 0.00 H new ATOM 353 N MET A 23 12.409 -0.229 -1.634 1.00 0.00 N ATOM 354 CA MET A 23 12.955 0.311 -0.394 1.00 0.00 C ATOM 355 C MET A 23 12.121 1.505 0.062 1.00 0.00 C ATOM 356 O MET A 23 11.683 2.316 -0.754 1.00 0.00 O ATOM 357 CB MET A 23 14.442 0.638 -0.568 1.00 0.00 C ATOM 358 CG MET A 23 14.686 1.705 -1.634 1.00 0.00 C ATOM 359 SD MET A 23 16.428 1.943 -2.065 1.00 0.00 S ATOM 360 CE MET A 23 16.677 0.441 -3.048 1.00 0.00 C ATOM 0 H MET A 23 12.174 0.488 -2.320 1.00 0.00 H new ATOM 0 HA MET A 23 12.896 -0.435 0.399 1.00 0.00 H new ATOM 0 HB2 MET A 23 14.849 0.980 0.384 1.00 0.00 H new ATOM 0 HB3 MET A 23 14.981 -0.270 -0.838 1.00 0.00 H new ATOM 0 HG2 MET A 23 14.135 1.435 -2.535 1.00 0.00 H new ATOM 0 HG3 MET A 23 14.278 2.653 -1.283 1.00 0.00 H new ATOM 0 HE1 MET A 23 17.618 0.515 -3.594 1.00 0.00 H new ATOM 0 HE2 MET A 23 16.708 -0.425 -2.387 1.00 0.00 H new ATOM 0 HE3 MET A 23 15.855 0.329 -3.755 1.00 0.00 H new ATOM 370 N LEU A 24 11.901 1.618 1.374 1.00 0.00 N ATOM 371 CA LEU A 24 10.989 2.604 1.935 1.00 0.00 C ATOM 372 C LEU A 24 11.791 3.743 2.552 1.00 0.00 C ATOM 373 O LEU A 24 12.702 3.535 3.352 1.00 0.00 O ATOM 374 CB LEU A 24 10.084 1.901 2.955 1.00 0.00 C ATOM 375 CG LEU A 24 9.033 2.785 3.650 1.00 0.00 C ATOM 376 CD1 LEU A 24 9.626 3.583 4.805 1.00 0.00 C ATOM 377 CD2 LEU A 24 8.289 3.727 2.704 1.00 0.00 C ATOM 0 H LEU A 24 12.352 1.027 2.072 1.00 0.00 H new ATOM 0 HA LEU A 24 10.355 3.041 1.164 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.566 1.085 2.450 1.00 0.00 H new ATOM 0 HB3 LEU A 24 10.715 1.452 3.721 1.00 0.00 H new ATOM 0 HG LEU A 24 8.301 2.078 4.041 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.847 4.192 5.264 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.037 2.898 5.547 1.00 0.00 H new ATOM 0 HD13 LEU A 24 10.419 4.231 4.431 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.567 4.315 3.270 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.002 4.395 2.221 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.767 3.143 1.946 1.00 0.00 H new ATOM 389 N LEU A 25 11.409 4.952 2.147 1.00 0.00 N ATOM 390 CA LEU A 25 11.889 6.228 2.635 1.00 0.00 C ATOM 391 C LEU A 25 10.663 6.946 3.187 1.00 0.00 C ATOM 392 O LEU A 25 9.569 6.400 3.110 1.00 0.00 O ATOM 393 CB LEU A 25 12.532 7.019 1.488 1.00 0.00 C ATOM 394 CG LEU A 25 13.641 6.239 0.772 1.00 0.00 C ATOM 395 CD1 LEU A 25 14.165 7.072 -0.394 1.00 0.00 C ATOM 396 CD2 LEU A 25 14.800 5.940 1.721 1.00 0.00 C ATOM 0 H LEU A 25 10.706 5.066 1.417 1.00 0.00 H new ATOM 0 HA LEU A 25 12.653 6.116 3.405 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.763 7.292 0.766 1.00 0.00 H new ATOM 0 HB3 LEU A 25 12.944 7.948 1.881 1.00 0.00 H new ATOM 0 HG LEU A 25 13.225 5.296 0.416 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.954 6.523 -0.908 1.00 0.00 H new ATOM 0 HD12 LEU A 25 13.352 7.275 -1.091 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.564 8.014 -0.018 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.573 5.386 1.188 1.00 0.00 H new ATOM 0 HD22 LEU A 25 15.216 6.876 2.094 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.439 5.344 2.559 1.00 0.00 H new ATOM 408 N SER A 26 10.849 8.152 3.727 1.00 0.00 N ATOM 409 CA SER A 26 9.936 8.911 4.578 1.00 0.00 C ATOM 410 C SER A 26 8.785 8.208 5.279 1.00 0.00 C ATOM 411 O SER A 26 8.313 7.118 4.982 1.00 0.00 O ATOM 412 CB SER A 26 9.283 10.032 3.801 1.00 0.00 C ATOM 413 OG SER A 26 8.829 11.048 4.670 1.00 0.00 O ATOM 0 H SER A 26 11.716 8.664 3.565 1.00 0.00 H new ATOM 0 HA SER A 26 10.632 9.208 5.362 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.995 10.449 3.088 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.446 9.640 3.224 1.00 0.00 H new ATOM 0 HG SER A 26 7.875 10.920 4.853 1.00 0.00 H new ATOM 419 N GLN A 27 8.328 8.940 6.281 1.00 0.00 N ATOM 420 CA GLN A 27 7.398 8.511 7.276 1.00 0.00 C ATOM 421 C GLN A 27 7.341 9.611 8.337 1.00 0.00 C ATOM 422 O GLN A 27 7.893 9.475 9.427 1.00 0.00 O ATOM 423 CB GLN A 27 7.764 7.121 7.791 1.00 0.00 C ATOM 424 CG GLN A 27 7.147 6.789 9.151 1.00 0.00 C ATOM 425 CD GLN A 27 5.770 7.415 9.372 1.00 0.00 C ATOM 426 OE1 GLN A 27 5.471 7.900 10.461 1.00 0.00 O ATOM 427 NE2 GLN A 27 4.920 7.415 8.350 1.00 0.00 N ATOM 0 H GLN A 27 8.623 9.907 6.417 1.00 0.00 H new ATOM 0 HA GLN A 27 6.390 8.382 6.881 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.441 6.377 7.063 1.00 0.00 H new ATOM 0 HB3 GLN A 27 8.849 7.044 7.865 1.00 0.00 H new ATOM 0 HG2 GLN A 27 7.064 5.706 9.247 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.821 7.128 9.938 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.196 7.005 7.457 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.992 7.825 8.458 1.00 0.00 H new ATOM 436 N THR A 28 6.671 10.712 8.015 1.00 0.00 N ATOM 437 CA THR A 28 6.597 11.844 8.924 1.00 0.00 C ATOM 438 C THR A 28 5.459 12.772 8.518 1.00 0.00 C ATOM 439 O THR A 28 4.988 12.729 7.383 1.00 0.00 O ATOM 440 CB THR A 28 7.941 12.583 8.933 1.00 0.00 C ATOM 441 OG1 THR A 28 7.861 13.742 9.735 1.00 0.00 O ATOM 442 CG2 THR A 28 8.363 12.989 7.522 1.00 0.00 C ATOM 0 H THR A 28 6.174 10.842 7.134 1.00 0.00 H new ATOM 0 HA THR A 28 6.392 11.488 9.934 1.00 0.00 H new ATOM 0 HB THR A 28 8.684 11.898 9.342 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.726 14.202 9.732 1.00 0.00 H new ATOM 0 HG21 THR A 28 9.319 13.510 7.564 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.462 12.098 6.902 1.00 0.00 H new ATOM 0 HG23 THR A 28 7.609 13.648 7.092 1.00 0.00 H new ATOM 450 N GLY A 29 5.022 13.610 9.458 1.00 0.00 N ATOM 451 CA GLY A 29 3.889 14.496 9.259 1.00 0.00 C ATOM 452 C GLY A 29 2.937 14.361 10.440 1.00 0.00 C ATOM 453 O GLY A 29 3.298 13.803 11.478 1.00 0.00 O ATOM 0 H GLY A 29 5.450 13.689 10.381 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.230 15.527 9.167 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.375 14.246 8.331 1.00 0.00 H new ATOM 457 N PRO A 30 1.712 14.877 10.287 1.00 0.00 N ATOM 458 CA PRO A 30 0.646 14.718 11.257 1.00 0.00 C ATOM 459 C PRO A 30 0.408 13.249 11.590 1.00 0.00 C ATOM 460 O PRO A 30 0.774 12.362 10.816 1.00 0.00 O ATOM 461 CB PRO A 30 -0.597 15.322 10.607 1.00 0.00 C ATOM 462 CG PRO A 30 -0.026 16.299 9.577 1.00 0.00 C ATOM 463 CD PRO A 30 1.285 15.644 9.138 1.00 0.00 C ATOM 0 HA PRO A 30 0.898 15.209 12.197 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.214 14.558 10.135 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.224 15.832 11.338 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.706 16.436 8.736 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.145 17.284 10.012 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.137 15.005 8.268 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.029 16.392 8.862 1.00 0.00 H new ATOM 471 N VAL A 31 -0.210 12.986 12.744 1.00 0.00 N ATOM 472 CA VAL A 31 -0.481 11.626 13.195 1.00 0.00 C ATOM 473 C VAL A 31 -1.519 10.944 12.306 1.00 0.00 C ATOM 474 O VAL A 31 -1.733 9.743 12.422 1.00 0.00 O ATOM 475 CB VAL A 31 -0.923 11.660 14.665 1.00 0.00 C ATOM 476 CG1 VAL A 31 -1.053 10.250 15.237 1.00 0.00 C ATOM 477 CG2 VAL A 31 0.121 12.402 15.497 1.00 0.00 C ATOM 0 H VAL A 31 -0.534 13.709 13.387 1.00 0.00 H new ATOM 0 HA VAL A 31 0.431 11.033 13.118 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.890 12.161 14.707 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.367 10.308 16.279 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.794 9.692 14.665 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -0.090 9.742 15.176 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.194 12.425 16.540 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.080 11.889 15.419 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.224 13.422 15.126 1.00 0.00 H new ATOM 487 N HIS A 32 -2.171 11.703 11.418 1.00 0.00 N ATOM 488 CA HIS A 32 -3.218 11.168 10.561 1.00 0.00 C ATOM 489 C HIS A 32 -3.003 11.530 9.093 1.00 0.00 C ATOM 490 O HIS A 32 -3.837 11.200 8.251 1.00 0.00 O ATOM 491 CB HIS A 32 -4.578 11.619 11.100 1.00 0.00 C ATOM 492 CG HIS A 32 -4.750 13.114 11.164 1.00 0.00 C ATOM 493 ND1 HIS A 32 -4.859 13.858 12.341 1.00 0.00 N ATOM 494 CD2 HIS A 32 -4.827 13.952 10.091 1.00 0.00 C ATOM 495 CE1 HIS A 32 -4.993 15.133 11.945 1.00 0.00 C ATOM 496 NE2 HIS A 32 -4.975 15.221 10.602 1.00 0.00 N ATOM 0 H HIS A 32 -1.985 12.696 11.279 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.184 10.079 10.585 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.363 11.201 10.470 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.716 11.205 12.099 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -4.781 13.675 9.048 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.101 15.975 12.613 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -5.057 16.080 10.057 1.00 0.00 H new ATOM 504 N ALA A 33 -1.895 12.208 8.778 1.00 0.00 N ATOM 505 CA ALA A 33 -1.476 12.424 7.402 1.00 0.00 C ATOM 506 C ALA A 33 0.026 12.164 7.285 1.00 0.00 C ATOM 507 O ALA A 33 0.806 13.093 7.085 1.00 0.00 O ATOM 508 CB ALA A 33 -1.857 13.838 6.971 1.00 0.00 C ATOM 0 H ALA A 33 -1.270 12.619 9.471 1.00 0.00 H new ATOM 0 HA ALA A 33 -1.984 11.730 6.732 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.543 14.001 5.940 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -2.937 13.963 7.046 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.363 14.562 7.619 1.00 0.00 H new ATOM 514 N PRO A 34 0.440 10.899 7.406 1.00 0.00 N ATOM 515 CA PRO A 34 1.829 10.486 7.341 1.00 0.00 C ATOM 516 C PRO A 34 2.332 10.486 5.903 1.00 0.00 C ATOM 517 O PRO A 34 1.630 10.004 5.016 1.00 0.00 O ATOM 518 CB PRO A 34 1.840 9.073 7.913 1.00 0.00 C ATOM 519 CG PRO A 34 0.474 8.523 7.509 1.00 0.00 C ATOM 520 CD PRO A 34 -0.426 9.752 7.626 1.00 0.00 C ATOM 0 HA PRO A 34 2.482 11.162 7.893 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.653 8.477 7.498 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.968 9.078 8.995 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.482 8.121 6.496 1.00 0.00 H new ATOM 0 HG3 PRO A 34 0.149 7.718 8.169 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.228 9.721 6.889 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.897 9.800 8.608 1.00 0.00 H new ATOM 528 N LEU A 35 3.537 11.011 5.661 1.00 0.00 N ATOM 529 CA LEU A 35 4.114 10.940 4.329 1.00 0.00 C ATOM 530 C LEU A 35 5.193 9.869 4.252 1.00 0.00 C ATOM 531 O LEU A 35 6.184 9.893 4.986 1.00 0.00 O ATOM 532 CB LEU A 35 4.692 12.305 3.924 1.00 0.00 C ATOM 533 CG LEU A 35 5.192 12.398 2.479 1.00 0.00 C ATOM 534 CD1 LEU A 35 6.570 11.775 2.288 1.00 0.00 C ATOM 535 CD2 LEU A 35 4.199 11.766 1.509 1.00 0.00 C ATOM 0 H LEU A 35 4.116 11.479 6.358 1.00 0.00 H new ATOM 0 HA LEU A 35 3.319 10.670 3.633 1.00 0.00 H new ATOM 0 HB2 LEU A 35 3.926 13.066 4.076 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.518 12.545 4.594 1.00 0.00 H new ATOM 0 HG LEU A 35 5.280 13.462 2.260 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.871 11.871 1.245 1.00 0.00 H new ATOM 0 HD12 LEU A 35 7.292 12.288 2.923 1.00 0.00 H new ATOM 0 HD13 LEU A 35 6.533 10.720 2.559 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.582 11.848 0.492 1.00 0.00 H new ATOM 0 HD22 LEU A 35 4.062 10.715 1.762 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.242 12.283 1.579 1.00 0.00 H new ATOM 547 N PHE A 36 4.945 8.937 3.330 1.00 0.00 N ATOM 548 CA PHE A 36 5.791 7.802 3.007 1.00 0.00 C ATOM 549 C PHE A 36 6.258 7.952 1.567 1.00 0.00 C ATOM 550 O PHE A 36 5.461 8.289 0.691 1.00 0.00 O ATOM 551 CB PHE A 36 5.004 6.498 3.106 1.00 0.00 C ATOM 552 CG PHE A 36 4.709 5.973 4.489 1.00 0.00 C ATOM 553 CD1 PHE A 36 3.609 6.472 5.198 1.00 0.00 C ATOM 554 CD2 PHE A 36 5.528 4.985 5.052 1.00 0.00 C ATOM 555 CE1 PHE A 36 3.312 5.954 6.468 1.00 0.00 C ATOM 556 CE2 PHE A 36 5.235 4.475 6.325 1.00 0.00 C ATOM 557 CZ PHE A 36 4.120 4.951 7.029 1.00 0.00 C ATOM 0 H PHE A 36 4.099 8.962 2.760 1.00 0.00 H new ATOM 0 HA PHE A 36 6.628 7.775 3.704 1.00 0.00 H new ATOM 0 HB2 PHE A 36 4.055 6.636 2.588 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.554 5.729 2.563 1.00 0.00 H new ATOM 0 HD1 PHE A 36 2.994 7.250 4.770 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.384 4.617 4.506 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.460 6.328 7.016 1.00 0.00 H new ATOM 0 HE2 PHE A 36 5.867 3.717 6.762 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.882 4.547 8.002 1.00 0.00 H new ATOM 567 N VAL A 37 7.545 7.705 1.315 1.00 0.00 N ATOM 568 CA VAL A 37 8.052 7.721 -0.045 1.00 0.00 C ATOM 569 C VAL A 37 8.776 6.416 -0.308 1.00 0.00 C ATOM 570 O VAL A 37 9.783 6.109 0.312 1.00 0.00 O ATOM 571 CB VAL A 37 8.933 8.946 -0.325 1.00 0.00 C ATOM 572 CG1 VAL A 37 8.056 10.160 -0.581 1.00 0.00 C ATOM 573 CG2 VAL A 37 9.804 9.380 0.828 1.00 0.00 C ATOM 0 H VAL A 37 8.242 7.495 2.029 1.00 0.00 H new ATOM 0 HA VAL A 37 7.215 7.809 -0.737 1.00 0.00 H new ATOM 0 HB VAL A 37 9.553 8.634 -1.166 1.00 0.00 H new ATOM 0 HG11 VAL A 37 8.685 11.028 -0.779 1.00 0.00 H new ATOM 0 HG12 VAL A 37 7.416 9.971 -1.443 1.00 0.00 H new ATOM 0 HG13 VAL A 37 7.437 10.353 0.295 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.389 10.252 0.534 1.00 0.00 H new ATOM 0 HG22 VAL A 37 9.177 9.635 1.682 1.00 0.00 H new ATOM 0 HG23 VAL A 37 10.477 8.567 1.102 1.00 0.00 H new ATOM 583 N MET A 38 8.248 5.637 -1.247 1.00 0.00 N ATOM 584 CA MET A 38 8.812 4.337 -1.559 1.00 0.00 C ATOM 585 C MET A 38 9.562 4.472 -2.867 1.00 0.00 C ATOM 586 O MET A 38 9.053 5.078 -3.808 1.00 0.00 O ATOM 587 CB MET A 38 7.712 3.287 -1.683 1.00 0.00 C ATOM 588 CG MET A 38 7.131 3.067 -0.294 1.00 0.00 C ATOM 589 SD MET A 38 6.030 1.642 -0.112 1.00 0.00 S ATOM 590 CE MET A 38 7.250 0.444 0.479 1.00 0.00 C ATOM 0 H MET A 38 7.430 5.887 -1.803 1.00 0.00 H new ATOM 0 HA MET A 38 9.482 4.013 -0.762 1.00 0.00 H new ATOM 0 HB2 MET A 38 6.938 3.622 -2.374 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.114 2.356 -2.082 1.00 0.00 H new ATOM 0 HG2 MET A 38 7.956 2.956 0.410 1.00 0.00 H new ATOM 0 HG3 MET A 38 6.583 3.964 -0.005 1.00 0.00 H new ATOM 0 HE1 MET A 38 6.860 -0.566 0.351 1.00 0.00 H new ATOM 0 HE2 MET A 38 8.172 0.552 -0.092 1.00 0.00 H new ATOM 0 HE3 MET A 38 7.454 0.623 1.535 1.00 0.00 H new ATOM 600 N SER A 39 10.767 3.911 -2.927 1.00 0.00 N ATOM 601 CA SER A 39 11.574 4.008 -4.115 1.00 0.00 C ATOM 602 C SER A 39 11.919 2.610 -4.604 1.00 0.00 C ATOM 603 O SER A 39 12.289 1.732 -3.828 1.00 0.00 O ATOM 604 CB SER A 39 12.782 4.905 -3.850 1.00 0.00 C ATOM 605 OG SER A 39 13.757 4.236 -3.084 1.00 0.00 O ATOM 0 H SER A 39 11.195 3.388 -2.163 1.00 0.00 H new ATOM 0 HA SER A 39 11.026 4.487 -4.927 1.00 0.00 H new ATOM 0 HB2 SER A 39 13.216 5.223 -4.798 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.461 5.806 -3.328 1.00 0.00 H new ATOM 0 HG SER A 39 14.519 4.833 -2.931 1.00 0.00 H new ATOM 611 N VAL A 40 11.791 2.412 -5.916 1.00 0.00 N ATOM 612 CA VAL A 40 12.012 1.114 -6.537 1.00 0.00 C ATOM 613 C VAL A 40 13.273 1.146 -7.386 1.00 0.00 C ATOM 614 O VAL A 40 13.491 2.092 -8.137 1.00 0.00 O ATOM 615 CB VAL A 40 10.774 0.703 -7.340 1.00 0.00 C ATOM 616 CG1 VAL A 40 10.432 1.698 -8.447 1.00 0.00 C ATOM 617 CG2 VAL A 40 10.991 -0.675 -7.957 1.00 0.00 C ATOM 0 H VAL A 40 11.532 3.147 -6.573 1.00 0.00 H new ATOM 0 HA VAL A 40 12.165 0.358 -5.767 1.00 0.00 H new ATOM 0 HB VAL A 40 9.937 0.684 -6.643 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.547 1.356 -8.983 1.00 0.00 H new ATOM 0 HG12 VAL A 40 10.235 2.676 -8.009 1.00 0.00 H new ATOM 0 HG13 VAL A 40 11.270 1.773 -9.141 1.00 0.00 H new ATOM 0 HG21 VAL A 40 10.107 -0.962 -8.527 1.00 0.00 H new ATOM 0 HG22 VAL A 40 11.856 -0.645 -8.620 1.00 0.00 H new ATOM 0 HG23 VAL A 40 11.165 -1.404 -7.166 1.00 0.00 H new ATOM 627 N GLU A 41 14.099 0.102 -7.261 1.00 0.00 N ATOM 628 CA GLU A 41 15.405 0.022 -7.898 1.00 0.00 C ATOM 629 C GLU A 41 15.431 -1.116 -8.912 1.00 0.00 C ATOM 630 O GLU A 41 15.210 -2.278 -8.564 1.00 0.00 O ATOM 631 CB GLU A 41 16.473 -0.194 -6.817 1.00 0.00 C ATOM 632 CG GLU A 41 17.860 -0.377 -7.440 1.00 0.00 C ATOM 633 CD GLU A 41 18.928 -0.529 -6.360 1.00 0.00 C ATOM 634 OE1 GLU A 41 19.075 -1.662 -5.850 1.00 0.00 O1- ATOM 635 OE2 GLU A 41 19.589 0.487 -6.049 1.00 0.00 O ATOM 0 H GLU A 41 13.869 -0.721 -6.704 1.00 0.00 H new ATOM 0 HA GLU A 41 15.611 0.951 -8.430 1.00 0.00 H new ATOM 0 HB2 GLU A 41 16.486 0.659 -6.138 1.00 0.00 H new ATOM 0 HB3 GLU A 41 16.220 -1.071 -6.222 1.00 0.00 H new ATOM 0 HG2 GLU A 41 17.861 -1.257 -8.084 1.00 0.00 H new ATOM 0 HG3 GLU A 41 18.095 0.480 -8.071 1.00 0.00 H new ATOM 642 N VAL A 42 15.706 -0.746 -10.170 1.00 0.00 N ATOM 643 CA VAL A 42 15.847 -1.655 -11.297 1.00 0.00 C ATOM 644 C VAL A 42 17.068 -1.252 -12.119 1.00 0.00 C ATOM 645 O VAL A 42 17.219 -0.073 -12.425 1.00 0.00 O ATOM 646 CB VAL A 42 14.622 -1.544 -12.203 1.00 0.00 C ATOM 647 CG1 VAL A 42 14.607 -2.690 -13.212 1.00 0.00 C ATOM 648 CG2 VAL A 42 13.326 -1.589 -11.402 1.00 0.00 C ATOM 0 H VAL A 42 15.840 0.231 -10.432 1.00 0.00 H new ATOM 0 HA VAL A 42 15.951 -2.672 -10.919 1.00 0.00 H new ATOM 0 HB VAL A 42 14.687 -0.585 -12.718 1.00 0.00 H new ATOM 0 HG11 VAL A 42 13.729 -2.600 -13.852 1.00 0.00 H new ATOM 0 HG12 VAL A 42 15.508 -2.648 -13.824 1.00 0.00 H new ATOM 0 HG13 VAL A 42 14.573 -3.642 -12.681 1.00 0.00 H new ATOM 0 HG21 VAL A 42 12.476 -1.507 -12.080 1.00 0.00 H new ATOM 0 HG22 VAL A 42 13.267 -2.532 -10.858 1.00 0.00 H new ATOM 0 HG23 VAL A 42 13.307 -0.760 -10.694 1.00 0.00 H new ATOM 658 N ASN A 43 17.934 -2.201 -12.484 1.00 0.00 N ATOM 659 CA ASN A 43 19.113 -1.945 -13.313 1.00 0.00 C ATOM 660 C ASN A 43 20.003 -0.797 -12.806 1.00 0.00 C ATOM 661 O ASN A 43 20.850 -0.299 -13.546 1.00 0.00 O ATOM 662 CB ASN A 43 18.646 -1.692 -14.752 1.00 0.00 C ATOM 663 CG ASN A 43 19.788 -1.770 -15.755 1.00 0.00 C ATOM 664 OD1 ASN A 43 20.776 -2.467 -15.537 1.00 0.00 O ATOM 665 ND2 ASN A 43 19.663 -1.053 -16.867 1.00 0.00 N ATOM 0 H ASN A 43 17.835 -3.178 -12.209 1.00 0.00 H new ATOM 0 HA ASN A 43 19.750 -2.828 -13.262 1.00 0.00 H new ATOM 0 HB2 ASN A 43 17.883 -2.423 -15.017 1.00 0.00 H new ATOM 0 HB3 ASN A 43 18.180 -0.709 -14.812 1.00 0.00 H new ATOM 0 HD21 ASN A 43 20.401 -1.071 -17.571 1.00 0.00 H new ATOM 0 HD22 ASN A 43 18.829 -0.485 -17.016 1.00 0.00 H new ATOM 672 N GLY A 44 19.828 -0.364 -11.552 1.00 0.00 N ATOM 673 CA GLY A 44 20.617 0.722 -10.979 1.00 0.00 C ATOM 674 C GLY A 44 19.919 2.069 -11.093 1.00 0.00 C ATOM 675 O GLY A 44 20.500 3.095 -10.740 1.00 0.00 O ATOM 0 H GLY A 44 19.138 -0.757 -10.912 1.00 0.00 H new ATOM 0 HA2 GLY A 44 20.817 0.507 -9.929 1.00 0.00 H new ATOM 0 HA3 GLY A 44 21.582 0.772 -11.484 1.00 0.00 H new ATOM 679 N GLN A 45 18.680 2.074 -11.582 1.00 0.00 N ATOM 680 CA GLN A 45 17.859 3.259 -11.642 1.00 0.00 C ATOM 681 C GLN A 45 16.839 3.132 -10.530 1.00 0.00 C ATOM 682 O GLN A 45 16.236 2.076 -10.342 1.00 0.00 O ATOM 683 CB GLN A 45 17.150 3.341 -12.995 1.00 0.00 C ATOM 684 CG GLN A 45 18.112 3.908 -14.029 1.00 0.00 C ATOM 685 CD GLN A 45 17.538 3.891 -15.441 1.00 0.00 C ATOM 686 OE1 GLN A 45 16.363 3.604 -15.645 1.00 0.00 O ATOM 687 NE2 GLN A 45 18.373 4.204 -16.428 1.00 0.00 N ATOM 0 H GLN A 45 18.222 1.240 -11.949 1.00 0.00 H new ATOM 0 HA GLN A 45 18.461 4.161 -11.527 1.00 0.00 H new ATOM 0 HB2 GLN A 45 16.809 2.352 -13.301 1.00 0.00 H new ATOM 0 HB3 GLN A 45 16.265 3.973 -12.918 1.00 0.00 H new ATOM 0 HG2 GLN A 45 18.367 4.932 -13.758 1.00 0.00 H new ATOM 0 HG3 GLN A 45 19.038 3.333 -14.011 1.00 0.00 H new ATOM 0 HE21 GLN A 45 19.344 4.437 -16.220 1.00 0.00 H new ATOM 0 HE22 GLN A 45 18.042 4.211 -17.393 1.00 0.00 H new ATOM 696 N VAL A 46 16.655 4.225 -9.794 1.00 0.00 N ATOM 697 CA VAL A 46 15.779 4.238 -8.643 1.00 0.00 C ATOM 698 C VAL A 46 14.780 5.370 -8.807 1.00 0.00 C ATOM 699 O VAL A 46 15.158 6.501 -9.116 1.00 0.00 O ATOM 700 CB VAL A 46 16.602 4.372 -7.355 1.00 0.00 C ATOM 701 CG1 VAL A 46 15.681 4.244 -6.142 1.00 0.00 C ATOM 702 CG2 VAL A 46 17.685 3.299 -7.270 1.00 0.00 C ATOM 0 H VAL A 46 17.110 5.118 -9.983 1.00 0.00 H new ATOM 0 HA VAL A 46 15.228 3.300 -8.570 1.00 0.00 H new ATOM 0 HB VAL A 46 17.083 5.350 -7.366 1.00 0.00 H new ATOM 0 HG11 VAL A 46 16.267 4.339 -5.228 1.00 0.00 H new ATOM 0 HG12 VAL A 46 14.927 5.031 -6.173 1.00 0.00 H new ATOM 0 HG13 VAL A 46 15.191 3.271 -6.158 1.00 0.00 H new ATOM 0 HG21 VAL A 46 18.249 3.424 -6.345 1.00 0.00 H new ATOM 0 HG22 VAL A 46 17.222 2.313 -7.282 1.00 0.00 H new ATOM 0 HG23 VAL A 46 18.359 3.394 -8.121 1.00 0.00 H new ATOM 712 N PHE A 47 13.502 5.056 -8.599 1.00 0.00 N ATOM 713 CA PHE A 47 12.425 6.013 -8.769 1.00 0.00 C ATOM 714 C PHE A 47 11.571 6.024 -7.515 1.00 0.00 C ATOM 715 O PHE A 47 11.234 4.973 -6.978 1.00 0.00 O ATOM 716 CB PHE A 47 11.618 5.634 -10.006 1.00 0.00 C ATOM 717 CG PHE A 47 12.332 5.998 -11.286 1.00 0.00 C ATOM 718 CD1 PHE A 47 13.266 5.126 -11.864 1.00 0.00 C ATOM 719 CD2 PHE A 47 12.056 7.227 -11.897 1.00 0.00 C ATOM 720 CE1 PHE A 47 13.932 5.488 -13.040 1.00 0.00 C ATOM 721 CE2 PHE A 47 12.745 7.601 -13.057 1.00 0.00 C ATOM 722 CZ PHE A 47 13.691 6.738 -13.625 1.00 0.00 C ATOM 0 H PHE A 47 13.191 4.129 -8.308 1.00 0.00 H new ATOM 0 HA PHE A 47 12.816 7.020 -8.917 1.00 0.00 H new ATOM 0 HB2 PHE A 47 11.420 4.562 -9.994 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.651 6.137 -9.975 1.00 0.00 H new ATOM 0 HD1 PHE A 47 13.472 4.173 -11.400 1.00 0.00 H new ATOM 0 HD2 PHE A 47 11.312 7.886 -11.474 1.00 0.00 H new ATOM 0 HE1 PHE A 47 14.632 4.804 -13.497 1.00 0.00 H new ATOM 0 HE2 PHE A 47 12.546 8.558 -13.516 1.00 0.00 H new ATOM 0 HZ PHE A 47 14.233 7.035 -14.511 1.00 0.00 H new ATOM 732 N GLU A 48 11.230 7.227 -7.052 1.00 0.00 N ATOM 733 CA GLU A 48 10.627 7.451 -5.750 1.00 0.00 C ATOM 734 C GLU A 48 9.226 8.042 -5.908 1.00 0.00 C ATOM 735 O GLU A 48 9.022 8.954 -6.707 1.00 0.00 O ATOM 736 CB GLU A 48 11.540 8.404 -4.974 1.00 0.00 C ATOM 737 CG GLU A 48 11.135 8.488 -3.505 1.00 0.00 C ATOM 738 CD GLU A 48 11.829 9.664 -2.818 1.00 0.00 C ATOM 739 OE1 GLU A 48 13.037 9.534 -2.523 1.00 0.00 O1- ATOM 740 OE2 GLU A 48 11.145 10.685 -2.593 1.00 0.00 O ATOM 0 H GLU A 48 11.370 8.085 -7.586 1.00 0.00 H new ATOM 0 HA GLU A 48 10.522 6.511 -5.208 1.00 0.00 H new ATOM 0 HB2 GLU A 48 12.573 8.064 -5.050 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.498 9.397 -5.422 1.00 0.00 H new ATOM 0 HG2 GLU A 48 10.054 8.602 -3.427 1.00 0.00 H new ATOM 0 HG3 GLU A 48 11.395 7.559 -2.997 1.00 0.00 H new ATOM 747 N GLY A 49 8.265 7.514 -5.144 1.00 0.00 N ATOM 748 CA GLY A 49 6.877 7.954 -5.202 1.00 0.00 C ATOM 749 C GLY A 49 6.368 8.302 -3.805 1.00 0.00 C ATOM 750 O GLY A 49 6.614 7.552 -2.861 1.00 0.00 O ATOM 0 H GLY A 49 8.433 6.769 -4.468 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.792 8.824 -5.854 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.258 7.169 -5.636 1.00 0.00 H new ATOM 754 N SER A 50 5.661 9.437 -3.687 1.00 0.00 N ATOM 755 CA SER A 50 5.183 9.946 -2.409 1.00 0.00 C ATOM 756 C SER A 50 3.691 9.716 -2.257 1.00 0.00 C ATOM 757 O SER A 50 2.878 10.222 -3.029 1.00 0.00 O ATOM 758 CB SER A 50 5.532 11.436 -2.255 1.00 0.00 C ATOM 759 OG SER A 50 4.914 12.204 -3.268 1.00 0.00 O ATOM 0 H SER A 50 5.408 10.023 -4.483 1.00 0.00 H new ATOM 0 HA SER A 50 5.686 9.397 -1.613 1.00 0.00 H new ATOM 0 HB2 SER A 50 5.209 11.790 -1.276 1.00 0.00 H new ATOM 0 HB3 SER A 50 6.613 11.568 -2.301 1.00 0.00 H new ATOM 0 HG SER A 50 4.028 11.834 -3.464 1.00 0.00 H new ATOM 765 N GLY A 51 3.337 8.935 -1.237 1.00 0.00 N ATOM 766 CA GLY A 51 1.964 8.602 -0.922 1.00 0.00 C ATOM 767 C GLY A 51 1.694 8.706 0.578 1.00 0.00 C ATOM 768 O GLY A 51 2.611 8.578 1.393 1.00 0.00 O ATOM 0 H GLY A 51 4.014 8.513 -0.601 1.00 0.00 H new ATOM 0 HA2 GLY A 51 1.293 9.271 -1.461 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.746 7.590 -1.263 1.00 0.00 H new ATOM 772 N PRO A 52 0.430 8.939 0.953 1.00 0.00 N ATOM 773 CA PRO A 52 -0.016 8.763 2.311 1.00 0.00 C ATOM 774 C PRO A 52 -0.090 7.255 2.475 1.00 0.00 C ATOM 775 O PRO A 52 -0.600 6.575 1.584 1.00 0.00 O ATOM 776 CB PRO A 52 -1.408 9.382 2.392 1.00 0.00 C ATOM 777 CG PRO A 52 -1.927 9.151 0.979 1.00 0.00 C ATOM 778 CD PRO A 52 -0.678 9.354 0.115 1.00 0.00 C ATOM 0 HA PRO A 52 0.619 9.216 3.073 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -2.030 8.894 3.142 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.372 10.441 2.647 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.342 8.150 0.860 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.717 9.856 0.719 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -0.728 8.759 -0.797 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -0.574 10.395 -0.190 1.00 0.00 H new ATOM 786 N THR A 53 0.404 6.729 3.592 1.00 0.00 N ATOM 787 CA THR A 53 0.441 5.288 3.815 1.00 0.00 C ATOM 788 C THR A 53 1.396 4.613 2.822 1.00 0.00 C ATOM 789 O THR A 53 1.841 5.235 1.857 1.00 0.00 O ATOM 790 CB THR A 53 -0.976 4.693 3.776 1.00 0.00 C ATOM 791 OG1 THR A 53 -1.336 4.312 2.466 1.00 0.00 O ATOM 792 CG2 THR A 53 -2.024 5.648 4.344 1.00 0.00 C ATOM 0 H THR A 53 0.786 7.282 4.359 1.00 0.00 H new ATOM 0 HA THR A 53 0.833 5.093 4.813 1.00 0.00 H new ATOM 0 HB THR A 53 -0.953 3.807 4.410 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.007 4.980 1.829 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.007 5.181 4.294 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.783 5.876 5.382 1.00 0.00 H new ATOM 0 HG23 THR A 53 -2.030 6.570 3.762 1.00 0.00 H new ATOM 800 N LYS A 54 1.723 3.336 3.040 1.00 0.00 N ATOM 801 CA LYS A 54 2.717 2.662 2.209 1.00 0.00 C ATOM 802 C LYS A 54 2.207 2.291 0.814 1.00 0.00 C ATOM 803 O LYS A 54 2.998 2.276 -0.126 1.00 0.00 O ATOM 804 CB LYS A 54 3.193 1.390 2.919 1.00 0.00 C ATOM 805 CG LYS A 54 3.930 1.720 4.216 1.00 0.00 C ATOM 806 CD LYS A 54 4.451 0.427 4.848 1.00 0.00 C ATOM 807 CE LYS A 54 5.250 0.745 6.113 1.00 0.00 C ATOM 808 NZ LYS A 54 5.828 -0.480 6.695 1.00 0.00 N1+ ATOM 0 H LYS A 54 1.318 2.757 3.776 1.00 0.00 H new ATOM 0 HA LYS A 54 3.533 3.371 2.068 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.337 0.751 3.137 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.851 0.827 2.258 1.00 0.00 H new ATOM 0 HG2 LYS A 54 4.759 2.398 4.014 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.261 2.232 4.907 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.616 -0.230 5.091 1.00 0.00 H new ATOM 0 HD3 LYS A 54 5.080 -0.107 4.136 1.00 0.00 H new ATOM 0 HE2 LYS A 54 6.047 1.450 5.876 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.603 1.229 6.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 6.365 -0.237 7.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 5.064 -1.141 6.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 6.463 -0.927 6.003 1.00 0.00 H new ATOM 822 N LYS A 55 0.911 1.993 0.662 1.00 0.00 N ATOM 823 CA LYS A 55 0.370 1.473 -0.591 1.00 0.00 C ATOM 824 C LYS A 55 0.665 2.378 -1.778 1.00 0.00 C ATOM 825 O LYS A 55 1.438 2.026 -2.666 1.00 0.00 O ATOM 826 CB LYS A 55 -1.143 1.274 -0.463 1.00 0.00 C ATOM 827 CG LYS A 55 -1.495 0.029 0.354 1.00 0.00 C ATOM 828 CD LYS A 55 -3.001 -0.221 0.235 1.00 0.00 C ATOM 829 CE LYS A 55 -3.372 -1.655 0.617 1.00 0.00 C ATOM 830 NZ LYS A 55 -3.058 -1.948 2.029 1.00 0.00 N1+ ATOM 0 H LYS A 55 0.216 2.106 1.400 1.00 0.00 H new ATOM 0 HA LYS A 55 0.862 0.519 -0.779 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.585 2.152 0.008 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.582 1.190 -1.457 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.938 -0.834 -0.011 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.216 0.170 1.398 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.537 0.477 0.879 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.322 -0.023 -0.787 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.436 -1.814 0.441 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -2.835 -2.352 -0.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -3.371 -2.912 2.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.032 -1.871 2.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -3.550 -1.267 2.642 1.00 0.00 H new ATOM 844 N LYS A 56 0.037 3.557 -1.782 1.00 0.00 N ATOM 845 CA LYS A 56 0.111 4.512 -2.873 1.00 0.00 C ATOM 846 C LYS A 56 1.546 4.899 -3.219 1.00 0.00 C ATOM 847 O LYS A 56 1.862 5.091 -4.392 1.00 0.00 O ATOM 848 CB LYS A 56 -0.708 5.736 -2.487 1.00 0.00 C ATOM 849 CG LYS A 56 -0.715 6.685 -3.681 1.00 0.00 C ATOM 850 CD LYS A 56 -1.686 7.838 -3.456 1.00 0.00 C ATOM 851 CE LYS A 56 -1.838 8.572 -4.785 1.00 0.00 C ATOM 852 NZ LYS A 56 -2.774 9.704 -4.669 1.00 0.00 N1+ ATOM 0 H LYS A 56 -0.547 3.874 -1.008 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.295 4.050 -3.773 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.725 5.447 -2.222 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.277 6.224 -1.613 1.00 0.00 H new ATOM 0 HG2 LYS A 56 0.289 7.077 -3.845 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -0.995 6.139 -4.582 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.650 7.466 -3.111 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.310 8.512 -2.686 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.865 8.935 -5.116 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -2.195 7.879 -5.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -2.856 10.182 -5.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -3.708 9.353 -4.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -2.419 10.376 -3.959 1.00 0.00 H new ATOM 866 N ALA A 57 2.418 5.009 -2.213 1.00 0.00 N ATOM 867 CA ALA A 57 3.819 5.326 -2.439 1.00 0.00 C ATOM 868 C ALA A 57 4.442 4.320 -3.410 1.00 0.00 C ATOM 869 O ALA A 57 4.930 4.701 -4.473 1.00 0.00 O ATOM 870 CB ALA A 57 4.544 5.350 -1.092 1.00 0.00 C ATOM 0 H ALA A 57 2.171 4.881 -1.232 1.00 0.00 H new ATOM 0 HA ALA A 57 3.914 6.310 -2.899 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.596 5.587 -1.249 1.00 0.00 H new ATOM 0 HB2 ALA A 57 4.094 6.107 -0.450 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.459 4.373 -0.616 1.00 0.00 H new ATOM 876 N LYS A 58 4.428 3.033 -3.041 1.00 0.00 N ATOM 877 CA LYS A 58 4.863 1.943 -3.907 1.00 0.00 C ATOM 878 C LYS A 58 4.129 1.920 -5.247 1.00 0.00 C ATOM 879 O LYS A 58 4.753 1.676 -6.275 1.00 0.00 O ATOM 880 CB LYS A 58 4.770 0.620 -3.133 1.00 0.00 C ATOM 881 CG LYS A 58 4.587 -0.608 -4.024 1.00 0.00 C ATOM 882 CD LYS A 58 4.671 -1.878 -3.173 1.00 0.00 C ATOM 883 CE LYS A 58 4.721 -3.100 -4.089 1.00 0.00 C ATOM 884 NZ LYS A 58 5.012 -4.333 -3.332 1.00 0.00 N1+ ATOM 0 H LYS A 58 4.110 2.722 -2.123 1.00 0.00 H new ATOM 0 HA LYS A 58 5.906 2.104 -4.181 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.675 0.494 -2.539 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.935 0.677 -2.434 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.623 -0.561 -4.531 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.354 -0.626 -4.798 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.558 -1.847 -2.541 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.809 -1.942 -2.509 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.768 -3.207 -4.607 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.484 -2.952 -4.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 5.039 -5.143 -3.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.933 -4.240 -2.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 4.270 -4.486 -2.620 1.00 0.00 H new ATOM 898 N LEU A 59 2.815 2.167 -5.248 1.00 0.00 N ATOM 899 CA LEU A 59 2.020 2.196 -6.472 1.00 0.00 C ATOM 900 C LEU A 59 2.595 3.189 -7.482 1.00 0.00 C ATOM 901 O LEU A 59 2.988 2.828 -8.591 1.00 0.00 O ATOM 902 CB LEU A 59 0.570 2.523 -6.090 1.00 0.00 C ATOM 903 CG LEU A 59 -0.433 2.466 -7.245 1.00 0.00 C ATOM 904 CD1 LEU A 59 -0.426 3.735 -8.086 1.00 0.00 C ATOM 905 CD2 LEU A 59 -0.123 1.303 -8.170 1.00 0.00 C ATOM 0 H LEU A 59 2.277 2.351 -4.401 1.00 0.00 H new ATOM 0 HA LEU A 59 2.048 1.224 -6.964 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.249 1.827 -5.315 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.542 3.521 -5.653 1.00 0.00 H new ATOM 0 HG LEU A 59 -1.413 2.347 -6.783 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -1.155 3.642 -8.891 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -0.685 4.588 -7.459 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.567 3.884 -8.511 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -0.848 1.282 -8.983 1.00 0.00 H new ATOM 0 HD22 LEU A 59 0.880 1.422 -8.581 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -0.177 0.369 -7.611 1.00 0.00 H new ATOM 917 N HIS A 60 2.640 4.459 -7.091 1.00 0.00 N ATOM 918 CA HIS A 60 3.197 5.506 -7.919 1.00 0.00 C ATOM 919 C HIS A 60 4.623 5.175 -8.335 1.00 0.00 C ATOM 920 O HIS A 60 4.980 5.368 -9.492 1.00 0.00 O ATOM 921 CB HIS A 60 3.150 6.832 -7.158 1.00 0.00 C ATOM 922 CG HIS A 60 3.490 8.016 -8.016 1.00 0.00 C ATOM 923 ND1 HIS A 60 4.397 9.021 -7.688 1.00 0.00 N ATOM 924 CD2 HIS A 60 2.950 8.271 -9.242 1.00 0.00 C ATOM 925 CE1 HIS A 60 4.379 9.866 -8.732 1.00 0.00 C ATOM 926 NE2 HIS A 60 3.525 9.441 -9.680 1.00 0.00 N ATOM 0 H HIS A 60 2.290 4.784 -6.190 1.00 0.00 H new ATOM 0 HA HIS A 60 2.602 5.591 -8.828 1.00 0.00 H new ATOM 0 HB2 HIS A 60 2.153 6.969 -6.739 1.00 0.00 H new ATOM 0 HB3 HIS A 60 3.845 6.787 -6.319 1.00 0.00 H new ATOM 0 HD2 HIS A 60 2.217 7.674 -9.764 1.00 0.00 H new ATOM 0 HE1 HIS A 60 4.971 10.766 -8.801 1.00 0.00 H new ATOM 0 HE2 HIS A 60 3.337 9.905 -10.568 1.00 0.00 H new ATOM 934 N ALA A 61 5.441 4.678 -7.404 1.00 0.00 N ATOM 935 CA ALA A 61 6.810 4.308 -7.724 1.00 0.00 C ATOM 936 C ALA A 61 6.829 3.315 -8.883 1.00 0.00 C ATOM 937 O ALA A 61 7.616 3.466 -9.817 1.00 0.00 O ATOM 938 CB ALA A 61 7.488 3.731 -6.485 1.00 0.00 C ATOM 0 H ALA A 61 5.176 4.526 -6.431 1.00 0.00 H new ATOM 0 HA ALA A 61 7.364 5.193 -8.036 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.514 3.454 -6.727 1.00 0.00 H new ATOM 0 HB2 ALA A 61 7.491 4.478 -5.691 1.00 0.00 H new ATOM 0 HB3 ALA A 61 6.944 2.848 -6.150 1.00 0.00 H new ATOM 944 N ALA A 62 5.962 2.299 -8.830 1.00 0.00 N ATOM 945 CA ALA A 62 5.819 1.331 -9.903 1.00 0.00 C ATOM 946 C ALA A 62 5.511 2.006 -11.232 1.00 0.00 C ATOM 947 O ALA A 62 6.149 1.715 -12.239 1.00 0.00 O ATOM 948 CB ALA A 62 4.708 0.342 -9.559 1.00 0.00 C ATOM 0 H ALA A 62 5.342 2.131 -8.037 1.00 0.00 H new ATOM 0 HA ALA A 62 6.767 0.804 -10.007 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.603 -0.383 -10.366 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.957 -0.178 -8.634 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.769 0.880 -9.431 1.00 0.00 H new ATOM 954 N GLU A 63 4.524 2.901 -11.226 1.00 0.00 N ATOM 955 CA GLU A 63 4.102 3.630 -12.414 1.00 0.00 C ATOM 956 C GLU A 63 5.269 4.366 -13.071 1.00 0.00 C ATOM 957 O GLU A 63 5.686 4.035 -14.182 1.00 0.00 O ATOM 958 CB GLU A 63 3.011 4.632 -12.022 1.00 0.00 C ATOM 959 CG GLU A 63 1.716 3.937 -11.593 1.00 0.00 C ATOM 960 CD GLU A 63 0.783 3.772 -12.791 1.00 0.00 C ATOM 961 OE1 GLU A 63 1.211 3.134 -13.779 1.00 0.00 O ATOM 962 OE2 GLU A 63 -0.356 4.283 -12.715 1.00 0.00 O1- ATOM 0 H GLU A 63 3.993 3.140 -10.389 1.00 0.00 H new ATOM 0 HA GLU A 63 3.716 2.913 -13.139 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.372 5.259 -11.207 1.00 0.00 H new ATOM 0 HB3 GLU A 63 2.806 5.291 -12.865 1.00 0.00 H new ATOM 0 HG2 GLU A 63 1.944 2.962 -11.163 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.222 4.520 -10.816 1.00 0.00 H new ATOM 969 N LYS A 64 5.805 5.375 -12.387 1.00 0.00 N ATOM 970 CA LYS A 64 6.891 6.165 -12.966 1.00 0.00 C ATOM 971 C LYS A 64 8.085 5.289 -13.337 1.00 0.00 C ATOM 972 O LYS A 64 8.629 5.429 -14.433 1.00 0.00 O ATOM 973 CB LYS A 64 7.316 7.333 -12.069 1.00 0.00 C ATOM 974 CG LYS A 64 7.167 7.018 -10.582 1.00 0.00 C ATOM 975 CD LYS A 64 8.061 7.919 -9.734 1.00 0.00 C ATOM 976 CE LYS A 64 7.715 9.394 -9.960 1.00 0.00 C ATOM 977 NZ LYS A 64 8.580 10.271 -9.147 1.00 0.00 N1+ ATOM 0 H LYS A 64 5.514 5.661 -11.452 1.00 0.00 H new ATOM 0 HA LYS A 64 6.497 6.603 -13.883 1.00 0.00 H new ATOM 0 HB2 LYS A 64 8.354 7.589 -12.280 1.00 0.00 H new ATOM 0 HB3 LYS A 64 6.716 8.210 -12.312 1.00 0.00 H new ATOM 0 HG2 LYS A 64 6.127 7.148 -10.283 1.00 0.00 H new ATOM 0 HG3 LYS A 64 7.423 5.974 -10.401 1.00 0.00 H new ATOM 0 HD2 LYS A 64 7.941 7.670 -8.680 1.00 0.00 H new ATOM 0 HD3 LYS A 64 9.107 7.743 -9.986 1.00 0.00 H new ATOM 0 HE2 LYS A 64 7.830 9.641 -11.015 1.00 0.00 H new ATOM 0 HE3 LYS A 64 6.670 9.569 -9.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 8.051 11.124 -8.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 8.883 9.763 -8.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 9.416 10.545 -9.702 1.00 0.00 H new ATOM 991 N ALA A 65 8.486 4.383 -12.438 1.00 0.00 N ATOM 992 CA ALA A 65 9.588 3.482 -12.715 1.00 0.00 C ATOM 993 C ALA A 65 9.339 2.690 -13.995 1.00 0.00 C ATOM 994 O ALA A 65 10.265 2.496 -14.768 1.00 0.00 O ATOM 995 CB ALA A 65 9.837 2.548 -11.539 1.00 0.00 C ATOM 0 H ALA A 65 8.060 4.262 -11.519 1.00 0.00 H new ATOM 0 HA ALA A 65 10.484 4.085 -12.862 1.00 0.00 H new ATOM 0 HB1 ALA A 65 10.668 1.883 -11.772 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.080 3.135 -10.653 1.00 0.00 H new ATOM 0 HB3 ALA A 65 8.942 1.957 -11.348 1.00 0.00 H new ATOM 1001 N LEU A 66 8.106 2.233 -14.229 1.00 0.00 N ATOM 1002 CA LEU A 66 7.747 1.564 -15.475 1.00 0.00 C ATOM 1003 C LEU A 66 8.093 2.477 -16.651 1.00 0.00 C ATOM 1004 O LEU A 66 8.798 2.048 -17.565 1.00 0.00 O ATOM 1005 CB LEU A 66 6.254 1.183 -15.428 1.00 0.00 C ATOM 1006 CG LEU A 66 5.506 1.270 -16.763 1.00 0.00 C ATOM 1007 CD1 LEU A 66 5.946 0.194 -17.753 1.00 0.00 C ATOM 1008 CD2 LEU A 66 4.013 1.095 -16.507 1.00 0.00 C ATOM 0 H LEU A 66 7.337 2.317 -13.564 1.00 0.00 H new ATOM 0 HA LEU A 66 8.313 0.642 -15.606 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.169 0.164 -15.050 1.00 0.00 H new ATOM 0 HB3 LEU A 66 5.754 1.832 -14.709 1.00 0.00 H new ATOM 0 HG LEU A 66 5.732 2.244 -17.197 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.385 0.302 -18.681 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.011 0.302 -17.958 1.00 0.00 H new ATOM 0 HD13 LEU A 66 5.757 -0.791 -17.327 1.00 0.00 H new ATOM 0 HD21 LEU A 66 3.472 1.155 -17.452 1.00 0.00 H new ATOM 0 HD22 LEU A 66 3.834 0.123 -16.048 1.00 0.00 H new ATOM 0 HD23 LEU A 66 3.664 1.882 -15.838 1.00 0.00 H new ATOM 1020 N ARG A 67 7.600 3.722 -16.628 1.00 0.00 N ATOM 1021 CA ARG A 67 7.782 4.635 -17.744 1.00 0.00 C ATOM 1022 C ARG A 67 9.257 4.791 -18.077 1.00 0.00 C ATOM 1023 O ARG A 67 9.655 4.718 -19.236 1.00 0.00 O ATOM 1024 CB ARG A 67 7.182 6.012 -17.431 1.00 0.00 C ATOM 1025 CG ARG A 67 5.743 5.972 -16.912 1.00 0.00 C ATOM 1026 CD ARG A 67 4.820 5.188 -17.841 1.00 0.00 C ATOM 1027 NE ARG A 67 3.483 5.043 -17.258 1.00 0.00 N ATOM 1028 CZ ARG A 67 2.459 4.438 -17.869 1.00 0.00 C ATOM 1029 NH1 ARG A 67 2.599 3.924 -19.090 1.00 0.00 N1+ ATOM 1030 NH2 ARG A 67 1.280 4.342 -17.254 1.00 0.00 N ATOM 0 H ARG A 67 7.074 4.112 -15.846 1.00 0.00 H new ATOM 0 HA ARG A 67 7.264 4.210 -18.604 1.00 0.00 H new ATOM 0 HB2 ARG A 67 7.809 6.508 -16.690 1.00 0.00 H new ATOM 0 HB3 ARG A 67 7.213 6.622 -18.334 1.00 0.00 H new ATOM 0 HG2 ARG A 67 5.728 5.520 -15.920 1.00 0.00 H new ATOM 0 HG3 ARG A 67 5.369 6.990 -16.804 1.00 0.00 H new ATOM 0 HD2 ARG A 67 4.748 5.698 -18.802 1.00 0.00 H new ATOM 0 HD3 ARG A 67 5.245 4.203 -18.034 1.00 0.00 H new ATOM 0 HE ARG A 67 3.324 5.428 -16.327 1.00 0.00 H new ATOM 0 HH11 ARG A 67 3.496 3.989 -19.571 1.00 0.00 H new ATOM 0 HH12 ARG A 67 1.809 3.465 -19.544 1.00 0.00 H new ATOM 0 HH21 ARG A 67 1.160 4.730 -16.318 1.00 0.00 H new ATOM 0 HH22 ARG A 67 0.498 3.881 -17.719 1.00 0.00 H new ATOM 1044 N SER A 68 10.070 5.009 -17.048 1.00 0.00 N ATOM 1045 CA SER A 68 11.506 5.139 -17.206 1.00 0.00 C ATOM 1046 C SER A 68 12.188 3.839 -17.635 1.00 0.00 C ATOM 1047 O SER A 68 12.890 3.793 -18.641 1.00 0.00 O ATOM 1048 CB SER A 68 12.097 5.665 -15.906 1.00 0.00 C ATOM 1049 OG SER A 68 11.519 6.926 -15.638 1.00 0.00 O ATOM 0 H SER A 68 9.748 5.100 -16.084 1.00 0.00 H new ATOM 0 HA SER A 68 11.691 5.844 -18.016 1.00 0.00 H new ATOM 0 HB2 SER A 68 11.895 4.973 -15.089 1.00 0.00 H new ATOM 0 HB3 SER A 68 13.180 5.753 -15.989 1.00 0.00 H new ATOM 0 HG SER A 68 12.020 7.370 -14.923 1.00 0.00 H new ATOM 1055 N PHE A 69 11.965 2.777 -16.854 1.00 0.00 N ATOM 1056 CA PHE A 69 12.607 1.475 -16.999 1.00 0.00 C ATOM 1057 C PHE A 69 12.436 0.857 -18.384 1.00 0.00 C ATOM 1058 O PHE A 69 13.357 0.197 -18.854 1.00 0.00 O ATOM 1059 CB PHE A 69 12.034 0.539 -15.936 1.00 0.00 C ATOM 1060 CG PHE A 69 12.502 -0.897 -16.006 1.00 0.00 C ATOM 1061 CD1 PHE A 69 13.826 -1.221 -16.334 1.00 0.00 C ATOM 1062 CD2 PHE A 69 11.581 -1.919 -15.733 1.00 0.00 C ATOM 1063 CE1 PHE A 69 14.235 -2.560 -16.320 1.00 0.00 C ATOM 1064 CE2 PHE A 69 11.980 -3.260 -15.770 1.00 0.00 C ATOM 1065 CZ PHE A 69 13.311 -3.581 -16.061 1.00 0.00 C ATOM 0 H PHE A 69 11.307 2.806 -16.075 1.00 0.00 H new ATOM 0 HA PHE A 69 13.680 1.620 -16.869 1.00 0.00 H new ATOM 0 HB2 PHE A 69 12.287 0.937 -14.953 1.00 0.00 H new ATOM 0 HB3 PHE A 69 10.947 0.552 -16.015 1.00 0.00 H new ATOM 0 HD1 PHE A 69 14.527 -0.442 -16.596 1.00 0.00 H new ATOM 0 HD2 PHE A 69 10.558 -1.670 -15.493 1.00 0.00 H new ATOM 0 HE1 PHE A 69 15.269 -2.807 -16.510 1.00 0.00 H new ATOM 0 HE2 PHE A 69 11.264 -4.044 -15.575 1.00 0.00 H new ATOM 0 HZ PHE A 69 13.625 -4.614 -16.086 1.00 0.00 H new ATOM 1075 N VAL A 70 11.294 1.038 -19.062 1.00 0.00 N ATOM 1076 CA VAL A 70 11.160 0.509 -20.420 1.00 0.00 C ATOM 1077 C VAL A 70 12.265 1.009 -21.359 1.00 0.00 C ATOM 1078 O VAL A 70 12.448 0.445 -22.438 1.00 0.00 O ATOM 1079 CB VAL A 70 9.765 0.755 -21.009 1.00 0.00 C ATOM 1080 CG1 VAL A 70 8.726 -0.075 -20.258 1.00 0.00 C ATOM 1081 CG2 VAL A 70 9.373 2.226 -20.967 1.00 0.00 C ATOM 0 H VAL A 70 10.476 1.531 -18.704 1.00 0.00 H new ATOM 0 HA VAL A 70 11.284 -0.570 -20.333 1.00 0.00 H new ATOM 0 HB VAL A 70 9.798 0.451 -22.055 1.00 0.00 H new ATOM 0 HG11 VAL A 70 7.739 0.106 -20.683 1.00 0.00 H new ATOM 0 HG12 VAL A 70 8.971 -1.133 -20.348 1.00 0.00 H new ATOM 0 HG13 VAL A 70 8.725 0.209 -19.206 1.00 0.00 H new ATOM 0 HG21 VAL A 70 8.378 2.350 -21.395 1.00 0.00 H new ATOM 0 HG22 VAL A 70 9.369 2.572 -19.933 1.00 0.00 H new ATOM 0 HG23 VAL A 70 10.091 2.810 -21.543 1.00 0.00 H new ATOM 1091 N GLN A 71 12.999 2.058 -20.964 1.00 0.00 N ATOM 1092 CA GLN A 71 14.109 2.573 -21.749 1.00 0.00 C ATOM 1093 C GLN A 71 15.419 1.865 -21.391 1.00 0.00 C ATOM 1094 O GLN A 71 16.384 1.949 -22.148 1.00 0.00 O ATOM 1095 CB GLN A 71 14.213 4.087 -21.519 1.00 0.00 C ATOM 1096 CG GLN A 71 15.240 4.762 -22.433 1.00 0.00 C ATOM 1097 CD GLN A 71 14.917 4.567 -23.910 1.00 0.00 C ATOM 1098 OE1 GLN A 71 13.756 4.533 -24.308 1.00 0.00 O ATOM 1099 NE2 GLN A 71 15.947 4.438 -24.741 1.00 0.00 N ATOM 0 H GLN A 71 12.835 2.565 -20.095 1.00 0.00 H new ATOM 0 HA GLN A 71 13.926 2.379 -22.806 1.00 0.00 H new ATOM 0 HB2 GLN A 71 13.236 4.542 -21.682 1.00 0.00 H new ATOM 0 HB3 GLN A 71 14.482 4.273 -20.479 1.00 0.00 H new ATOM 0 HG2 GLN A 71 15.277 5.828 -22.209 1.00 0.00 H new ATOM 0 HG3 GLN A 71 16.230 4.358 -22.224 1.00 0.00 H new ATOM 0 HE21 GLN A 71 16.901 4.471 -24.380 1.00 0.00 H new ATOM 0 HE22 GLN A 71 15.784 4.307 -25.739 1.00 0.00 H new ATOM 1108 N PHE A 72 15.471 1.164 -20.250 1.00 0.00 N ATOM 1109 CA PHE A 72 16.653 0.419 -19.840 1.00 0.00 C ATOM 1110 C PHE A 72 16.285 -0.895 -19.134 1.00 0.00 C ATOM 1111 O PHE A 72 16.602 -1.085 -17.957 1.00 0.00 O ATOM 1112 CB PHE A 72 17.503 1.278 -18.905 1.00 0.00 C ATOM 1113 CG PHE A 72 17.823 2.658 -19.427 1.00 0.00 C ATOM 1114 CD1 PHE A 72 18.970 2.866 -20.207 1.00 0.00 C ATOM 1115 CD2 PHE A 72 16.973 3.734 -19.130 1.00 0.00 C ATOM 1116 CE1 PHE A 72 19.273 4.149 -20.679 1.00 0.00 C ATOM 1117 CE2 PHE A 72 17.277 5.019 -19.601 1.00 0.00 C ATOM 1118 CZ PHE A 72 18.427 5.226 -20.377 1.00 0.00 C ATOM 0 H PHE A 72 14.694 1.102 -19.592 1.00 0.00 H new ATOM 0 HA PHE A 72 17.217 0.170 -20.739 1.00 0.00 H new ATOM 0 HB2 PHE A 72 16.982 1.377 -17.952 1.00 0.00 H new ATOM 0 HB3 PHE A 72 18.438 0.755 -18.704 1.00 0.00 H new ATOM 0 HD1 PHE A 72 19.620 2.036 -20.444 1.00 0.00 H new ATOM 0 HD2 PHE A 72 16.084 3.572 -18.538 1.00 0.00 H new ATOM 0 HE1 PHE A 72 20.159 4.309 -21.276 1.00 0.00 H new ATOM 0 HE2 PHE A 72 16.626 5.849 -19.367 1.00 0.00 H new ATOM 0 HZ PHE A 72 18.661 6.215 -20.742 1.00 0.00 H new ATOM 1128 N PRO A 73 15.619 -1.808 -19.846 1.00 0.00 N ATOM 1129 CA PRO A 73 15.311 -3.152 -19.401 1.00 0.00 C ATOM 1130 C PRO A 73 16.571 -4.013 -19.418 1.00 0.00 C ATOM 1131 O PRO A 73 17.247 -4.124 -20.439 1.00 0.00 O ATOM 1132 CB PRO A 73 14.261 -3.667 -20.374 1.00 0.00 C ATOM 1133 CG PRO A 73 14.609 -2.939 -21.673 1.00 0.00 C ATOM 1134 CD PRO A 73 15.107 -1.583 -21.175 1.00 0.00 C ATOM 0 HA PRO A 73 14.939 -3.179 -18.377 1.00 0.00 H new ATOM 0 HB2 PRO A 73 14.316 -4.749 -20.491 1.00 0.00 H new ATOM 0 HB3 PRO A 73 13.251 -3.433 -20.038 1.00 0.00 H new ATOM 0 HG2 PRO A 73 15.374 -3.468 -22.241 1.00 0.00 H new ATOM 0 HG3 PRO A 73 13.742 -2.837 -22.325 1.00 0.00 H new ATOM 0 HD2 PRO A 73 15.884 -1.189 -21.830 1.00 0.00 H new ATOM 0 HD3 PRO A 73 14.299 -0.852 -21.163 1.00 0.00 H new