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+ -118:sc= 0.0392 (180deg=-0.158) USER MOD Set 1.2: A 11 MET CE :methyl 168:sc= -0.406 (180deg=-0.989) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 12 GLN : amide:sc= -0.312 X(o=-0.31,f=-0.51) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.07) USER MOD Single : A 21 GLN : amide:sc= 0.97 K(o=0.97,f=0) USER MOD Single : A 22 TYR OH : rot -130:sc= -1.16 USER MOD Single : A 23 MET CE :methyl 169:sc= 0 (180deg=-0.299) USER MOD Single : A 26 SER OG : rot 130:sc= -0.0483 USER MOD Single : A 27 GLN : amide:sc= -6.38! C(o=-6.4!,f=-3.5!) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0519 USER MOD Single : A 32 HIS : no HD1:sc= -0.653 K(o=-0.65,f=-0.096) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= -0.0185 USER MOD Single : A 43 ASN : amide:sc= -0.197 K(o=-0.2,f=-2.2) USER MOD Single : A 45 GLN : amide:sc= 0.0433 K(o=0.043,f=-0.64) USER MOD Single : A 50 SER OG : rot 33:sc= 0.246 USER MOD Single : A 53 THR OG1 : rot -42:sc= 1.18 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.114) USER MOD Single : A 60 HIS : no HD1:sc= -2.51! K(o=-2.5!,f=-1.5) USER MOD Single : A 64 LYS NZ :NH3+ -173:sc= 1.23 (180deg=1.08) USER MOD Single : A 68 SER OG : rot -154:sc= 1.66 USER MOD Single : A 71 GLN : amide:sc= 0.194 X(o=0.19,f=0) USER MOD ----------------------------------------------------------------- ATOM 73 N PRO A 6 -5.010 0.448 -10.406 1.00 0.00 N ATOM 74 CA PRO A 6 -3.572 0.447 -10.178 1.00 0.00 C ATOM 75 C PRO A 6 -2.990 -0.960 -10.288 1.00 0.00 C ATOM 76 O PRO A 6 -1.789 -1.115 -10.517 1.00 0.00 O ATOM 77 CB PRO A 6 -3.382 1.034 -8.777 1.00 0.00 C ATOM 78 CG PRO A 6 -4.717 0.779 -8.082 1.00 0.00 C ATOM 79 CD PRO A 6 -5.719 0.896 -9.225 1.00 0.00 C ATOM 0 HA PRO A 6 -3.044 1.035 -10.929 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.560 0.550 -8.250 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.151 2.098 -8.819 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.749 -0.205 -7.615 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.911 1.510 -7.297 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.600 0.282 -9.039 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.065 1.923 -9.341 1.00 0.00 H new ATOM 87 N LYS A 7 -3.832 -1.989 -10.130 1.00 0.00 N ATOM 88 CA LYS A 7 -3.415 -3.377 -10.269 1.00 0.00 C ATOM 89 C LYS A 7 -2.634 -3.555 -11.571 1.00 0.00 C ATOM 90 O LYS A 7 -1.682 -4.331 -11.637 1.00 0.00 O ATOM 91 CB LYS A 7 -4.671 -4.249 -10.233 1.00 0.00 C ATOM 92 CG LYS A 7 -4.314 -5.733 -10.163 1.00 0.00 C ATOM 93 CD LYS A 7 -5.581 -6.587 -10.065 1.00 0.00 C ATOM 94 CE LYS A 7 -6.410 -6.522 -11.350 1.00 0.00 C ATOM 95 NZ LYS A 7 -5.705 -7.163 -12.478 1.00 0.00 N1+ ATOM 0 H LYS A 7 -4.820 -1.876 -9.902 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.753 -3.673 -9.456 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.280 -3.978 -9.370 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.274 -4.059 -11.121 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.744 -6.018 -11.048 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.676 -5.919 -9.299 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.307 -7.622 -9.861 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.185 -6.246 -9.225 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.369 -7.014 -11.191 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.623 -5.482 -11.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.524 -6.457 -13.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.801 -7.555 -12.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.293 -7.929 -12.865 1.00 0.00 H new ATOM 109 N ASN A 8 -3.050 -2.821 -12.610 1.00 0.00 N ATOM 110 CA ASN A 8 -2.364 -2.759 -13.885 1.00 0.00 C ATOM 111 C ASN A 8 -0.905 -2.338 -13.699 1.00 0.00 C ATOM 112 O ASN A 8 -0.007 -3.045 -14.148 1.00 0.00 O ATOM 113 CB ASN A 8 -3.107 -1.782 -14.799 1.00 0.00 C ATOM 114 CG ASN A 8 -2.499 -1.732 -16.196 1.00 0.00 C ATOM 115 OD1 ASN A 8 -1.923 -2.707 -16.673 1.00 0.00 O ATOM 116 ND2 ASN A 8 -2.624 -0.591 -16.864 1.00 0.00 N ATOM 0 H ASN A 8 -3.891 -2.245 -12.577 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.358 -3.748 -14.344 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.154 -2.077 -14.870 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.085 -0.785 -14.358 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -2.236 -0.505 -17.803 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -3.108 0.199 -16.438 1.00 0.00 H new ATOM 123 N ALA A 9 -0.655 -1.195 -13.041 1.00 0.00 N ATOM 124 CA ALA A 9 0.701 -0.716 -12.802 1.00 0.00 C ATOM 125 C ALA A 9 1.530 -1.780 -12.084 1.00 0.00 C ATOM 126 O ALA A 9 2.653 -2.059 -12.500 1.00 0.00 O ATOM 127 CB ALA A 9 0.679 0.581 -11.988 1.00 0.00 C ATOM 0 H ALA A 9 -1.384 -0.588 -12.666 1.00 0.00 H new ATOM 0 HA ALA A 9 1.164 -0.511 -13.767 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.700 0.923 -11.820 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.126 1.345 -12.535 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.195 0.400 -11.028 1.00 0.00 H new ATOM 133 N LEU A 10 0.986 -2.368 -11.006 1.00 0.00 N ATOM 134 CA LEU A 10 1.738 -3.358 -10.252 1.00 0.00 C ATOM 135 C LEU A 10 2.187 -4.504 -11.156 1.00 0.00 C ATOM 136 O LEU A 10 3.380 -4.758 -11.301 1.00 0.00 O ATOM 137 CB LEU A 10 0.935 -3.881 -9.056 1.00 0.00 C ATOM 138 CG LEU A 10 0.762 -2.893 -7.886 1.00 0.00 C ATOM 139 CD1 LEU A 10 1.956 -1.955 -7.714 1.00 0.00 C ATOM 140 CD2 LEU A 10 -0.477 -2.025 -8.051 1.00 0.00 C ATOM 0 H LEU A 10 0.050 -2.175 -10.651 1.00 0.00 H new ATOM 0 HA LEU A 10 2.629 -2.868 -9.858 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.054 -4.177 -9.407 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.422 -4.780 -8.679 1.00 0.00 H new ATOM 0 HG LEU A 10 0.669 -3.527 -7.004 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.774 -1.284 -6.875 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.854 -2.541 -7.521 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.093 -1.370 -8.623 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.560 -1.344 -7.204 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.398 -1.449 -8.973 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.362 -2.659 -8.094 1.00 0.00 H new ATOM 152 N MET A 11 1.220 -5.198 -11.766 1.00 0.00 N ATOM 153 CA MET A 11 1.486 -6.319 -12.657 1.00 0.00 C ATOM 154 C MET A 11 2.412 -5.949 -13.805 1.00 0.00 C ATOM 155 O MET A 11 3.325 -6.704 -14.126 1.00 0.00 O ATOM 156 CB MET A 11 0.169 -6.879 -13.181 1.00 0.00 C ATOM 157 CG MET A 11 -0.572 -7.467 -11.989 1.00 0.00 C ATOM 158 SD MET A 11 -2.187 -8.169 -12.365 1.00 0.00 S ATOM 159 CE MET A 11 -2.596 -8.569 -10.652 1.00 0.00 C ATOM 0 H MET A 11 0.228 -4.992 -11.651 1.00 0.00 H new ATOM 0 HA MET A 11 2.005 -7.084 -12.080 1.00 0.00 H new ATOM 0 HB2 MET A 11 -0.422 -6.095 -13.654 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.349 -7.643 -13.938 1.00 0.00 H new ATOM 0 HG2 MET A 11 0.049 -8.243 -11.541 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.698 -6.687 -11.238 1.00 0.00 H new ATOM 0 HE1 MET A 11 -3.652 -8.830 -10.581 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.991 -9.413 -10.321 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.393 -7.706 -10.018 1.00 0.00 H new ATOM 169 N GLN A 12 2.188 -4.793 -14.433 1.00 0.00 N ATOM 170 CA GLN A 12 3.013 -4.349 -15.535 1.00 0.00 C ATOM 171 C GLN A 12 4.479 -4.298 -15.121 1.00 0.00 C ATOM 172 O GLN A 12 5.338 -4.839 -15.813 1.00 0.00 O ATOM 173 CB GLN A 12 2.487 -2.999 -16.009 1.00 0.00 C ATOM 174 CG GLN A 12 3.234 -2.530 -17.248 1.00 0.00 C ATOM 175 CD GLN A 12 3.089 -3.500 -18.420 1.00 0.00 C ATOM 176 OE1 GLN A 12 2.025 -4.064 -18.657 1.00 0.00 O ATOM 177 NE2 GLN A 12 4.168 -3.706 -19.169 1.00 0.00 N ATOM 0 H GLN A 12 1.435 -4.151 -14.188 1.00 0.00 H new ATOM 0 HA GLN A 12 2.960 -5.053 -16.366 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.422 -3.076 -16.229 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.596 -2.262 -15.213 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.861 -1.549 -17.544 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.290 -2.410 -17.008 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.040 -3.224 -18.950 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.124 -4.346 -19.962 1.00 0.00 H new ATOM 186 N LEU A 13 4.764 -3.646 -13.990 1.00 0.00 N ATOM 187 CA LEU A 13 6.109 -3.610 -13.438 1.00 0.00 C ATOM 188 C LEU A 13 6.639 -5.024 -13.227 1.00 0.00 C ATOM 189 O LEU A 13 7.762 -5.324 -13.621 1.00 0.00 O ATOM 190 CB LEU A 13 6.127 -2.817 -12.136 1.00 0.00 C ATOM 191 CG LEU A 13 7.526 -2.840 -11.512 1.00 0.00 C ATOM 192 CD1 LEU A 13 8.576 -2.223 -12.431 1.00 0.00 C ATOM 193 CD2 LEU A 13 7.503 -2.048 -10.213 1.00 0.00 C ATOM 0 H LEU A 13 4.073 -3.135 -13.441 1.00 0.00 H new ATOM 0 HA LEU A 13 6.765 -3.109 -14.149 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.824 -1.787 -12.326 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.404 -3.238 -11.437 1.00 0.00 H new ATOM 0 HG LEU A 13 7.792 -3.883 -11.339 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.552 -2.262 -11.946 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.613 -2.781 -13.367 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.314 -1.185 -12.637 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.495 -2.059 -9.762 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.210 -1.019 -10.420 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.787 -2.498 -9.525 1.00 0.00 H new ATOM 205 N ASN A 14 5.840 -5.894 -12.600 1.00 0.00 N ATOM 206 CA ASN A 14 6.263 -7.260 -12.351 1.00 0.00 C ATOM 207 C ASN A 14 6.677 -7.928 -13.658 1.00 0.00 C ATOM 208 O ASN A 14 7.690 -8.623 -13.712 1.00 0.00 O ATOM 209 CB ASN A 14 5.128 -8.029 -11.667 1.00 0.00 C ATOM 210 CG ASN A 14 5.514 -9.485 -11.415 1.00 0.00 C ATOM 211 OD1 ASN A 14 6.579 -9.766 -10.877 1.00 0.00 O ATOM 212 ND2 ASN A 14 4.646 -10.410 -11.805 1.00 0.00 N ATOM 0 H ASN A 14 4.904 -5.671 -12.261 1.00 0.00 H new ATOM 0 HA ASN A 14 7.129 -7.261 -11.689 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.879 -7.548 -10.721 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.234 -7.991 -12.289 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.854 -11.398 -11.661 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.771 -10.133 -12.249 1.00 0.00 H new ATOM 219 N GLU A 15 5.885 -7.714 -14.712 1.00 0.00 N ATOM 220 CA GLU A 15 6.165 -8.234 -16.036 1.00 0.00 C ATOM 221 C GLU A 15 7.547 -7.801 -16.523 1.00 0.00 C ATOM 222 O GLU A 15 8.411 -8.639 -16.764 1.00 0.00 O ATOM 223 CB GLU A 15 5.074 -7.764 -17.003 1.00 0.00 C ATOM 224 CG GLU A 15 5.137 -8.563 -18.305 1.00 0.00 C ATOM 225 CD GLU A 15 4.074 -8.085 -19.293 1.00 0.00 C ATOM 226 OE1 GLU A 15 2.938 -8.611 -19.226 1.00 0.00 O ATOM 227 OE2 GLU A 15 4.403 -7.194 -20.112 1.00 0.00 O1- ATOM 0 H GLU A 15 5.025 -7.168 -14.661 1.00 0.00 H new ATOM 0 HA GLU A 15 6.166 -9.323 -15.994 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.094 -7.884 -16.542 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.199 -6.702 -17.214 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.126 -8.460 -18.751 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.992 -9.622 -18.093 1.00 0.00 H new ATOM 296 N LEU A 20 13.659 -7.000 -8.695 1.00 0.00 N ATOM 297 CA LEU A 20 14.119 -5.644 -8.431 1.00 0.00 C ATOM 298 C LEU A 20 13.974 -5.329 -6.949 1.00 0.00 C ATOM 299 O LEU A 20 13.671 -6.231 -6.169 1.00 0.00 O ATOM 300 CB LEU A 20 13.378 -4.641 -9.312 1.00 0.00 C ATOM 301 CG LEU A 20 11.879 -4.425 -9.064 1.00 0.00 C ATOM 302 CD1 LEU A 20 11.074 -5.689 -8.801 1.00 0.00 C ATOM 303 CD2 LEU A 20 11.683 -3.523 -7.856 1.00 0.00 C ATOM 0 HA LEU A 20 15.176 -5.565 -8.685 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.875 -3.676 -9.208 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.502 -4.954 -10.349 1.00 0.00 H new ATOM 0 HG LEU A 20 11.512 -3.989 -9.993 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.028 -5.427 -8.638 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.152 -6.355 -9.660 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.464 -6.191 -7.916 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.617 -3.372 -7.684 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.130 -3.989 -6.978 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.161 -2.560 -8.039 1.00 0.00 H new ATOM 315 N GLN A 21 14.186 -4.070 -6.545 1.00 0.00 N ATOM 316 CA GLN A 21 14.060 -3.754 -5.130 1.00 0.00 C ATOM 317 C GLN A 21 13.212 -2.515 -4.846 1.00 0.00 C ATOM 318 O GLN A 21 13.358 -1.489 -5.505 1.00 0.00 O ATOM 319 CB GLN A 21 15.446 -3.580 -4.515 1.00 0.00 C ATOM 320 CG GLN A 21 16.400 -4.704 -4.929 1.00 0.00 C ATOM 321 CD GLN A 21 17.625 -4.753 -4.027 1.00 0.00 C ATOM 322 OE1 GLN A 21 17.754 -5.646 -3.191 1.00 0.00 O ATOM 323 NE2 GLN A 21 18.538 -3.798 -4.179 1.00 0.00 N ATOM 0 H GLN A 21 14.435 -3.289 -7.152 1.00 0.00 H new ATOM 0 HA GLN A 21 13.537 -4.595 -4.674 1.00 0.00 H new ATOM 0 HB2 GLN A 21 15.861 -2.620 -4.822 1.00 0.00 H new ATOM 0 HB3 GLN A 21 15.361 -3.558 -3.429 1.00 0.00 H new ATOM 0 HG2 GLN A 21 15.878 -5.660 -4.888 1.00 0.00 H new ATOM 0 HG3 GLN A 21 16.713 -4.555 -5.962 1.00 0.00 H new ATOM 0 HE21 GLN A 21 18.403 -3.071 -4.881 1.00 0.00 H new ATOM 0 HE22 GLN A 21 19.373 -3.793 -3.593 1.00 0.00 H new ATOM 332 N TYR A 22 12.322 -2.617 -3.852 1.00 0.00 N ATOM 333 CA TYR A 22 11.541 -1.495 -3.352 1.00 0.00 C ATOM 334 C TYR A 22 12.089 -1.086 -1.984 1.00 0.00 C ATOM 335 O TYR A 22 12.320 -1.936 -1.124 1.00 0.00 O ATOM 336 CB TYR A 22 10.058 -1.881 -3.229 1.00 0.00 C ATOM 337 CG TYR A 22 9.225 -1.501 -4.432 1.00 0.00 C ATOM 338 CD1 TYR A 22 9.299 -2.286 -5.592 1.00 0.00 C ATOM 339 CD2 TYR A 22 8.381 -0.378 -4.400 1.00 0.00 C ATOM 340 CE1 TYR A 22 8.553 -1.947 -6.727 1.00 0.00 C ATOM 341 CE2 TYR A 22 7.663 -0.014 -5.547 1.00 0.00 C ATOM 342 CZ TYR A 22 7.742 -0.800 -6.709 1.00 0.00 C ATOM 343 OH TYR A 22 7.039 -0.446 -7.816 1.00 0.00 O ATOM 0 H TYR A 22 12.126 -3.495 -3.371 1.00 0.00 H new ATOM 0 HA TYR A 22 11.618 -0.661 -4.050 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.984 -2.957 -3.074 1.00 0.00 H new ATOM 0 HB3 TYR A 22 9.640 -1.402 -2.344 1.00 0.00 H new ATOM 0 HD1 TYR A 22 9.936 -3.158 -5.610 1.00 0.00 H new ATOM 0 HD2 TYR A 22 8.286 0.203 -3.494 1.00 0.00 H new ATOM 0 HE1 TYR A 22 8.601 -2.564 -7.612 1.00 0.00 H new ATOM 0 HE2 TYR A 22 7.047 0.873 -5.538 1.00 0.00 H new ATOM 0 HH TYR A 22 7.198 0.500 -8.016 1.00 0.00 H new ATOM 353 N MET A 23 12.297 0.222 -1.803 1.00 0.00 N ATOM 354 CA MET A 23 12.819 0.805 -0.570 1.00 0.00 C ATOM 355 C MET A 23 12.022 2.046 -0.169 1.00 0.00 C ATOM 356 O MET A 23 11.554 2.784 -1.033 1.00 0.00 O ATOM 357 CB MET A 23 14.313 1.112 -0.735 1.00 0.00 C ATOM 358 CG MET A 23 14.569 2.127 -1.850 1.00 0.00 C ATOM 359 SD MET A 23 16.322 2.360 -2.246 1.00 0.00 S ATOM 360 CE MET A 23 16.575 0.852 -3.211 1.00 0.00 C ATOM 0 H MET A 23 12.103 0.916 -2.525 1.00 0.00 H new ATOM 0 HA MET A 23 12.707 0.085 0.240 1.00 0.00 H new ATOM 0 HB2 MET A 23 14.710 1.497 0.204 1.00 0.00 H new ATOM 0 HB3 MET A 23 14.851 0.190 -0.954 1.00 0.00 H new ATOM 0 HG2 MET A 23 14.044 1.804 -2.749 1.00 0.00 H new ATOM 0 HG3 MET A 23 14.142 3.087 -1.559 1.00 0.00 H new ATOM 0 HE1 MET A 23 17.542 0.899 -3.713 1.00 0.00 H new ATOM 0 HE2 MET A 23 16.552 -0.013 -2.548 1.00 0.00 H new ATOM 0 HE3 MET A 23 15.784 0.759 -3.955 1.00 0.00 H new ATOM 370 N LEU A 24 11.859 2.290 1.136 1.00 0.00 N ATOM 371 CA LEU A 24 11.051 3.403 1.616 1.00 0.00 C ATOM 372 C LEU A 24 11.915 4.556 2.127 1.00 0.00 C ATOM 373 O LEU A 24 12.897 4.362 2.842 1.00 0.00 O ATOM 374 CB LEU A 24 10.072 2.983 2.710 1.00 0.00 C ATOM 375 CG LEU A 24 9.321 4.258 3.104 1.00 0.00 C ATOM 376 CD1 LEU A 24 8.429 4.835 2.012 1.00 0.00 C ATOM 377 CD2 LEU A 24 8.288 4.060 4.160 1.00 0.00 C ATOM 0 H LEU A 24 12.279 1.727 1.876 1.00 0.00 H new ATOM 0 HA LEU A 24 10.478 3.744 0.753 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.384 2.219 2.348 1.00 0.00 H new ATOM 0 HB3 LEU A 24 10.598 2.558 3.565 1.00 0.00 H new ATOM 0 HG LEU A 24 10.165 4.886 3.388 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.938 5.735 2.381 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.035 5.083 1.141 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.675 4.100 1.732 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.805 5.012 4.379 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.542 3.346 3.810 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.761 3.677 5.064 1.00 0.00 H new ATOM 389 N LEU A 25 11.510 5.762 1.726 1.00 0.00 N ATOM 390 CA LEU A 25 12.022 7.038 2.190 1.00 0.00 C ATOM 391 C LEU A 25 10.888 7.779 2.898 1.00 0.00 C ATOM 392 O LEU A 25 9.773 7.257 3.012 1.00 0.00 O ATOM 393 CB LEU A 25 12.509 7.847 0.985 1.00 0.00 C ATOM 394 CG LEU A 25 13.556 7.089 0.169 1.00 0.00 C ATOM 395 CD1 LEU A 25 13.932 7.912 -1.057 1.00 0.00 C ATOM 396 CD2 LEU A 25 14.816 6.833 0.991 1.00 0.00 C ATOM 0 H LEU A 25 10.774 5.873 1.029 1.00 0.00 H new ATOM 0 HA LEU A 25 12.854 6.895 2.880 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.660 8.092 0.347 1.00 0.00 H new ATOM 0 HB3 LEU A 25 12.932 8.791 1.329 1.00 0.00 H new ATOM 0 HG LEU A 25 13.128 6.131 -0.127 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.679 7.374 -1.641 1.00 0.00 H new ATOM 0 HD12 LEU A 25 13.045 8.080 -1.668 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.341 8.871 -0.740 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.543 6.292 0.384 1.00 0.00 H new ATOM 0 HD22 LEU A 25 15.244 7.784 1.307 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.563 6.239 1.869 1.00 0.00 H new ATOM 408 N SER A 26 11.145 8.998 3.379 1.00 0.00 N ATOM 409 CA SER A 26 10.263 9.660 4.333 1.00 0.00 C ATOM 410 C SER A 26 9.594 8.640 5.248 1.00 0.00 C ATOM 411 O SER A 26 10.241 7.740 5.782 1.00 0.00 O ATOM 412 CB SER A 26 9.173 10.472 3.637 1.00 0.00 C ATOM 413 OG SER A 26 8.553 11.344 4.556 1.00 0.00 O ATOM 0 H SER A 26 11.964 9.547 3.118 1.00 0.00 H new ATOM 0 HA SER A 26 10.889 10.336 4.916 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.604 11.044 2.816 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.431 9.802 3.203 1.00 0.00 H new ATOM 0 HG SER A 26 8.529 12.250 4.182 1.00 0.00 H new ATOM 419 N GLN A 27 8.289 8.817 5.410 1.00 0.00 N ATOM 420 CA GLN A 27 7.403 8.165 6.326 1.00 0.00 C ATOM 421 C GLN A 27 7.598 8.728 7.723 1.00 0.00 C ATOM 422 O GLN A 27 8.362 8.239 8.556 1.00 0.00 O ATOM 423 CB GLN A 27 7.420 6.648 6.164 1.00 0.00 C ATOM 424 CG GLN A 27 6.915 5.899 7.392 1.00 0.00 C ATOM 425 CD GLN A 27 5.762 6.599 8.106 1.00 0.00 C ATOM 426 OE1 GLN A 27 5.736 6.679 9.329 1.00 0.00 O ATOM 427 NE2 GLN A 27 4.797 7.112 7.349 1.00 0.00 N ATOM 0 H GLN A 27 7.787 9.495 4.836 1.00 0.00 H new ATOM 0 HA GLN A 27 6.364 8.395 6.088 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.807 6.376 5.305 1.00 0.00 H new ATOM 0 HB3 GLN A 27 8.438 6.325 5.945 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.593 4.902 7.092 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.740 5.770 8.093 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.847 7.029 6.334 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.007 7.588 7.784 1.00 0.00 H new ATOM 436 N THR A 28 6.840 9.804 7.915 1.00 0.00 N ATOM 437 CA THR A 28 6.736 10.612 9.112 1.00 0.00 C ATOM 438 C THR A 28 5.496 11.484 8.923 1.00 0.00 C ATOM 439 O THR A 28 4.959 11.558 7.813 1.00 0.00 O ATOM 440 CB THR A 28 8.002 11.459 9.266 1.00 0.00 C ATOM 441 OG1 THR A 28 7.859 12.368 10.334 1.00 0.00 O ATOM 442 CG2 THR A 28 8.303 12.230 7.980 1.00 0.00 C ATOM 0 H THR A 28 6.236 10.156 7.173 1.00 0.00 H new ATOM 0 HA THR A 28 6.643 10.010 10.016 1.00 0.00 H new ATOM 0 HB THR A 28 8.832 10.783 9.475 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.677 12.901 10.421 1.00 0.00 H new ATOM 0 HG21 THR A 28 9.207 12.824 8.115 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.450 11.527 7.160 1.00 0.00 H new ATOM 0 HG23 THR A 28 7.467 12.889 7.747 1.00 0.00 H new ATOM 450 N GLY A 29 5.021 12.150 9.976 1.00 0.00 N ATOM 451 CA GLY A 29 3.834 12.979 9.871 1.00 0.00 C ATOM 452 C GLY A 29 3.352 13.430 11.244 1.00 0.00 C ATOM 453 O GLY A 29 4.011 13.153 12.249 1.00 0.00 O ATOM 0 H GLY A 29 5.442 12.128 10.905 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.050 13.851 9.254 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.042 12.423 9.370 1.00 0.00 H new ATOM 457 N PRO A 30 2.206 14.120 11.289 1.00 0.00 N ATOM 458 CA PRO A 30 1.626 14.613 12.523 1.00 0.00 C ATOM 459 C PRO A 30 1.155 13.464 13.396 1.00 0.00 C ATOM 460 O PRO A 30 1.563 13.367 14.553 1.00 0.00 O ATOM 461 CB PRO A 30 0.476 15.523 12.080 1.00 0.00 C ATOM 462 CG PRO A 30 0.085 14.982 10.702 1.00 0.00 C ATOM 463 CD PRO A 30 1.405 14.462 10.135 1.00 0.00 C ATOM 0 HA PRO A 30 2.343 15.159 13.136 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.360 15.478 12.778 1.00 0.00 H new ATOM 0 HB3 PRO A 30 0.790 16.565 12.025 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.659 14.189 10.778 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.343 15.761 10.072 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.244 13.594 9.496 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.897 15.220 9.525 1.00 0.00 H new ATOM 471 N VAL A 31 0.303 12.606 12.827 1.00 0.00 N ATOM 472 CA VAL A 31 -0.152 11.362 13.433 1.00 0.00 C ATOM 473 C VAL A 31 -1.166 10.671 12.528 1.00 0.00 C ATOM 474 O VAL A 31 -1.294 9.450 12.569 1.00 0.00 O ATOM 475 CB VAL A 31 -0.768 11.579 14.828 1.00 0.00 C ATOM 476 CG1 VAL A 31 -2.182 12.155 14.748 1.00 0.00 C ATOM 477 CG2 VAL A 31 -0.771 10.253 15.583 1.00 0.00 C ATOM 0 H VAL A 31 -0.098 12.768 11.903 1.00 0.00 H new ATOM 0 HA VAL A 31 0.727 10.729 13.554 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.160 12.309 15.362 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.577 12.291 15.755 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.155 13.117 14.236 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -2.824 11.468 14.196 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.206 10.398 16.572 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.361 9.521 15.031 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.252 9.891 15.686 1.00 0.00 H new ATOM 487 N HIS A 32 -1.890 11.445 11.711 1.00 0.00 N ATOM 488 CA HIS A 32 -2.971 10.919 10.888 1.00 0.00 C ATOM 489 C HIS A 32 -2.839 11.331 9.422 1.00 0.00 C ATOM 490 O HIS A 32 -3.719 11.035 8.617 1.00 0.00 O ATOM 491 CB HIS A 32 -4.309 11.353 11.495 1.00 0.00 C ATOM 492 CG HIS A 32 -4.510 12.846 11.561 1.00 0.00 C ATOM 493 ND1 HIS A 32 -4.594 13.602 12.734 1.00 0.00 N ATOM 494 CD2 HIS A 32 -4.646 13.675 10.483 1.00 0.00 C ATOM 495 CE1 HIS A 32 -4.774 14.869 12.327 1.00 0.00 C ATOM 496 NE2 HIS A 32 -4.809 14.943 10.985 1.00 0.00 N ATOM 0 H HIS A 32 -1.739 12.448 11.606 1.00 0.00 H new ATOM 0 HA HIS A 32 -2.917 9.830 10.886 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.118 10.916 10.910 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.387 10.944 12.502 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -4.629 13.389 9.442 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -4.877 15.716 12.989 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.935 15.793 10.435 1.00 0.00 H new ATOM 504 N ALA A 33 -1.749 12.010 9.056 1.00 0.00 N ATOM 505 CA ALA A 33 -1.456 12.275 7.656 1.00 0.00 C ATOM 506 C ALA A 33 0.023 11.983 7.402 1.00 0.00 C ATOM 507 O ALA A 33 0.835 12.897 7.285 1.00 0.00 O ATOM 508 CB ALA A 33 -1.823 13.722 7.325 1.00 0.00 C ATOM 0 H ALA A 33 -1.061 12.382 9.711 1.00 0.00 H new ATOM 0 HA ALA A 33 -2.047 11.631 7.005 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.604 13.922 6.276 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -2.886 13.879 7.510 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.241 14.397 7.952 1.00 0.00 H new ATOM 514 N PRO A 34 0.379 10.694 7.313 1.00 0.00 N ATOM 515 CA PRO A 34 1.740 10.243 7.087 1.00 0.00 C ATOM 516 C PRO A 34 2.108 10.373 5.617 1.00 0.00 C ATOM 517 O PRO A 34 1.319 10.008 4.744 1.00 0.00 O ATOM 518 CB PRO A 34 1.730 8.775 7.506 1.00 0.00 C ATOM 519 CG PRO A 34 0.323 8.328 7.129 1.00 0.00 C ATOM 520 CD PRO A 34 -0.521 9.562 7.435 1.00 0.00 C ATOM 0 HA PRO A 34 2.470 10.830 7.644 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.492 8.199 6.981 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.920 8.657 8.573 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.257 8.044 6.079 1.00 0.00 H new ATOM 0 HG3 PRO A 34 0.003 7.465 7.713 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.355 9.648 6.739 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.947 9.507 8.437 1.00 0.00 H new ATOM 528 N LEU A 35 3.306 10.890 5.340 1.00 0.00 N ATOM 529 CA LEU A 35 3.808 10.946 3.976 1.00 0.00 C ATOM 530 C LEU A 35 4.874 9.883 3.774 1.00 0.00 C ATOM 531 O LEU A 35 5.912 9.906 4.427 1.00 0.00 O ATOM 532 CB LEU A 35 4.370 12.338 3.676 1.00 0.00 C ATOM 533 CG LEU A 35 4.805 12.536 2.218 1.00 0.00 C ATOM 534 CD1 LEU A 35 6.170 11.927 1.902 1.00 0.00 C ATOM 535 CD2 LEU A 35 3.772 11.986 1.240 1.00 0.00 C ATOM 0 H LEU A 35 3.940 11.273 6.041 1.00 0.00 H new ATOM 0 HA LEU A 35 2.987 10.752 3.286 1.00 0.00 H new ATOM 0 HB2 LEU A 35 3.615 13.084 3.923 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.225 12.521 4.327 1.00 0.00 H new ATOM 0 HG LEU A 35 4.887 13.616 2.094 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.414 12.104 0.855 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.929 12.387 2.534 1.00 0.00 H new ATOM 0 HD13 LEU A 35 6.142 10.854 2.091 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.117 12.146 0.218 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.637 10.919 1.415 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.822 12.500 1.387 1.00 0.00 H new ATOM 547 N PHE A 36 4.593 8.957 2.857 1.00 0.00 N ATOM 548 CA PHE A 36 5.452 7.835 2.522 1.00 0.00 C ATOM 549 C PHE A 36 6.030 8.075 1.139 1.00 0.00 C ATOM 550 O PHE A 36 5.291 8.474 0.240 1.00 0.00 O ATOM 551 CB PHE A 36 4.620 6.555 2.438 1.00 0.00 C ATOM 552 CG PHE A 36 4.284 5.888 3.746 1.00 0.00 C ATOM 553 CD1 PHE A 36 3.243 6.378 4.543 1.00 0.00 C ATOM 554 CD2 PHE A 36 5.014 4.764 4.149 1.00 0.00 C ATOM 555 CE1 PHE A 36 2.917 5.734 5.742 1.00 0.00 C ATOM 556 CE2 PHE A 36 4.693 4.120 5.351 1.00 0.00 C ATOM 557 CZ PHE A 36 3.639 4.601 6.143 1.00 0.00 C ATOM 0 H PHE A 36 3.731 8.973 2.312 1.00 0.00 H new ATOM 0 HA PHE A 36 6.230 7.739 3.280 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.688 6.787 1.923 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.157 5.838 1.817 1.00 0.00 H new ATOM 0 HD1 PHE A 36 2.691 7.253 4.233 1.00 0.00 H new ATOM 0 HD2 PHE A 36 5.822 4.394 3.535 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.112 6.109 6.357 1.00 0.00 H new ATOM 0 HE2 PHE A 36 5.256 3.254 5.668 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.383 4.097 7.064 1.00 0.00 H new ATOM 567 N VAL A 37 7.330 7.841 0.944 1.00 0.00 N ATOM 568 CA VAL A 37 7.875 7.961 -0.405 1.00 0.00 C ATOM 569 C VAL A 37 8.680 6.727 -0.715 1.00 0.00 C ATOM 570 O VAL A 37 9.793 6.563 -0.224 1.00 0.00 O ATOM 571 CB VAL A 37 8.752 9.199 -0.563 1.00 0.00 C ATOM 572 CG1 VAL A 37 7.975 10.421 -1.017 1.00 0.00 C ATOM 573 CG2 VAL A 37 9.318 9.525 0.792 1.00 0.00 C ATOM 0 H VAL A 37 7.998 7.579 1.669 1.00 0.00 H new ATOM 0 HA VAL A 37 7.042 8.063 -1.100 1.00 0.00 H new ATOM 0 HB VAL A 37 9.509 8.975 -1.314 1.00 0.00 H new ATOM 0 HG11 VAL A 37 8.653 11.269 -1.111 1.00 0.00 H new ATOM 0 HG12 VAL A 37 7.510 10.219 -1.982 1.00 0.00 H new ATOM 0 HG13 VAL A 37 7.202 10.654 -0.284 1.00 0.00 H new ATOM 0 HG21 VAL A 37 9.953 10.408 0.718 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.503 9.721 1.489 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.909 8.683 1.152 1.00 0.00 H new ATOM 583 N MET A 38 8.114 5.854 -1.539 1.00 0.00 N ATOM 584 CA MET A 38 8.720 4.561 -1.775 1.00 0.00 C ATOM 585 C MET A 38 9.405 4.686 -3.119 1.00 0.00 C ATOM 586 O MET A 38 8.824 5.218 -4.064 1.00 0.00 O ATOM 587 CB MET A 38 7.653 3.465 -1.838 1.00 0.00 C ATOM 588 CG MET A 38 7.040 3.341 -0.450 1.00 0.00 C ATOM 589 SD MET A 38 5.811 2.032 -0.192 1.00 0.00 S ATOM 590 CE MET A 38 6.910 0.593 -0.137 1.00 0.00 C ATOM 0 H MET A 38 7.246 6.020 -2.048 1.00 0.00 H new ATOM 0 HA MET A 38 9.411 4.290 -0.977 1.00 0.00 H new ATOM 0 HB2 MET A 38 6.889 3.716 -2.573 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.094 2.518 -2.148 1.00 0.00 H new ATOM 0 HG2 MET A 38 7.850 3.187 0.263 1.00 0.00 H new ATOM 0 HG3 MET A 38 6.573 4.294 -0.202 1.00 0.00 H new ATOM 0 HE1 MET A 38 6.319 -0.310 0.017 1.00 0.00 H new ATOM 0 HE2 MET A 38 7.454 0.515 -1.078 1.00 0.00 H new ATOM 0 HE3 MET A 38 7.619 0.707 0.683 1.00 0.00 H new ATOM 600 N SER A 39 10.637 4.198 -3.219 1.00 0.00 N ATOM 601 CA SER A 39 11.392 4.322 -4.437 1.00 0.00 C ATOM 602 C SER A 39 11.819 2.943 -4.892 1.00 0.00 C ATOM 603 O SER A 39 12.278 2.127 -4.095 1.00 0.00 O ATOM 604 CB SER A 39 12.561 5.289 -4.236 1.00 0.00 C ATOM 605 OG SER A 39 13.524 4.753 -3.355 1.00 0.00 O ATOM 0 H SER A 39 11.124 3.715 -2.465 1.00 0.00 H new ATOM 0 HA SER A 39 10.781 4.750 -5.231 1.00 0.00 H new ATOM 0 HB2 SER A 39 13.026 5.506 -5.198 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.190 6.235 -3.841 1.00 0.00 H new ATOM 0 HG SER A 39 14.260 5.391 -3.247 1.00 0.00 H new ATOM 611 N VAL A 40 11.662 2.692 -6.188 1.00 0.00 N ATOM 612 CA VAL A 40 11.973 1.393 -6.750 1.00 0.00 C ATOM 613 C VAL A 40 13.278 1.466 -7.524 1.00 0.00 C ATOM 614 O VAL A 40 13.497 2.402 -8.289 1.00 0.00 O ATOM 615 CB VAL A 40 10.807 0.917 -7.617 1.00 0.00 C ATOM 616 CG1 VAL A 40 10.572 1.817 -8.828 1.00 0.00 C ATOM 617 CG2 VAL A 40 11.091 -0.506 -8.087 1.00 0.00 C ATOM 0 H VAL A 40 11.321 3.375 -6.865 1.00 0.00 H new ATOM 0 HA VAL A 40 12.110 0.661 -5.954 1.00 0.00 H new ATOM 0 HB VAL A 40 9.903 0.954 -7.009 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.733 1.434 -9.409 1.00 0.00 H new ATOM 0 HG12 VAL A 40 10.348 2.829 -8.491 1.00 0.00 H new ATOM 0 HG13 VAL A 40 11.467 1.832 -9.450 1.00 0.00 H new ATOM 0 HG21 VAL A 40 10.265 -0.856 -8.707 1.00 0.00 H new ATOM 0 HG22 VAL A 40 12.013 -0.520 -8.669 1.00 0.00 H new ATOM 0 HG23 VAL A 40 11.198 -1.160 -7.222 1.00 0.00 H new ATOM 627 N GLU A 41 14.136 0.468 -7.313 1.00 0.00 N ATOM 628 CA GLU A 41 15.446 0.371 -7.926 1.00 0.00 C ATOM 629 C GLU A 41 15.430 -0.761 -8.944 1.00 0.00 C ATOM 630 O GLU A 41 15.217 -1.924 -8.588 1.00 0.00 O ATOM 631 CB GLU A 41 16.492 0.101 -6.840 1.00 0.00 C ATOM 632 CG GLU A 41 17.878 -0.149 -7.450 1.00 0.00 C ATOM 633 CD GLU A 41 18.915 -0.421 -6.363 1.00 0.00 C ATOM 634 OE1 GLU A 41 18.894 -1.549 -5.820 1.00 0.00 O1- ATOM 635 OE2 GLU A 41 19.719 0.495 -6.079 1.00 0.00 O ATOM 0 H GLU A 41 13.926 -0.314 -6.692 1.00 0.00 H new ATOM 0 HA GLU A 41 15.699 1.303 -8.432 1.00 0.00 H new ATOM 0 HB2 GLU A 41 16.540 0.951 -6.159 1.00 0.00 H new ATOM 0 HB3 GLU A 41 16.191 -0.764 -6.249 1.00 0.00 H new ATOM 0 HG2 GLU A 41 17.831 -0.997 -8.133 1.00 0.00 H new ATOM 0 HG3 GLU A 41 18.182 0.717 -8.038 1.00 0.00 H new ATOM 642 N VAL A 42 15.656 -0.387 -10.209 1.00 0.00 N ATOM 643 CA VAL A 42 15.717 -1.286 -11.349 1.00 0.00 C ATOM 644 C VAL A 42 16.907 -0.924 -12.227 1.00 0.00 C ATOM 645 O VAL A 42 17.056 0.235 -12.599 1.00 0.00 O ATOM 646 CB VAL A 42 14.442 -1.140 -12.182 1.00 0.00 C ATOM 647 CG1 VAL A 42 14.536 -2.058 -13.396 1.00 0.00 C ATOM 648 CG2 VAL A 42 13.201 -1.507 -11.378 1.00 0.00 C ATOM 0 H VAL A 42 15.806 0.588 -10.468 1.00 0.00 H new ATOM 0 HA VAL A 42 15.818 -2.309 -10.987 1.00 0.00 H new ATOM 0 HB VAL A 42 14.353 -0.098 -12.489 1.00 0.00 H new ATOM 0 HG11 VAL A 42 13.631 -1.961 -13.996 1.00 0.00 H new ATOM 0 HG12 VAL A 42 15.402 -1.779 -13.997 1.00 0.00 H new ATOM 0 HG13 VAL A 42 14.642 -3.091 -13.064 1.00 0.00 H new ATOM 0 HG21 VAL A 42 12.315 -1.391 -12.003 1.00 0.00 H new ATOM 0 HG22 VAL A 42 13.277 -2.542 -11.044 1.00 0.00 H new ATOM 0 HG23 VAL A 42 13.122 -0.851 -10.511 1.00 0.00 H new ATOM 658 N ASN A 43 17.756 -1.901 -12.562 1.00 0.00 N ATOM 659 CA ASN A 43 18.889 -1.708 -13.464 1.00 0.00 C ATOM 660 C ASN A 43 19.782 -0.517 -13.078 1.00 0.00 C ATOM 661 O ASN A 43 20.524 -0.011 -13.917 1.00 0.00 O ATOM 662 CB ASN A 43 18.357 -1.608 -14.900 1.00 0.00 C ATOM 663 CG ASN A 43 17.832 -2.948 -15.399 1.00 0.00 C ATOM 664 OD1 ASN A 43 16.999 -3.586 -14.761 1.00 0.00 O ATOM 665 ND2 ASN A 43 18.319 -3.382 -16.559 1.00 0.00 N ATOM 0 H ASN A 43 17.673 -2.855 -12.210 1.00 0.00 H new ATOM 0 HA ASN A 43 19.550 -2.571 -13.382 1.00 0.00 H new ATOM 0 HB2 ASN A 43 17.560 -0.866 -14.942 1.00 0.00 H new ATOM 0 HB3 ASN A 43 19.152 -1.260 -15.560 1.00 0.00 H new ATOM 0 HD21 ASN A 43 18.001 -4.271 -16.945 1.00 0.00 H new ATOM 0 HD22 ASN A 43 19.010 -2.826 -17.062 1.00 0.00 H new ATOM 672 N GLY A 44 19.715 -0.062 -11.819 1.00 0.00 N ATOM 673 CA GLY A 44 20.540 1.040 -11.329 1.00 0.00 C ATOM 674 C GLY A 44 19.834 2.387 -11.423 1.00 0.00 C ATOM 675 O GLY A 44 20.417 3.412 -11.073 1.00 0.00 O ATOM 0 H GLY A 44 19.086 -0.450 -11.116 1.00 0.00 H new ATOM 0 HA2 GLY A 44 20.815 0.850 -10.292 1.00 0.00 H new ATOM 0 HA3 GLY A 44 21.466 1.079 -11.902 1.00 0.00 H new ATOM 679 N GLN A 45 18.586 2.389 -11.891 1.00 0.00 N ATOM 680 CA GLN A 45 17.766 3.575 -11.943 1.00 0.00 C ATOM 681 C GLN A 45 16.764 3.458 -10.809 1.00 0.00 C ATOM 682 O GLN A 45 16.167 2.402 -10.601 1.00 0.00 O ATOM 683 CB GLN A 45 17.039 3.630 -13.284 1.00 0.00 C ATOM 684 CG GLN A 45 17.978 4.131 -14.378 1.00 0.00 C ATOM 685 CD GLN A 45 17.350 4.059 -15.763 1.00 0.00 C ATOM 686 OE1 GLN A 45 16.132 4.006 -15.908 1.00 0.00 O ATOM 687 NE2 GLN A 45 18.183 4.057 -16.801 1.00 0.00 N ATOM 0 H GLN A 45 18.121 1.553 -12.246 1.00 0.00 H new ATOM 0 HA GLN A 45 18.363 4.482 -11.843 1.00 0.00 H new ATOM 0 HB2 GLN A 45 16.665 2.640 -13.543 1.00 0.00 H new ATOM 0 HB3 GLN A 45 16.174 4.288 -13.209 1.00 0.00 H new ATOM 0 HG2 GLN A 45 18.262 5.161 -14.165 1.00 0.00 H new ATOM 0 HG3 GLN A 45 18.893 3.539 -14.366 1.00 0.00 H new ATOM 0 HE21 GLN A 45 19.190 4.102 -16.647 1.00 0.00 H new ATOM 0 HE22 GLN A 45 17.814 4.011 -17.751 1.00 0.00 H new ATOM 696 N VAL A 46 16.581 4.552 -10.073 1.00 0.00 N ATOM 697 CA VAL A 46 15.715 4.549 -8.916 1.00 0.00 C ATOM 698 C VAL A 46 14.697 5.668 -9.071 1.00 0.00 C ATOM 699 O VAL A 46 15.058 6.819 -9.319 1.00 0.00 O ATOM 700 CB VAL A 46 16.547 4.688 -7.636 1.00 0.00 C ATOM 701 CG1 VAL A 46 15.641 4.556 -6.417 1.00 0.00 C ATOM 702 CG2 VAL A 46 17.633 3.616 -7.553 1.00 0.00 C ATOM 0 H VAL A 46 17.026 5.450 -10.265 1.00 0.00 H new ATOM 0 HA VAL A 46 15.176 3.605 -8.839 1.00 0.00 H new ATOM 0 HB VAL A 46 17.023 5.668 -7.657 1.00 0.00 H new ATOM 0 HG11 VAL A 46 16.236 4.655 -5.509 1.00 0.00 H new ATOM 0 HG12 VAL A 46 14.882 5.338 -6.441 1.00 0.00 H new ATOM 0 HG13 VAL A 46 15.156 3.580 -6.428 1.00 0.00 H new ATOM 0 HG21 VAL A 46 18.203 3.746 -6.633 1.00 0.00 H new ATOM 0 HG22 VAL A 46 17.171 2.629 -7.558 1.00 0.00 H new ATOM 0 HG23 VAL A 46 18.301 3.708 -8.409 1.00 0.00 H new ATOM 712 N PHE A 47 13.418 5.320 -8.921 1.00 0.00 N ATOM 713 CA PHE A 47 12.318 6.250 -9.100 1.00 0.00 C ATOM 714 C PHE A 47 11.455 6.263 -7.846 1.00 0.00 C ATOM 715 O PHE A 47 11.137 5.217 -7.292 1.00 0.00 O ATOM 716 CB PHE A 47 11.524 5.876 -10.351 1.00 0.00 C ATOM 717 CG PHE A 47 12.254 6.301 -11.607 1.00 0.00 C ATOM 718 CD1 PHE A 47 13.211 5.460 -12.197 1.00 0.00 C ATOM 719 CD2 PHE A 47 11.971 7.552 -12.175 1.00 0.00 C ATOM 720 CE1 PHE A 47 13.893 5.881 -13.348 1.00 0.00 C ATOM 721 CE2 PHE A 47 12.669 7.975 -13.311 1.00 0.00 C ATOM 722 CZ PHE A 47 13.638 7.146 -13.894 1.00 0.00 C ATOM 0 H PHE A 47 13.121 4.377 -8.670 1.00 0.00 H new ATOM 0 HA PHE A 47 12.697 7.261 -9.248 1.00 0.00 H new ATOM 0 HB2 PHE A 47 11.357 4.799 -10.371 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.543 6.351 -10.318 1.00 0.00 H new ATOM 0 HD1 PHE A 47 13.421 4.492 -11.766 1.00 0.00 H new ATOM 0 HD2 PHE A 47 11.216 8.187 -11.736 1.00 0.00 H new ATOM 0 HE1 PHE A 47 14.616 5.229 -13.815 1.00 0.00 H new ATOM 0 HE2 PHE A 47 12.461 8.944 -13.741 1.00 0.00 H new ATOM 0 HZ PHE A 47 14.186 7.482 -14.762 1.00 0.00 H new ATOM 732 N GLU A 48 11.091 7.472 -7.414 1.00 0.00 N ATOM 733 CA GLU A 48 10.496 7.730 -6.113 1.00 0.00 C ATOM 734 C GLU A 48 9.072 8.263 -6.257 1.00 0.00 C ATOM 735 O GLU A 48 8.812 9.128 -7.090 1.00 0.00 O ATOM 736 CB GLU A 48 11.389 8.739 -5.388 1.00 0.00 C ATOM 737 CG GLU A 48 10.994 8.881 -3.923 1.00 0.00 C ATOM 738 CD GLU A 48 11.638 10.128 -3.319 1.00 0.00 C ATOM 739 OE1 GLU A 48 12.887 10.202 -3.327 1.00 0.00 O ATOM 740 OE2 GLU A 48 10.872 11.002 -2.854 1.00 0.00 O1- ATOM 0 H GLU A 48 11.207 8.315 -7.977 1.00 0.00 H new ATOM 0 HA GLU A 48 10.429 6.805 -5.540 1.00 0.00 H new ATOM 0 HB2 GLU A 48 12.429 8.421 -5.456 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.319 9.709 -5.881 1.00 0.00 H new ATOM 0 HG2 GLU A 48 9.909 8.945 -3.836 1.00 0.00 H new ATOM 0 HG3 GLU A 48 11.306 7.997 -3.368 1.00 0.00 H new ATOM 747 N GLY A 49 8.145 7.749 -5.443 1.00 0.00 N ATOM 748 CA GLY A 49 6.748 8.150 -5.515 1.00 0.00 C ATOM 749 C GLY A 49 6.200 8.440 -4.122 1.00 0.00 C ATOM 750 O GLY A 49 6.445 7.668 -3.195 1.00 0.00 O ATOM 0 H GLY A 49 8.344 7.052 -4.726 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.650 9.036 -6.142 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.161 7.361 -5.985 1.00 0.00 H new ATOM 754 N SER A 50 5.465 9.552 -3.985 1.00 0.00 N ATOM 755 CA SER A 50 4.946 9.998 -2.698 1.00 0.00 C ATOM 756 C SER A 50 3.446 9.748 -2.617 1.00 0.00 C ATOM 757 O SER A 50 2.668 10.213 -3.452 1.00 0.00 O ATOM 758 CB SER A 50 5.274 11.476 -2.452 1.00 0.00 C ATOM 759 OG SER A 50 4.591 12.313 -3.362 1.00 0.00 O ATOM 0 H SER A 50 5.218 10.162 -4.765 1.00 0.00 H new ATOM 0 HA SER A 50 5.433 9.419 -1.913 1.00 0.00 H new ATOM 0 HB2 SER A 50 5.001 11.746 -1.432 1.00 0.00 H new ATOM 0 HB3 SER A 50 6.348 11.633 -2.547 1.00 0.00 H new ATOM 0 HG SER A 50 3.723 11.916 -3.583 1.00 0.00 H new ATOM 765 N GLY A 51 3.046 9.001 -1.587 1.00 0.00 N ATOM 766 CA GLY A 51 1.657 8.684 -1.325 1.00 0.00 C ATOM 767 C GLY A 51 1.336 8.838 0.155 1.00 0.00 C ATOM 768 O GLY A 51 2.236 8.725 0.990 1.00 0.00 O ATOM 0 H GLY A 51 3.692 8.598 -0.908 1.00 0.00 H new ATOM 0 HA2 GLY A 51 1.013 9.340 -1.911 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.446 7.663 -1.643 1.00 0.00 H new ATOM 772 N PRO A 52 0.071 9.092 0.500 1.00 0.00 N ATOM 773 CA PRO A 52 -0.387 8.991 1.862 1.00 0.00 C ATOM 774 C PRO A 52 -0.489 7.499 2.117 1.00 0.00 C ATOM 775 O PRO A 52 -0.998 6.775 1.262 1.00 0.00 O ATOM 776 CB PRO A 52 -1.765 9.643 1.893 1.00 0.00 C ATOM 777 CG PRO A 52 -2.282 9.323 0.493 1.00 0.00 C ATOM 778 CD PRO A 52 -1.025 9.461 -0.370 1.00 0.00 C ATOM 0 HA PRO A 52 0.253 9.467 2.604 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -2.401 9.222 2.672 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.707 10.716 2.074 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.704 8.319 0.437 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.064 10.015 0.182 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -1.072 8.810 -1.243 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -0.910 10.480 -0.739 1.00 0.00 H new ATOM 786 N THR A 53 -0.012 7.029 3.266 1.00 0.00 N ATOM 787 CA THR A 53 -0.003 5.603 3.557 1.00 0.00 C ATOM 788 C THR A 53 0.890 4.856 2.553 1.00 0.00 C ATOM 789 O THR A 53 1.405 5.453 1.607 1.00 0.00 O ATOM 790 CB THR A 53 -1.445 5.066 3.608 1.00 0.00 C ATOM 791 OG1 THR A 53 -1.884 4.647 2.336 1.00 0.00 O ATOM 792 CG2 THR A 53 -2.430 6.091 4.176 1.00 0.00 C ATOM 0 H THR A 53 0.372 7.615 4.008 1.00 0.00 H new ATOM 0 HA THR A 53 0.432 5.429 4.541 1.00 0.00 H new ATOM 0 HB THR A 53 -1.423 4.208 4.280 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.602 5.300 1.661 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.432 5.663 4.191 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.134 6.356 5.191 1.00 0.00 H new ATOM 0 HG23 THR A 53 -2.426 6.984 3.552 1.00 0.00 H new ATOM 800 N LYS A 54 1.095 3.549 2.734 1.00 0.00 N ATOM 801 CA LYS A 54 2.033 2.798 1.901 1.00 0.00 C ATOM 802 C LYS A 54 1.533 2.519 0.478 1.00 0.00 C ATOM 803 O LYS A 54 2.351 2.289 -0.410 1.00 0.00 O ATOM 804 CB LYS A 54 2.366 1.461 2.573 1.00 0.00 C ATOM 805 CG LYS A 54 3.259 1.660 3.801 1.00 0.00 C ATOM 806 CD LYS A 54 3.658 0.306 4.385 1.00 0.00 C ATOM 807 CE LYS A 54 4.699 0.491 5.491 1.00 0.00 C ATOM 808 NZ LYS A 54 5.165 -0.810 6.005 1.00 0.00 N1+ ATOM 0 H LYS A 54 0.625 2.992 3.448 1.00 0.00 H new ATOM 0 HA LYS A 54 2.914 3.433 1.807 1.00 0.00 H new ATOM 0 HB2 LYS A 54 1.444 0.961 2.869 1.00 0.00 H new ATOM 0 HB3 LYS A 54 2.867 0.808 1.859 1.00 0.00 H new ATOM 0 HG2 LYS A 54 4.151 2.223 3.524 1.00 0.00 H new ATOM 0 HG3 LYS A 54 2.732 2.248 4.552 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.778 -0.199 4.785 1.00 0.00 H new ATOM 0 HD3 LYS A 54 4.062 -0.332 3.599 1.00 0.00 H new ATOM 0 HE2 LYS A 54 5.547 1.058 5.106 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.269 1.074 6.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 5.870 -0.655 6.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.358 -1.339 6.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 5.596 -1.355 5.231 1.00 0.00 H new ATOM 822 N LYS A 55 0.217 2.534 0.248 1.00 0.00 N ATOM 823 CA LYS A 55 -0.376 2.126 -1.025 1.00 0.00 C ATOM 824 C LYS A 55 0.179 2.892 -2.228 1.00 0.00 C ATOM 825 O LYS A 55 1.020 2.383 -2.965 1.00 0.00 O ATOM 826 CB LYS A 55 -1.900 2.253 -0.938 1.00 0.00 C ATOM 827 CG LYS A 55 -2.554 1.753 -2.226 1.00 0.00 C ATOM 828 CD LYS A 55 -4.056 2.017 -2.165 1.00 0.00 C ATOM 829 CE LYS A 55 -4.689 1.708 -3.522 1.00 0.00 C ATOM 830 NZ LYS A 55 -6.127 2.044 -3.530 1.00 0.00 N1+ ATOM 0 H LYS A 55 -0.468 2.831 0.943 1.00 0.00 H new ATOM 0 HA LYS A 55 -0.102 1.085 -1.195 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.271 1.679 -0.089 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.175 3.293 -0.764 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.119 2.259 -3.088 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -2.365 0.687 -2.353 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -4.512 1.400 -1.391 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.242 3.056 -1.895 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.177 2.272 -4.302 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.559 0.651 -3.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -6.530 1.824 -4.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.618 1.488 -2.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -6.248 3.058 -3.331 1.00 0.00 H new ATOM 844 N LYS A 56 -0.310 4.122 -2.414 1.00 0.00 N ATOM 845 CA LYS A 56 -0.005 4.967 -3.561 1.00 0.00 C ATOM 846 C LYS A 56 1.490 5.197 -3.772 1.00 0.00 C ATOM 847 O LYS A 56 1.927 5.325 -4.912 1.00 0.00 O ATOM 848 CB LYS A 56 -0.729 6.298 -3.372 1.00 0.00 C ATOM 849 CG LYS A 56 -0.222 7.335 -4.386 1.00 0.00 C ATOM 850 CD LYS A 56 -1.041 8.621 -4.330 1.00 0.00 C ATOM 851 CE LYS A 56 -2.444 8.389 -4.887 1.00 0.00 C ATOM 852 NZ LYS A 56 -3.237 9.634 -4.877 1.00 0.00 N1+ ATOM 0 H LYS A 56 -0.945 4.565 -1.750 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.348 4.453 -4.459 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.803 6.155 -3.495 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.570 6.664 -2.358 1.00 0.00 H new ATOM 0 HG2 LYS A 56 0.825 7.561 -4.184 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -0.270 6.916 -5.391 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -1.106 8.973 -3.300 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.541 9.402 -4.903 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -2.375 8.007 -5.906 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -2.951 7.627 -4.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -4.185 9.445 -5.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -3.322 9.984 -3.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -2.764 10.352 -5.462 1.00 0.00 H new ATOM 866 N ALA A 57 2.278 5.242 -2.699 1.00 0.00 N ATOM 867 CA ALA A 57 3.700 5.516 -2.820 1.00 0.00 C ATOM 868 C ALA A 57 4.378 4.538 -3.782 1.00 0.00 C ATOM 869 O ALA A 57 4.827 4.938 -4.860 1.00 0.00 O ATOM 870 CB ALA A 57 4.336 5.477 -1.431 1.00 0.00 C ATOM 0 H ALA A 57 1.954 5.093 -1.743 1.00 0.00 H new ATOM 0 HA ALA A 57 3.839 6.511 -3.244 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.403 5.682 -1.514 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.870 6.231 -0.796 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.189 4.491 -0.991 1.00 0.00 H new ATOM 876 N LYS A 58 4.452 3.261 -3.393 1.00 0.00 N ATOM 877 CA LYS A 58 5.078 2.236 -4.223 1.00 0.00 C ATOM 878 C LYS A 58 4.429 2.186 -5.612 1.00 0.00 C ATOM 879 O LYS A 58 5.111 1.990 -6.611 1.00 0.00 O ATOM 880 CB LYS A 58 5.043 0.886 -3.496 1.00 0.00 C ATOM 881 CG LYS A 58 3.853 0.024 -3.892 1.00 0.00 C ATOM 882 CD LYS A 58 3.599 -1.061 -2.848 1.00 0.00 C ATOM 883 CE LYS A 58 2.603 -2.090 -3.385 1.00 0.00 C ATOM 884 NZ LYS A 58 1.312 -1.462 -3.720 1.00 0.00 N1+ ATOM 0 H LYS A 58 4.084 2.916 -2.506 1.00 0.00 H new ATOM 0 HA LYS A 58 6.126 2.488 -4.387 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.964 0.342 -3.708 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.016 1.060 -2.420 1.00 0.00 H new ATOM 0 HG2 LYS A 58 2.966 0.648 -3.998 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.038 -0.435 -4.863 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.537 -1.553 -2.589 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.211 -0.612 -1.934 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.016 -2.571 -4.271 1.00 0.00 H new ATOM 0 HE3 LYS A 58 2.448 -2.871 -2.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 0.612 -2.201 -3.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.981 -0.896 -2.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.431 -0.845 -4.549 1.00 0.00 H new ATOM 898 N LEU A 59 3.104 2.362 -5.660 1.00 0.00 N ATOM 899 CA LEU A 59 2.318 2.349 -6.882 1.00 0.00 C ATOM 900 C LEU A 59 2.838 3.364 -7.895 1.00 0.00 C ATOM 901 O LEU A 59 3.272 3.014 -8.991 1.00 0.00 O ATOM 902 CB LEU A 59 0.853 2.601 -6.497 1.00 0.00 C ATOM 903 CG LEU A 59 -0.149 2.556 -7.652 1.00 0.00 C ATOM 904 CD1 LEU A 59 -0.180 3.839 -8.481 1.00 0.00 C ATOM 905 CD2 LEU A 59 0.186 1.413 -8.591 1.00 0.00 C ATOM 0 H LEU A 59 2.541 2.521 -4.824 1.00 0.00 H new ATOM 0 HA LEU A 59 2.401 1.381 -7.376 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.558 1.860 -5.754 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.784 3.577 -6.017 1.00 0.00 H new ATOM 0 HG LEU A 59 -1.126 2.424 -7.188 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -0.912 3.737 -9.282 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -0.456 4.678 -7.842 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.806 4.018 -8.911 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -0.534 1.391 -9.409 1.00 0.00 H new ATOM 0 HD22 LEU A 59 1.189 1.555 -8.994 1.00 0.00 H new ATOM 0 HD23 LEU A 59 0.144 0.470 -8.046 1.00 0.00 H new ATOM 917 N HIS A 60 2.800 4.637 -7.507 1.00 0.00 N ATOM 918 CA HIS A 60 3.274 5.722 -8.337 1.00 0.00 C ATOM 919 C HIS A 60 4.722 5.485 -8.752 1.00 0.00 C ATOM 920 O HIS A 60 5.083 5.728 -9.903 1.00 0.00 O ATOM 921 CB HIS A 60 3.105 7.039 -7.575 1.00 0.00 C ATOM 922 CG HIS A 60 3.250 8.262 -8.439 1.00 0.00 C ATOM 923 ND1 HIS A 60 3.764 9.496 -8.019 1.00 0.00 N ATOM 924 CD2 HIS A 60 2.896 8.343 -9.753 1.00 0.00 C ATOM 925 CE1 HIS A 60 3.695 10.291 -9.101 1.00 0.00 C ATOM 926 NE2 HIS A 60 3.187 9.627 -10.154 1.00 0.00 N ATOM 0 H HIS A 60 2.436 4.937 -6.603 1.00 0.00 H new ATOM 0 HA HIS A 60 2.687 5.774 -9.254 1.00 0.00 H new ATOM 0 HB2 HIS A 60 2.122 7.052 -7.104 1.00 0.00 H new ATOM 0 HB3 HIS A 60 3.843 7.082 -6.774 1.00 0.00 H new ATOM 0 HD2 HIS A 60 2.472 7.556 -10.359 1.00 0.00 H new ATOM 0 HE1 HIS A 60 4.006 11.325 -9.122 1.00 0.00 H new ATOM 0 HE2 HIS A 60 3.042 10.009 -11.089 1.00 0.00 H new ATOM 934 N ALA A 61 5.562 5.008 -7.825 1.00 0.00 N ATOM 935 CA ALA A 61 6.928 4.654 -8.164 1.00 0.00 C ATOM 936 C ALA A 61 6.964 3.638 -9.304 1.00 0.00 C ATOM 937 O ALA A 61 7.747 3.788 -10.237 1.00 0.00 O ATOM 938 CB ALA A 61 7.651 4.131 -6.922 1.00 0.00 C ATOM 0 H ALA A 61 5.314 4.863 -6.846 1.00 0.00 H new ATOM 0 HA ALA A 61 7.448 5.546 -8.514 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.676 3.867 -7.182 1.00 0.00 H new ATOM 0 HB2 ALA A 61 7.659 4.904 -6.153 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.134 3.249 -6.544 1.00 0.00 H new ATOM 944 N ALA A 62 6.119 2.601 -9.236 1.00 0.00 N ATOM 945 CA ALA A 62 6.015 1.591 -10.278 1.00 0.00 C ATOM 946 C ALA A 62 5.722 2.224 -11.636 1.00 0.00 C ATOM 947 O ALA A 62 6.385 1.918 -12.624 1.00 0.00 O ATOM 948 CB ALA A 62 4.925 0.573 -9.933 1.00 0.00 C ATOM 0 H ALA A 62 5.488 2.445 -8.450 1.00 0.00 H new ATOM 0 HA ALA A 62 6.975 1.079 -10.338 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.862 -0.175 -10.724 1.00 0.00 H new ATOM 0 HB2 ALA A 62 5.169 0.084 -8.990 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.967 1.084 -9.839 1.00 0.00 H new ATOM 954 N GLU A 63 4.721 3.108 -11.668 1.00 0.00 N ATOM 955 CA GLU A 63 4.313 3.801 -12.883 1.00 0.00 C ATOM 956 C GLU A 63 5.500 4.535 -13.515 1.00 0.00 C ATOM 957 O GLU A 63 5.806 4.362 -14.702 1.00 0.00 O ATOM 958 CB GLU A 63 3.192 4.784 -12.521 1.00 0.00 C ATOM 959 CG GLU A 63 1.954 4.066 -11.964 1.00 0.00 C ATOM 960 CD GLU A 63 0.911 3.841 -13.057 1.00 0.00 C ATOM 961 OE1 GLU A 63 1.219 3.071 -13.993 1.00 0.00 O1- ATOM 962 OE2 GLU A 63 -0.183 4.442 -12.945 1.00 0.00 O ATOM 0 H GLU A 63 4.172 3.361 -10.847 1.00 0.00 H new ATOM 0 HA GLU A 63 3.951 3.081 -13.617 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.560 5.497 -11.783 1.00 0.00 H new ATOM 0 HB3 GLU A 63 2.912 5.356 -13.406 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.248 3.108 -11.535 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.519 4.657 -11.158 1.00 0.00 H new ATOM 969 N LYS A 64 6.166 5.357 -12.695 1.00 0.00 N ATOM 970 CA LYS A 64 7.340 6.114 -13.116 1.00 0.00 C ATOM 971 C LYS A 64 8.410 5.189 -13.678 1.00 0.00 C ATOM 972 O LYS A 64 8.800 5.318 -14.835 1.00 0.00 O ATOM 973 CB LYS A 64 7.928 6.898 -11.943 1.00 0.00 C ATOM 974 CG LYS A 64 7.029 8.059 -11.526 1.00 0.00 C ATOM 975 CD LYS A 64 7.718 8.822 -10.398 1.00 0.00 C ATOM 976 CE LYS A 64 6.847 9.993 -9.945 1.00 0.00 C ATOM 977 NZ LYS A 64 7.545 10.813 -8.933 1.00 0.00 N1+ ATOM 0 H LYS A 64 5.902 5.513 -11.722 1.00 0.00 H new ATOM 0 HA LYS A 64 7.020 6.808 -13.893 1.00 0.00 H new ATOM 0 HB2 LYS A 64 8.073 6.228 -11.095 1.00 0.00 H new ATOM 0 HB3 LYS A 64 8.911 7.281 -12.218 1.00 0.00 H new ATOM 0 HG2 LYS A 64 6.845 8.719 -12.373 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.059 7.688 -11.195 1.00 0.00 H new ATOM 0 HD2 LYS A 64 7.906 8.153 -9.558 1.00 0.00 H new ATOM 0 HD3 LYS A 64 8.687 9.189 -10.736 1.00 0.00 H new ATOM 0 HE2 LYS A 64 6.588 10.612 -10.804 1.00 0.00 H new ATOM 0 HE3 LYS A 64 5.912 9.616 -9.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 6.892 11.529 -8.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 7.874 10.202 -8.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 8.361 11.286 -9.372 1.00 0.00 H new ATOM 991 N ALA A 65 8.883 4.259 -12.846 1.00 0.00 N ATOM 992 CA ALA A 65 9.960 3.356 -13.212 1.00 0.00 C ATOM 993 C ALA A 65 9.632 2.591 -14.495 1.00 0.00 C ATOM 994 O ALA A 65 10.520 2.372 -15.315 1.00 0.00 O ATOM 995 CB ALA A 65 10.250 2.419 -12.047 1.00 0.00 C ATOM 0 H ALA A 65 8.526 4.116 -11.901 1.00 0.00 H new ATOM 0 HA ALA A 65 10.859 3.936 -13.421 1.00 0.00 H new ATOM 0 HB1 ALA A 65 11.058 1.740 -12.319 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.545 3.003 -11.175 1.00 0.00 H new ATOM 0 HB3 ALA A 65 9.355 1.843 -11.812 1.00 0.00 H new ATOM 1001 N LEU A 66 8.367 2.190 -14.675 1.00 0.00 N ATOM 1002 CA LEU A 66 7.912 1.534 -15.892 1.00 0.00 C ATOM 1003 C LEU A 66 8.261 2.429 -17.080 1.00 0.00 C ATOM 1004 O LEU A 66 9.119 2.060 -17.886 1.00 0.00 O ATOM 1005 CB LEU A 66 6.401 1.269 -15.769 1.00 0.00 C ATOM 1006 CG LEU A 66 5.660 1.061 -17.095 1.00 0.00 C ATOM 1007 CD1 LEU A 66 6.148 -0.173 -17.846 1.00 0.00 C ATOM 1008 CD2 LEU A 66 4.177 0.874 -16.799 1.00 0.00 C ATOM 0 H LEU A 66 7.635 2.315 -13.976 1.00 0.00 H new ATOM 0 HA LEU A 66 8.402 0.573 -16.046 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.254 0.386 -15.147 1.00 0.00 H new ATOM 0 HB3 LEU A 66 5.944 2.108 -15.244 1.00 0.00 H new ATOM 0 HG LEU A 66 5.847 1.936 -17.718 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.592 -0.275 -18.778 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.210 -0.068 -18.067 1.00 0.00 H new ATOM 0 HD13 LEU A 66 5.991 -1.059 -17.231 1.00 0.00 H new ATOM 0 HD21 LEU A 66 3.636 0.725 -17.733 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.041 0.003 -16.158 1.00 0.00 H new ATOM 0 HD23 LEU A 66 3.792 1.760 -16.294 1.00 0.00 H new ATOM 1020 N ARG A 67 7.611 3.599 -17.200 1.00 0.00 N ATOM 1021 CA ARG A 67 7.824 4.438 -18.378 1.00 0.00 C ATOM 1022 C ARG A 67 9.305 4.742 -18.540 1.00 0.00 C ATOM 1023 O ARG A 67 9.825 4.776 -19.652 1.00 0.00 O ATOM 1024 CB ARG A 67 7.057 5.761 -18.270 1.00 0.00 C ATOM 1025 CG ARG A 67 5.602 5.659 -18.718 1.00 0.00 C ATOM 1026 CD ARG A 67 4.785 4.988 -17.630 1.00 0.00 C ATOM 1027 NE ARG A 67 3.372 4.891 -18.000 1.00 0.00 N ATOM 1028 CZ ARG A 67 2.439 4.436 -17.162 1.00 0.00 C ATOM 1029 NH1 ARG A 67 2.778 4.071 -15.931 1.00 0.00 N1+ ATOM 1030 NH2 ARG A 67 1.166 4.348 -17.549 1.00 0.00 N ATOM 0 H ARG A 67 6.954 3.972 -16.515 1.00 0.00 H new ATOM 0 HA ARG A 67 7.455 3.888 -19.244 1.00 0.00 H new ATOM 0 HB2 ARG A 67 7.087 6.106 -17.237 1.00 0.00 H new ATOM 0 HB3 ARG A 67 7.563 6.515 -18.873 1.00 0.00 H new ATOM 0 HG2 ARG A 67 5.204 6.652 -18.927 1.00 0.00 H new ATOM 0 HG3 ARG A 67 5.534 5.087 -19.644 1.00 0.00 H new ATOM 0 HD2 ARG A 67 5.181 3.991 -17.439 1.00 0.00 H new ATOM 0 HD3 ARG A 67 4.881 5.552 -16.702 1.00 0.00 H new ATOM 0 HE ARG A 67 3.090 5.183 -18.936 1.00 0.00 H new ATOM 0 HH11 ARG A 67 3.750 4.139 -15.628 1.00 0.00 H new ATOM 0 HH12 ARG A 67 2.067 3.723 -15.288 1.00 0.00 H new ATOM 0 HH21 ARG A 67 0.899 4.630 -18.492 1.00 0.00 H new ATOM 0 HH22 ARG A 67 0.459 3.999 -16.902 1.00 0.00 H new ATOM 1044 N SER A 68 9.971 4.955 -17.407 1.00 0.00 N ATOM 1045 CA SER A 68 11.393 5.221 -17.369 1.00 0.00 C ATOM 1046 C SER A 68 12.241 4.061 -17.897 1.00 0.00 C ATOM 1047 O SER A 68 12.612 4.045 -19.070 1.00 0.00 O ATOM 1048 CB SER A 68 11.806 5.617 -15.956 1.00 0.00 C ATOM 1049 OG SER A 68 11.058 6.743 -15.557 1.00 0.00 O ATOM 0 H SER A 68 9.529 4.946 -16.488 1.00 0.00 H new ATOM 0 HA SER A 68 11.585 6.053 -18.047 1.00 0.00 H new ATOM 0 HB2 SER A 68 11.635 4.789 -15.268 1.00 0.00 H new ATOM 0 HB3 SER A 68 12.872 5.843 -15.925 1.00 0.00 H new ATOM 0 HG SER A 68 11.561 7.249 -14.885 1.00 0.00 H new ATOM 1055 N PHE A 69 12.551 3.091 -17.031 1.00 0.00 N ATOM 1056 CA PHE A 69 13.530 2.064 -17.356 1.00 0.00 C ATOM 1057 C PHE A 69 13.162 1.195 -18.564 1.00 0.00 C ATOM 1058 O PHE A 69 14.056 0.518 -19.070 1.00 0.00 O ATOM 1059 CB PHE A 69 13.914 1.209 -16.142 1.00 0.00 C ATOM 1060 CG PHE A 69 13.174 -0.100 -15.991 1.00 0.00 C ATOM 1061 CD1 PHE A 69 13.611 -1.208 -16.737 1.00 0.00 C ATOM 1062 CD2 PHE A 69 12.083 -0.218 -15.122 1.00 0.00 C ATOM 1063 CE1 PHE A 69 12.922 -2.423 -16.649 1.00 0.00 C ATOM 1064 CE2 PHE A 69 11.403 -1.441 -15.023 1.00 0.00 C ATOM 1065 CZ PHE A 69 11.818 -2.539 -15.797 1.00 0.00 C ATOM 0 H PHE A 69 12.136 3.001 -16.104 1.00 0.00 H new ATOM 0 HA PHE A 69 14.415 2.624 -17.659 1.00 0.00 H new ATOM 0 HB2 PHE A 69 14.982 0.996 -16.196 1.00 0.00 H new ATOM 0 HB3 PHE A 69 13.753 1.800 -15.241 1.00 0.00 H new ATOM 0 HD1 PHE A 69 14.477 -1.122 -17.377 1.00 0.00 H new ATOM 0 HD2 PHE A 69 11.766 0.628 -14.531 1.00 0.00 H new ATOM 0 HE1 PHE A 69 13.242 -3.270 -17.238 1.00 0.00 H new ATOM 0 HE2 PHE A 69 10.562 -1.539 -14.353 1.00 0.00 H new ATOM 0 HZ PHE A 69 11.283 -3.475 -15.734 1.00 0.00 H new ATOM 1075 N VAL A 70 11.912 1.165 -19.059 1.00 0.00 N ATOM 1076 CA VAL A 70 11.676 0.407 -20.299 1.00 0.00 C ATOM 1077 C VAL A 70 12.586 0.862 -21.443 1.00 0.00 C ATOM 1078 O VAL A 70 12.713 0.156 -22.443 1.00 0.00 O ATOM 1079 CB VAL A 70 10.213 0.415 -20.751 1.00 0.00 C ATOM 1080 CG1 VAL A 70 9.364 -0.380 -19.761 1.00 0.00 C ATOM 1081 CG2 VAL A 70 9.697 1.836 -20.950 1.00 0.00 C ATOM 0 H VAL A 70 11.098 1.624 -18.652 1.00 0.00 H new ATOM 0 HA VAL A 70 11.929 -0.623 -20.047 1.00 0.00 H new ATOM 0 HB VAL A 70 10.140 -0.071 -21.724 1.00 0.00 H new ATOM 0 HG11 VAL A 70 8.324 -0.372 -20.086 1.00 0.00 H new ATOM 0 HG12 VAL A 70 9.723 -1.408 -19.718 1.00 0.00 H new ATOM 0 HG13 VAL A 70 9.439 0.072 -18.772 1.00 0.00 H new ATOM 0 HG21 VAL A 70 8.656 1.803 -21.271 1.00 0.00 H new ATOM 0 HG22 VAL A 70 9.771 2.385 -20.011 1.00 0.00 H new ATOM 0 HG23 VAL A 70 10.295 2.337 -21.711 1.00 0.00 H new ATOM 1091 N GLN A 71 13.212 2.036 -21.307 1.00 0.00 N ATOM 1092 CA GLN A 71 14.149 2.558 -22.286 1.00 0.00 C ATOM 1093 C GLN A 71 15.541 1.948 -22.091 1.00 0.00 C ATOM 1094 O GLN A 71 16.400 2.085 -22.963 1.00 0.00 O ATOM 1095 CB GLN A 71 14.211 4.080 -22.137 1.00 0.00 C ATOM 1096 CG GLN A 71 12.829 4.698 -22.381 1.00 0.00 C ATOM 1097 CD GLN A 71 12.817 6.185 -22.050 1.00 0.00 C ATOM 1098 OE1 GLN A 71 13.661 6.943 -22.519 1.00 0.00 O ATOM 1099 NE2 GLN A 71 11.856 6.613 -21.235 1.00 0.00 N ATOM 0 H GLN A 71 13.076 2.650 -20.504 1.00 0.00 H new ATOM 0 HA GLN A 71 13.810 2.294 -23.288 1.00 0.00 H new ATOM 0 HB2 GLN A 71 14.561 4.340 -21.138 1.00 0.00 H new ATOM 0 HB3 GLN A 71 14.931 4.492 -22.844 1.00 0.00 H new ATOM 0 HG2 GLN A 71 12.543 4.554 -23.423 1.00 0.00 H new ATOM 0 HG3 GLN A 71 12.086 4.183 -21.772 1.00 0.00 H new ATOM 0 HE21 GLN A 71 11.171 5.954 -20.864 1.00 0.00 H new ATOM 0 HE22 GLN A 71 11.804 7.600 -20.981 1.00 0.00 H new ATOM 1108 N PHE A 72 15.762 1.278 -20.954 1.00 0.00 N ATOM 1109 CA PHE A 72 17.023 0.640 -20.604 1.00 0.00 C ATOM 1110 C PHE A 72 16.777 -0.584 -19.709 1.00 0.00 C ATOM 1111 O PHE A 72 17.192 -0.608 -18.553 1.00 0.00 O ATOM 1112 CB PHE A 72 17.923 1.633 -19.872 1.00 0.00 C ATOM 1113 CG PHE A 72 18.171 2.930 -20.613 1.00 0.00 C ATOM 1114 CD1 PHE A 72 19.200 3.012 -21.566 1.00 0.00 C ATOM 1115 CD2 PHE A 72 17.372 4.055 -20.354 1.00 0.00 C ATOM 1116 CE1 PHE A 72 19.423 4.213 -22.257 1.00 0.00 C ATOM 1117 CE2 PHE A 72 17.600 5.254 -21.040 1.00 0.00 C ATOM 1118 CZ PHE A 72 18.624 5.335 -21.995 1.00 0.00 C ATOM 0 H PHE A 72 15.045 1.165 -20.237 1.00 0.00 H new ATOM 0 HA PHE A 72 17.511 0.314 -21.522 1.00 0.00 H new ATOM 0 HB2 PHE A 72 17.476 1.863 -18.905 1.00 0.00 H new ATOM 0 HB3 PHE A 72 18.882 1.155 -19.674 1.00 0.00 H new ATOM 0 HD1 PHE A 72 19.820 2.151 -21.767 1.00 0.00 H new ATOM 0 HD2 PHE A 72 16.579 3.995 -19.623 1.00 0.00 H new ATOM 0 HE1 PHE A 72 20.212 4.273 -22.992 1.00 0.00 H new ATOM 0 HE2 PHE A 72 16.986 6.118 -20.833 1.00 0.00 H new ATOM 0 HZ PHE A 72 18.797 6.259 -22.527 1.00 0.00 H new ATOM 1128 N PRO A 73 16.103 -1.617 -20.234 1.00 0.00 N ATOM 1129 CA PRO A 73 15.799 -2.849 -19.521 1.00 0.00 C ATOM 1130 C PRO A 73 17.037 -3.738 -19.353 1.00 0.00 C ATOM 1131 O PRO A 73 16.940 -4.817 -18.768 1.00 0.00 O ATOM 1132 CB PRO A 73 14.745 -3.539 -20.388 1.00 0.00 C ATOM 1133 CG PRO A 73 15.122 -3.094 -21.799 1.00 0.00 C ATOM 1134 CD PRO A 73 15.590 -1.657 -21.585 1.00 0.00 C ATOM 0 HA PRO A 73 15.449 -2.652 -18.508 1.00 0.00 H new ATOM 0 HB2 PRO A 73 14.782 -4.623 -20.283 1.00 0.00 H new ATOM 0 HB3 PRO A 73 13.735 -3.227 -20.122 1.00 0.00 H new ATOM 0 HG2 PRO A 73 15.909 -3.717 -22.223 1.00 0.00 H new ATOM 0 HG3 PRO A 73 14.273 -3.146 -22.480 1.00 0.00 H new ATOM 0 HD2 PRO A 73 16.360 -1.383 -22.306 1.00 0.00 H new ATOM 0 HD3 PRO A 73 14.768 -0.953 -21.714 1.00 0.00 H new