USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 341 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 34 SER OG : rot 80:sc= -0.483 USER MOD Set 1.2: A 37 THR OG1 : rot 131:sc= 1.14 USER MOD Set 2.1: A 3 ASN : amide:sc= -1.49 K(o=-3.2,f=-6.1!) USER MOD Set 2.2: A 7 ASN : amide:sc= -1.7 K(o=-3.2,f=-1.7) USER MOD Single : A 1 ALA N :NH3+ -116:sc= 0.138 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ -148:sc= -0.0165 (180deg=-1.16) USER MOD Single : A 23 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.276) USER MOD Single : A 24 THR OG1 : rot 43:sc= 0.417! USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -43:sc= 0.35 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 167:sc=-0.00231 (180deg=-0.241) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -3.52! K(o=-3.5!,f=-1.9) USER MOD Single : A 46 HIS : no HD1:sc= -0.978 K(o=-0.98,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.079 -21.547 6.015 1.00 0.00 N ATOM 2 CA ALA A 1 11.070 -20.153 6.540 1.00 0.00 C ATOM 3 C ALA A 1 10.714 -19.190 5.412 1.00 0.00 C ATOM 4 O ALA A 1 10.688 -19.573 4.241 1.00 0.00 O ATOM 5 CB ALA A 1 12.453 -19.813 7.100 1.00 0.00 C ATOM 0 H1 ALA A 1 10.332 -22.099 6.483 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.908 -21.533 4.989 1.00 0.00 H new ATOM 0 H3 ALA A 1 12.003 -21.984 6.206 1.00 0.00 H new ATOM 0 HA ALA A 1 10.330 -20.063 7.335 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.449 -18.793 7.485 1.00 0.00 H new ATOM 0 HB2 ALA A 1 12.699 -20.504 7.906 1.00 0.00 H new ATOM 0 HB3 ALA A 1 13.197 -19.899 6.308 1.00 0.00 H new ATOM 10 N ASP A 2 10.441 -17.941 5.771 1.00 0.00 N ATOM 11 CA ASP A 2 10.087 -16.931 4.779 1.00 0.00 C ATOM 12 C ASP A 2 10.542 -15.548 5.235 1.00 0.00 C ATOM 13 O ASP A 2 11.666 -15.378 5.705 1.00 0.00 O ATOM 14 CB ASP A 2 8.572 -16.926 4.559 1.00 0.00 C ATOM 15 CG ASP A 2 7.865 -16.454 5.826 1.00 0.00 C ATOM 16 OD1 ASP A 2 8.050 -17.085 6.854 1.00 0.00 O ATOM 17 OD2 ASP A 2 7.149 -15.471 5.749 1.00 0.00 O ATOM 0 H ASP A 2 10.457 -17.604 6.734 1.00 0.00 H new ATOM 0 HA ASP A 2 10.590 -17.175 3.843 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.319 -16.271 3.725 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.231 -17.927 4.293 1.00 0.00 H new ATOM 22 N ASN A 3 9.660 -14.564 5.092 1.00 0.00 N ATOM 23 CA ASN A 3 9.981 -13.199 5.495 1.00 0.00 C ATOM 24 C ASN A 3 11.252 -12.719 4.800 1.00 0.00 C ATOM 25 O ASN A 3 12.309 -12.616 5.422 1.00 0.00 O ATOM 26 CB ASN A 3 10.170 -13.133 7.012 1.00 0.00 C ATOM 27 CG ASN A 3 10.163 -11.681 7.475 1.00 0.00 C ATOM 28 OD1 ASN A 3 9.123 -11.165 7.886 1.00 0.00 O ATOM 29 ND2 ASN A 3 11.267 -10.987 7.433 1.00 0.00 N ATOM 0 H ASN A 3 8.725 -14.684 4.703 1.00 0.00 H new ATOM 0 HA ASN A 3 9.155 -12.551 5.204 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.374 -13.686 7.510 1.00 0.00 H new ATOM 0 HB3 ASN A 3 11.111 -13.608 7.291 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.270 -10.015 7.741 1.00 0.00 H new ATOM 0 HD22 ASN A 3 12.127 -11.417 7.092 1.00 0.00 H new ATOM 36 N LYS A 4 11.139 -12.425 3.507 1.00 0.00 N ATOM 37 CA LYS A 4 12.284 -11.958 2.734 1.00 0.00 C ATOM 38 C LYS A 4 11.906 -10.733 1.897 1.00 0.00 C ATOM 39 O LYS A 4 11.569 -9.682 2.441 1.00 0.00 O ATOM 40 CB LYS A 4 12.789 -13.087 1.829 1.00 0.00 C ATOM 41 CG LYS A 4 11.599 -13.784 1.166 1.00 0.00 C ATOM 42 CD LYS A 4 12.105 -14.828 0.169 1.00 0.00 C ATOM 43 CE LYS A 4 10.970 -15.792 -0.175 1.00 0.00 C ATOM 44 NZ LYS A 4 11.000 -16.948 0.765 1.00 0.00 N ATOM 0 H LYS A 4 10.271 -12.502 2.976 1.00 0.00 H new ATOM 0 HA LYS A 4 13.079 -11.667 3.421 1.00 0.00 H new ATOM 0 HB2 LYS A 4 13.458 -12.685 1.068 1.00 0.00 H new ATOM 0 HB3 LYS A 4 13.365 -13.805 2.413 1.00 0.00 H new ATOM 0 HG2 LYS A 4 10.976 -14.261 1.923 1.00 0.00 H new ATOM 0 HG3 LYS A 4 10.974 -13.051 0.655 1.00 0.00 H new ATOM 0 HD2 LYS A 4 12.468 -14.338 -0.735 1.00 0.00 H new ATOM 0 HD3 LYS A 4 12.946 -15.376 0.594 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.010 -15.280 -0.108 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.074 -16.142 -1.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.228 -17.605 0.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.912 -17.441 0.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.881 -16.606 1.740 1.00 0.00 H new ATOM 58 N CYS A 5 11.966 -10.873 0.577 1.00 0.00 N ATOM 59 CA CYS A 5 11.626 -9.773 -0.318 1.00 0.00 C ATOM 60 C CYS A 5 10.114 -9.611 -0.419 1.00 0.00 C ATOM 61 O CYS A 5 9.606 -8.998 -1.358 1.00 0.00 O ATOM 62 CB CYS A 5 12.208 -10.043 -1.704 1.00 0.00 C ATOM 63 SG CYS A 5 14.009 -9.874 -1.647 1.00 0.00 S ATOM 0 H CYS A 5 12.245 -11.733 0.105 1.00 0.00 H new ATOM 0 HA CYS A 5 12.048 -8.852 0.084 1.00 0.00 H new ATOM 0 HB2 CYS A 5 11.937 -11.045 -2.035 1.00 0.00 H new ATOM 0 HB3 CYS A 5 11.789 -9.344 -2.428 1.00 0.00 H new ATOM 68 N GLU A 6 9.403 -10.170 0.555 1.00 0.00 N ATOM 69 CA GLU A 6 7.945 -10.089 0.575 1.00 0.00 C ATOM 70 C GLU A 6 7.453 -9.627 1.943 1.00 0.00 C ATOM 71 O GLU A 6 6.250 -9.566 2.191 1.00 0.00 O ATOM 72 CB GLU A 6 7.339 -11.456 0.246 1.00 0.00 C ATOM 73 CG GLU A 6 7.923 -12.521 1.178 1.00 0.00 C ATOM 74 CD GLU A 6 6.819 -13.120 2.043 1.00 0.00 C ATOM 75 OE1 GLU A 6 6.149 -14.024 1.571 1.00 0.00 O ATOM 76 OE2 GLU A 6 6.660 -12.665 3.164 1.00 0.00 O ATOM 0 H GLU A 6 9.810 -10.682 1.338 1.00 0.00 H new ATOM 0 HA GLU A 6 7.630 -9.364 -0.176 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.255 -11.419 0.355 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.546 -11.715 -0.792 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.403 -13.305 0.592 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.693 -12.079 1.811 1.00 0.00 H new ATOM 83 N ASN A 7 8.392 -9.300 2.826 1.00 0.00 N ATOM 84 CA ASN A 7 8.039 -8.844 4.165 1.00 0.00 C ATOM 85 C ASN A 7 7.638 -7.372 4.140 1.00 0.00 C ATOM 86 O ASN A 7 6.600 -6.992 4.680 1.00 0.00 O ATOM 87 CB ASN A 7 9.222 -9.038 5.113 1.00 0.00 C ATOM 88 CG ASN A 7 8.817 -8.670 6.536 1.00 0.00 C ATOM 89 OD1 ASN A 7 9.530 -7.931 7.214 1.00 0.00 O ATOM 90 ND2 ASN A 7 7.706 -9.145 7.032 1.00 0.00 N ATOM 0 H ASN A 7 9.394 -9.342 2.640 1.00 0.00 H new ATOM 0 HA ASN A 7 7.193 -9.434 4.518 1.00 0.00 H new ATOM 0 HB2 ASN A 7 9.560 -10.074 5.079 1.00 0.00 H new ATOM 0 HB3 ASN A 7 10.060 -8.419 4.793 1.00 0.00 H new ATOM 0 HD21 ASN A 7 7.428 -8.904 7.983 1.00 0.00 H new ATOM 0 HD22 ASN A 7 7.117 -9.757 6.468 1.00 0.00 H new ATOM 97 N SER A 8 8.468 -6.548 3.508 1.00 0.00 N ATOM 98 CA SER A 8 8.188 -5.121 3.418 1.00 0.00 C ATOM 99 C SER A 8 8.657 -4.576 2.075 1.00 0.00 C ATOM 100 O SER A 8 9.536 -5.153 1.432 1.00 0.00 O ATOM 101 CB SER A 8 8.893 -4.377 4.551 1.00 0.00 C ATOM 102 OG SER A 8 7.962 -3.517 5.197 1.00 0.00 O ATOM 0 H SER A 8 9.333 -6.842 3.054 1.00 0.00 H new ATOM 0 HA SER A 8 7.112 -4.970 3.506 1.00 0.00 H new ATOM 0 HB2 SER A 8 9.307 -5.088 5.266 1.00 0.00 H new ATOM 0 HB3 SER A 8 9.728 -3.798 4.157 1.00 0.00 H new ATOM 0 HG SER A 8 8.410 -3.039 5.926 1.00 0.00 H new ATOM 108 N LEU A 9 8.064 -3.463 1.655 1.00 0.00 N ATOM 109 CA LEU A 9 8.427 -2.852 0.385 1.00 0.00 C ATOM 110 C LEU A 9 9.912 -2.503 0.366 1.00 0.00 C ATOM 111 O LEU A 9 10.586 -2.680 -0.648 1.00 0.00 O ATOM 112 CB LEU A 9 7.597 -1.582 0.159 1.00 0.00 C ATOM 113 CG LEU A 9 6.599 -1.797 -0.984 1.00 0.00 C ATOM 114 CD1 LEU A 9 7.356 -2.035 -2.294 1.00 0.00 C ATOM 115 CD2 LEU A 9 5.716 -3.009 -0.670 1.00 0.00 C ATOM 0 H LEU A 9 7.336 -2.970 2.172 1.00 0.00 H new ATOM 0 HA LEU A 9 8.222 -3.565 -0.413 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.063 -1.320 1.073 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.255 -0.746 -0.076 1.00 0.00 H new ATOM 0 HG LEU A 9 5.973 -0.911 -1.089 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.643 -2.187 -3.104 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.979 -1.169 -2.517 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.986 -2.919 -2.195 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.006 -3.162 -1.483 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.340 -3.896 -0.562 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.172 -2.832 0.258 1.00 0.00 H new ATOM 127 N ARG A 10 10.413 -2.011 1.491 1.00 0.00 N ATOM 128 CA ARG A 10 11.818 -1.642 1.590 1.00 0.00 C ATOM 129 C ARG A 10 12.707 -2.818 1.203 1.00 0.00 C ATOM 130 O ARG A 10 13.642 -2.669 0.417 1.00 0.00 O ATOM 131 CB ARG A 10 12.139 -1.205 3.018 1.00 0.00 C ATOM 132 CG ARG A 10 11.262 -0.009 3.395 1.00 0.00 C ATOM 133 CD ARG A 10 11.618 0.462 4.806 1.00 0.00 C ATOM 134 NE ARG A 10 12.932 1.095 4.810 1.00 0.00 N ATOM 135 CZ ARG A 10 13.126 2.283 4.246 1.00 0.00 C ATOM 136 NH1 ARG A 10 12.129 2.904 3.676 1.00 0.00 N ATOM 137 NH2 ARG A 10 14.311 2.828 4.262 1.00 0.00 N ATOM 0 H ARG A 10 9.872 -1.859 2.342 1.00 0.00 H new ATOM 0 HA ARG A 10 12.010 -0.816 0.905 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.965 -2.029 3.710 1.00 0.00 H new ATOM 0 HB3 ARG A 10 13.192 -0.937 3.100 1.00 0.00 H new ATOM 0 HG2 ARG A 10 11.409 0.802 2.682 1.00 0.00 H new ATOM 0 HG3 ARG A 10 10.209 -0.288 3.348 1.00 0.00 H new ATOM 0 HD2 ARG A 10 10.866 1.166 5.163 1.00 0.00 H new ATOM 0 HD3 ARG A 10 11.612 -0.385 5.492 1.00 0.00 H new ATOM 0 HE ARG A 10 13.716 0.617 5.254 1.00 0.00 H new ATOM 0 HH11 ARG A 10 11.203 2.478 3.664 1.00 0.00 H new ATOM 0 HH12 ARG A 10 12.277 3.816 3.243 1.00 0.00 H new ATOM 0 HH21 ARG A 10 15.090 2.343 4.707 1.00 0.00 H new ATOM 0 HH22 ARG A 10 14.459 3.740 3.829 1.00 0.00 H new ATOM 151 N ARG A 11 12.412 -3.986 1.762 1.00 0.00 N ATOM 152 CA ARG A 11 13.195 -5.181 1.470 1.00 0.00 C ATOM 153 C ARG A 11 13.205 -5.464 -0.028 1.00 0.00 C ATOM 154 O ARG A 11 14.268 -5.608 -0.634 1.00 0.00 O ATOM 155 CB ARG A 11 12.609 -6.384 2.212 1.00 0.00 C ATOM 156 CG ARG A 11 12.453 -6.040 3.696 1.00 0.00 C ATOM 157 CD ARG A 11 13.240 -7.045 4.540 1.00 0.00 C ATOM 158 NE ARG A 11 13.182 -6.673 5.948 1.00 0.00 N ATOM 159 CZ ARG A 11 13.678 -7.469 6.890 1.00 0.00 C ATOM 160 NH1 ARG A 11 14.232 -8.603 6.559 1.00 0.00 N ATOM 161 NH2 ARG A 11 13.618 -7.113 8.144 1.00 0.00 N ATOM 0 H ARG A 11 11.642 -4.131 2.415 1.00 0.00 H new ATOM 0 HA ARG A 11 14.219 -5.010 1.803 1.00 0.00 H new ATOM 0 HB2 ARG A 11 11.642 -6.652 1.786 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.260 -7.250 2.095 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.814 -5.029 3.885 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.400 -6.060 3.976 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.830 -8.046 4.403 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.277 -7.077 4.207 1.00 0.00 H new ATOM 0 HE ARG A 11 12.754 -5.787 6.215 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.284 -8.878 5.578 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.613 -9.214 7.281 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.190 -6.224 8.402 1.00 0.00 H new ATOM 0 HH22 ARG A 11 13.999 -7.724 8.866 1.00 0.00 H new ATOM 175 N GLU A 12 12.018 -5.545 -0.619 1.00 0.00 N ATOM 176 CA GLU A 12 11.906 -5.814 -2.046 1.00 0.00 C ATOM 177 C GLU A 12 12.727 -4.812 -2.847 1.00 0.00 C ATOM 178 O GLU A 12 13.426 -5.181 -3.790 1.00 0.00 O ATOM 179 CB GLU A 12 10.438 -5.737 -2.476 1.00 0.00 C ATOM 180 CG GLU A 12 10.325 -6.007 -3.979 1.00 0.00 C ATOM 181 CD GLU A 12 8.955 -6.597 -4.302 1.00 0.00 C ATOM 182 OE1 GLU A 12 8.601 -7.590 -3.686 1.00 0.00 O ATOM 183 OE2 GLU A 12 8.283 -6.050 -5.160 1.00 0.00 O ATOM 0 H GLU A 12 11.127 -5.429 -0.136 1.00 0.00 H new ATOM 0 HA GLU A 12 12.290 -6.815 -2.240 1.00 0.00 H new ATOM 0 HB2 GLU A 12 9.848 -6.466 -1.921 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.032 -4.753 -2.242 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.472 -5.081 -4.535 1.00 0.00 H new ATOM 0 HG3 GLU A 12 11.110 -6.695 -4.293 1.00 0.00 H new ATOM 190 N ILE A 13 12.644 -3.545 -2.465 1.00 0.00 N ATOM 191 CA ILE A 13 13.386 -2.502 -3.158 1.00 0.00 C ATOM 192 C ILE A 13 14.881 -2.686 -2.944 1.00 0.00 C ATOM 193 O ILE A 13 15.666 -2.640 -3.891 1.00 0.00 O ATOM 194 CB ILE A 13 12.956 -1.129 -2.645 1.00 0.00 C ATOM 195 CG1 ILE A 13 11.472 -0.914 -2.952 1.00 0.00 C ATOM 196 CG2 ILE A 13 13.776 -0.043 -3.339 1.00 0.00 C ATOM 197 CD1 ILE A 13 10.894 0.123 -1.988 1.00 0.00 C ATOM 0 H ILE A 13 12.075 -3.217 -1.685 1.00 0.00 H new ATOM 0 HA ILE A 13 13.172 -2.571 -4.225 1.00 0.00 H new ATOM 0 HB ILE A 13 13.120 -1.077 -1.569 1.00 0.00 H new ATOM 0 HG12 ILE A 13 11.348 -0.577 -3.981 1.00 0.00 H new ATOM 0 HG13 ILE A 13 10.930 -1.855 -2.857 1.00 0.00 H new ATOM 0 HG21 ILE A 13 13.468 0.936 -2.972 1.00 0.00 H new ATOM 0 HG22 ILE A 13 14.834 -0.194 -3.126 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.612 -0.095 -4.415 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.837 0.275 -2.208 1.00 0.00 H new ATOM 0 HD12 ILE A 13 11.004 -0.232 -0.963 1.00 0.00 H new ATOM 0 HD13 ILE A 13 11.428 1.066 -2.105 1.00 0.00 H new ATOM 209 N ALA A 14 15.266 -2.898 -1.697 1.00 0.00 N ATOM 210 CA ALA A 14 16.666 -3.096 -1.369 1.00 0.00 C ATOM 211 C ALA A 14 17.306 -4.078 -2.335 1.00 0.00 C ATOM 212 O ALA A 14 18.036 -3.686 -3.244 1.00 0.00 O ATOM 213 CB ALA A 14 16.791 -3.629 0.046 1.00 0.00 C ATOM 0 H ALA A 14 14.632 -2.937 -0.899 1.00 0.00 H new ATOM 0 HA ALA A 14 17.179 -2.137 -1.448 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.844 -3.776 0.288 1.00 0.00 H new ATOM 0 HB2 ALA A 14 16.355 -2.914 0.744 1.00 0.00 H new ATOM 0 HB3 ALA A 14 16.264 -4.580 0.124 1.00 0.00 H new ATOM 219 N CYS A 15 17.017 -5.359 -2.128 1.00 0.00 N ATOM 220 CA CYS A 15 17.562 -6.410 -2.981 1.00 0.00 C ATOM 221 C CYS A 15 17.252 -6.115 -4.442 1.00 0.00 C ATOM 222 O CYS A 15 18.031 -6.465 -5.330 1.00 0.00 O ATOM 223 CB CYS A 15 16.977 -7.770 -2.582 1.00 0.00 C ATOM 224 SG CYS A 15 18.288 -8.810 -1.891 1.00 0.00 S ATOM 0 H CYS A 15 16.410 -5.694 -1.379 1.00 0.00 H new ATOM 0 HA CYS A 15 18.644 -6.441 -2.851 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.181 -7.635 -1.850 1.00 0.00 H new ATOM 0 HB3 CYS A 15 16.532 -8.256 -3.451 1.00 0.00 H new ATOM 229 N GLY A 16 16.117 -5.468 -4.682 1.00 0.00 N ATOM 230 CA GLY A 16 15.721 -5.124 -6.041 1.00 0.00 C ATOM 231 C GLY A 16 16.769 -4.235 -6.698 1.00 0.00 C ATOM 232 O GLY A 16 17.668 -4.725 -7.380 1.00 0.00 O ATOM 0 H GLY A 16 15.460 -5.173 -3.959 1.00 0.00 H new ATOM 0 HA2 GLY A 16 15.588 -6.033 -6.628 1.00 0.00 H new ATOM 0 HA3 GLY A 16 14.759 -4.611 -6.026 1.00 0.00 H new ATOM 236 N GLN A 17 16.650 -2.926 -6.479 1.00 0.00 N ATOM 237 CA GLN A 17 17.599 -1.970 -7.048 1.00 0.00 C ATOM 238 C GLN A 17 19.009 -2.552 -7.020 1.00 0.00 C ATOM 239 O GLN A 17 19.767 -2.436 -7.991 1.00 0.00 O ATOM 240 CB GLN A 17 17.554 -0.660 -6.260 1.00 0.00 C ATOM 241 CG GLN A 17 16.194 0.008 -6.472 1.00 0.00 C ATOM 242 CD GLN A 17 16.335 1.210 -7.403 1.00 0.00 C ATOM 243 OE1 GLN A 17 16.409 2.348 -6.940 1.00 0.00 O ATOM 244 NE2 GLN A 17 16.374 1.024 -8.695 1.00 0.00 N ATOM 0 H GLN A 17 15.911 -2.505 -5.916 1.00 0.00 H new ATOM 0 HA GLN A 17 17.323 -1.769 -8.083 1.00 0.00 H new ATOM 0 HB2 GLN A 17 17.716 -0.854 -5.200 1.00 0.00 H new ATOM 0 HB3 GLN A 17 18.354 0.004 -6.589 1.00 0.00 H new ATOM 0 HG2 GLN A 17 15.491 -0.709 -6.896 1.00 0.00 H new ATOM 0 HG3 GLN A 17 15.784 0.327 -5.514 1.00 0.00 H new ATOM 0 HE21 GLN A 17 16.313 0.080 -9.076 1.00 0.00 H new ATOM 0 HE22 GLN A 17 16.466 1.823 -9.323 1.00 0.00 H new ATOM 253 N CYS A 18 19.344 -3.200 -5.904 1.00 0.00 N ATOM 254 CA CYS A 18 20.655 -3.819 -5.747 1.00 0.00 C ATOM 255 C CYS A 18 20.996 -4.693 -6.949 1.00 0.00 C ATOM 256 O CYS A 18 21.702 -4.263 -7.851 1.00 0.00 O ATOM 257 CB CYS A 18 20.693 -4.675 -4.468 1.00 0.00 C ATOM 258 SG CYS A 18 22.403 -5.142 -4.107 1.00 0.00 S ATOM 0 H CYS A 18 18.726 -3.308 -5.100 1.00 0.00 H new ATOM 0 HA CYS A 18 21.393 -3.020 -5.673 1.00 0.00 H new ATOM 0 HB2 CYS A 18 20.273 -4.117 -3.631 1.00 0.00 H new ATOM 0 HB3 CYS A 18 20.080 -5.567 -4.596 1.00 0.00 H new ATOM 263 N ARG A 19 20.505 -5.925 -6.948 1.00 0.00 N ATOM 264 CA ARG A 19 20.792 -6.852 -8.035 1.00 0.00 C ATOM 265 C ARG A 19 19.977 -6.522 -9.279 1.00 0.00 C ATOM 266 O ARG A 19 19.837 -7.361 -10.169 1.00 0.00 O ATOM 267 CB ARG A 19 20.479 -8.270 -7.588 1.00 0.00 C ATOM 268 CG ARG A 19 21.202 -8.556 -6.270 1.00 0.00 C ATOM 269 CD ARG A 19 22.721 -8.476 -6.477 1.00 0.00 C ATOM 270 NE ARG A 19 23.204 -7.121 -6.225 1.00 0.00 N ATOM 271 CZ ARG A 19 24.414 -6.896 -5.712 1.00 0.00 C ATOM 272 NH1 ARG A 19 25.209 -7.893 -5.423 1.00 0.00 N ATOM 273 NH2 ARG A 19 24.808 -5.671 -5.499 1.00 0.00 N ATOM 0 H ARG A 19 19.910 -6.304 -6.212 1.00 0.00 H new ATOM 0 HA ARG A 19 21.849 -6.761 -8.287 1.00 0.00 H new ATOM 0 HB2 ARG A 19 19.404 -8.394 -7.461 1.00 0.00 H new ATOM 0 HB3 ARG A 19 20.794 -8.982 -8.351 1.00 0.00 H new ATOM 0 HG2 ARG A 19 20.892 -7.837 -5.512 1.00 0.00 H new ATOM 0 HG3 ARG A 19 20.928 -9.545 -5.903 1.00 0.00 H new ATOM 0 HD2 ARG A 19 23.222 -9.176 -5.809 1.00 0.00 H new ATOM 0 HD3 ARG A 19 22.971 -8.773 -7.496 1.00 0.00 H new ATOM 0 HE ARG A 19 22.602 -6.328 -6.447 1.00 0.00 H new ATOM 0 HH11 ARG A 19 24.905 -8.852 -5.590 1.00 0.00 H new ATOM 0 HH12 ARG A 19 26.133 -7.711 -5.031 1.00 0.00 H new ATOM 0 HH21 ARG A 19 24.191 -4.890 -5.725 1.00 0.00 H new ATOM 0 HH22 ARG A 19 25.733 -5.494 -5.107 1.00 0.00 H new ATOM 287 N ASP A 20 19.453 -5.304 -9.336 1.00 0.00 N ATOM 288 CA ASP A 20 18.665 -4.879 -10.484 1.00 0.00 C ATOM 289 C ASP A 20 19.384 -3.766 -11.234 1.00 0.00 C ATOM 290 O ASP A 20 18.986 -3.404 -12.345 1.00 0.00 O ATOM 291 CB ASP A 20 17.289 -4.397 -10.028 1.00 0.00 C ATOM 292 CG ASP A 20 16.437 -4.002 -11.228 1.00 0.00 C ATOM 293 OD1 ASP A 20 16.672 -2.937 -11.775 1.00 0.00 O ATOM 294 OD2 ASP A 20 15.555 -4.769 -11.581 1.00 0.00 O ATOM 0 H ASP A 20 19.558 -4.599 -8.607 1.00 0.00 H new ATOM 0 HA ASP A 20 18.538 -5.729 -11.154 1.00 0.00 H new ATOM 0 HB2 ASP A 20 16.790 -5.185 -9.464 1.00 0.00 H new ATOM 0 HB3 ASP A 20 17.400 -3.545 -9.357 1.00 0.00 H new ATOM 299 N LYS A 21 20.450 -3.236 -10.632 1.00 0.00 N ATOM 300 CA LYS A 21 21.222 -2.175 -11.272 1.00 0.00 C ATOM 301 C LYS A 21 22.605 -2.695 -11.645 1.00 0.00 C ATOM 302 O LYS A 21 23.227 -2.205 -12.589 1.00 0.00 O ATOM 303 CB LYS A 21 21.339 -0.963 -10.339 1.00 0.00 C ATOM 304 CG LYS A 21 22.284 -1.288 -9.186 1.00 0.00 C ATOM 305 CD LYS A 21 22.211 -0.191 -8.128 1.00 0.00 C ATOM 306 CE LYS A 21 23.559 -0.085 -7.419 1.00 0.00 C ATOM 307 NZ LYS A 21 23.482 0.961 -6.365 1.00 0.00 N ATOM 0 H LYS A 21 20.793 -3.521 -9.715 1.00 0.00 H new ATOM 0 HA LYS A 21 20.707 -1.860 -12.180 1.00 0.00 H new ATOM 0 HB2 LYS A 21 21.710 -0.100 -10.893 1.00 0.00 H new ATOM 0 HB3 LYS A 21 20.356 -0.695 -9.951 1.00 0.00 H new ATOM 0 HG2 LYS A 21 22.017 -2.248 -8.745 1.00 0.00 H new ATOM 0 HG3 LYS A 21 23.305 -1.380 -9.556 1.00 0.00 H new ATOM 0 HD2 LYS A 21 21.955 0.762 -8.592 1.00 0.00 H new ATOM 0 HD3 LYS A 21 21.425 -0.416 -7.408 1.00 0.00 H new ATOM 0 HE2 LYS A 21 23.826 -1.044 -6.976 1.00 0.00 H new ATOM 0 HE3 LYS A 21 24.341 0.163 -8.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 24.410 1.418 -6.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 22.773 1.673 -6.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 23.209 0.524 -5.462 1.00 0.00 H new ATOM 321 N VAL A 22 23.083 -3.695 -10.901 1.00 0.00 N ATOM 322 CA VAL A 22 24.393 -4.272 -11.175 1.00 0.00 C ATOM 323 C VAL A 22 24.251 -5.649 -11.825 1.00 0.00 C ATOM 324 O VAL A 22 24.558 -5.822 -13.004 1.00 0.00 O ATOM 325 CB VAL A 22 25.181 -4.401 -9.876 1.00 0.00 C ATOM 326 CG1 VAL A 22 26.086 -3.181 -9.688 1.00 0.00 C ATOM 327 CG2 VAL A 22 24.223 -4.503 -8.700 1.00 0.00 C ATOM 0 H VAL A 22 22.587 -4.115 -10.115 1.00 0.00 H new ATOM 0 HA VAL A 22 24.924 -3.613 -11.862 1.00 0.00 H new ATOM 0 HB VAL A 22 25.795 -5.301 -9.925 1.00 0.00 H new ATOM 0 HG11 VAL A 22 26.645 -3.282 -8.758 1.00 0.00 H new ATOM 0 HG12 VAL A 22 26.782 -3.112 -10.524 1.00 0.00 H new ATOM 0 HG13 VAL A 22 25.476 -2.278 -9.649 1.00 0.00 H new ATOM 0 HG21 VAL A 22 24.791 -4.595 -7.775 1.00 0.00 H new ATOM 0 HG22 VAL A 22 23.603 -3.608 -8.657 1.00 0.00 H new ATOM 0 HG23 VAL A 22 23.587 -5.380 -8.824 1.00 0.00 H new ATOM 337 N LYS A 23 23.786 -6.623 -11.047 1.00 0.00 N ATOM 338 CA LYS A 23 23.609 -7.979 -11.555 1.00 0.00 C ATOM 339 C LYS A 23 22.307 -8.093 -12.337 1.00 0.00 C ATOM 340 O LYS A 23 22.002 -7.246 -13.178 1.00 0.00 O ATOM 341 CB LYS A 23 23.601 -8.973 -10.393 1.00 0.00 C ATOM 342 CG LYS A 23 24.799 -8.703 -9.479 1.00 0.00 C ATOM 343 CD LYS A 23 26.093 -8.784 -10.288 1.00 0.00 C ATOM 344 CE LYS A 23 27.254 -9.140 -9.356 1.00 0.00 C ATOM 345 NZ LYS A 23 27.320 -8.148 -8.246 1.00 0.00 N ATOM 0 H LYS A 23 23.527 -6.499 -10.068 1.00 0.00 H new ATOM 0 HA LYS A 23 24.439 -8.209 -12.223 1.00 0.00 H new ATOM 0 HB2 LYS A 23 22.673 -8.882 -9.829 1.00 0.00 H new ATOM 0 HB3 LYS A 23 23.644 -9.993 -10.774 1.00 0.00 H new ATOM 0 HG2 LYS A 23 24.705 -7.718 -9.022 1.00 0.00 H new ATOM 0 HG3 LYS A 23 24.820 -9.430 -8.667 1.00 0.00 H new ATOM 0 HD2 LYS A 23 25.998 -9.535 -11.072 1.00 0.00 H new ATOM 0 HD3 LYS A 23 26.287 -7.831 -10.781 1.00 0.00 H new ATOM 0 HE2 LYS A 23 27.117 -10.144 -8.954 1.00 0.00 H new ATOM 0 HE3 LYS A 23 28.192 -9.144 -9.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 28.244 -8.216 -7.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 27.197 -7.189 -8.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 26.565 -8.345 -7.559 1.00 0.00 H new ATOM 359 N THR A 24 21.545 -9.144 -12.059 1.00 0.00 N ATOM 360 CA THR A 24 20.280 -9.358 -12.749 1.00 0.00 C ATOM 361 C THR A 24 19.244 -9.967 -11.807 1.00 0.00 C ATOM 362 O THR A 24 19.358 -9.862 -10.583 1.00 0.00 O ATOM 363 CB THR A 24 20.494 -10.286 -13.947 1.00 0.00 C ATOM 364 OG1 THR A 24 19.262 -10.470 -14.631 1.00 0.00 O ATOM 365 CG2 THR A 24 21.020 -11.638 -13.461 1.00 0.00 C ATOM 0 H THR A 24 21.779 -9.856 -11.367 1.00 0.00 H new ATOM 0 HA THR A 24 19.909 -8.393 -13.095 1.00 0.00 H new ATOM 0 HB THR A 24 21.221 -9.840 -14.626 1.00 0.00 H new ATOM 0 HG1 THR A 24 18.797 -9.610 -14.705 1.00 0.00 H new ATOM 0 HG21 THR A 24 21.172 -12.298 -14.315 1.00 0.00 H new ATOM 0 HG22 THR A 24 21.967 -11.494 -12.941 1.00 0.00 H new ATOM 0 HG23 THR A 24 20.296 -12.087 -12.780 1.00 0.00 H new ATOM 373 N ASP A 25 18.229 -10.602 -12.384 1.00 0.00 N ATOM 374 CA ASP A 25 17.177 -11.220 -11.587 1.00 0.00 C ATOM 375 C ASP A 25 17.707 -12.446 -10.845 1.00 0.00 C ATOM 376 O ASP A 25 17.393 -12.656 -9.674 1.00 0.00 O ATOM 377 CB ASP A 25 16.011 -11.632 -12.486 1.00 0.00 C ATOM 378 CG ASP A 25 15.722 -10.529 -13.497 1.00 0.00 C ATOM 379 OD1 ASP A 25 16.025 -9.384 -13.199 1.00 0.00 O ATOM 380 OD2 ASP A 25 15.203 -10.843 -14.555 1.00 0.00 O ATOM 0 H ASP A 25 18.113 -10.702 -13.393 1.00 0.00 H new ATOM 0 HA ASP A 25 16.832 -10.490 -10.855 1.00 0.00 H new ATOM 0 HB2 ASP A 25 16.251 -12.560 -13.005 1.00 0.00 H new ATOM 0 HB3 ASP A 25 15.125 -11.825 -11.882 1.00 0.00 H new ATOM 385 N GLY A 26 18.508 -13.252 -11.534 1.00 0.00 N ATOM 386 CA GLY A 26 19.070 -14.451 -10.926 1.00 0.00 C ATOM 387 C GLY A 26 19.653 -14.138 -9.554 1.00 0.00 C ATOM 388 O GLY A 26 19.424 -14.870 -8.586 1.00 0.00 O ATOM 0 H GLY A 26 18.780 -13.098 -12.505 1.00 0.00 H new ATOM 0 HA2 GLY A 26 18.297 -15.214 -10.832 1.00 0.00 H new ATOM 0 HA3 GLY A 26 19.847 -14.862 -11.571 1.00 0.00 H new ATOM 392 N TYR A 27 20.404 -13.046 -9.474 1.00 0.00 N ATOM 393 CA TYR A 27 21.014 -12.647 -8.212 1.00 0.00 C ATOM 394 C TYR A 27 19.952 -12.171 -7.225 1.00 0.00 C ATOM 395 O TYR A 27 19.969 -12.547 -6.054 1.00 0.00 O ATOM 396 CB TYR A 27 22.026 -11.531 -8.446 1.00 0.00 C ATOM 397 CG TYR A 27 23.408 -12.122 -8.587 1.00 0.00 C ATOM 398 CD1 TYR A 27 24.198 -12.334 -7.449 1.00 0.00 C ATOM 399 CD2 TYR A 27 23.899 -12.465 -9.852 1.00 0.00 C ATOM 400 CE1 TYR A 27 25.479 -12.882 -7.579 1.00 0.00 C ATOM 401 CE2 TYR A 27 25.181 -13.014 -9.981 1.00 0.00 C ATOM 402 CZ TYR A 27 25.970 -13.224 -8.844 1.00 0.00 C ATOM 403 OH TYR A 27 27.233 -13.765 -8.971 1.00 0.00 O ATOM 0 H TYR A 27 20.604 -12.427 -10.259 1.00 0.00 H new ATOM 0 HA TYR A 27 21.522 -13.515 -7.792 1.00 0.00 H new ATOM 0 HB2 TYR A 27 21.765 -10.972 -9.345 1.00 0.00 H new ATOM 0 HB3 TYR A 27 22.004 -10.826 -7.615 1.00 0.00 H new ATOM 0 HD1 TYR A 27 23.818 -12.074 -6.472 1.00 0.00 H new ATOM 0 HD2 TYR A 27 23.289 -12.306 -10.729 1.00 0.00 H new ATOM 0 HE1 TYR A 27 26.089 -13.041 -6.702 1.00 0.00 H new ATOM 0 HE2 TYR A 27 25.561 -13.275 -10.958 1.00 0.00 H new ATOM 0 HH TYR A 27 27.418 -13.946 -9.916 1.00 0.00 H new ATOM 413 N PHE A 28 19.034 -11.339 -7.709 1.00 0.00 N ATOM 414 CA PHE A 28 17.967 -10.816 -6.859 1.00 0.00 C ATOM 415 C PHE A 28 17.309 -11.944 -6.073 1.00 0.00 C ATOM 416 O PHE A 28 17.038 -11.807 -4.881 1.00 0.00 O ATOM 417 CB PHE A 28 16.914 -10.111 -7.715 1.00 0.00 C ATOM 418 CG PHE A 28 15.666 -9.887 -6.898 1.00 0.00 C ATOM 419 CD1 PHE A 28 15.619 -8.848 -5.961 1.00 0.00 C ATOM 420 CD2 PHE A 28 14.554 -10.717 -7.080 1.00 0.00 C ATOM 421 CE1 PHE A 28 14.458 -8.640 -5.206 1.00 0.00 C ATOM 422 CE2 PHE A 28 13.394 -10.511 -6.324 1.00 0.00 C ATOM 423 CZ PHE A 28 13.347 -9.471 -5.387 1.00 0.00 C ATOM 0 H PHE A 28 19.006 -11.015 -8.676 1.00 0.00 H new ATOM 0 HA PHE A 28 18.403 -10.103 -6.159 1.00 0.00 H new ATOM 0 HB2 PHE A 28 17.302 -9.158 -8.075 1.00 0.00 H new ATOM 0 HB3 PHE A 28 16.683 -10.713 -8.594 1.00 0.00 H new ATOM 0 HD1 PHE A 28 16.477 -8.208 -5.821 1.00 0.00 H new ATOM 0 HD2 PHE A 28 14.591 -11.517 -7.804 1.00 0.00 H new ATOM 0 HE1 PHE A 28 14.420 -7.838 -4.484 1.00 0.00 H new ATOM 0 HE2 PHE A 28 12.537 -11.153 -6.463 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.452 -9.310 -4.804 1.00 0.00 H new ATOM 433 N TYR A 29 17.054 -13.059 -6.746 1.00 0.00 N ATOM 434 CA TYR A 29 16.428 -14.201 -6.092 1.00 0.00 C ATOM 435 C TYR A 29 17.373 -14.801 -5.057 1.00 0.00 C ATOM 436 O TYR A 29 16.973 -15.095 -3.932 1.00 0.00 O ATOM 437 CB TYR A 29 16.053 -15.259 -7.131 1.00 0.00 C ATOM 438 CG TYR A 29 14.709 -15.853 -6.781 1.00 0.00 C ATOM 439 CD1 TYR A 29 14.570 -16.636 -5.628 1.00 0.00 C ATOM 440 CD2 TYR A 29 13.602 -15.625 -7.608 1.00 0.00 C ATOM 441 CE1 TYR A 29 13.326 -17.189 -5.301 1.00 0.00 C ATOM 442 CE2 TYR A 29 12.357 -16.179 -7.281 1.00 0.00 C ATOM 443 CZ TYR A 29 12.221 -16.960 -6.128 1.00 0.00 C ATOM 444 OH TYR A 29 10.994 -17.506 -5.807 1.00 0.00 O ATOM 0 H TYR A 29 17.268 -13.197 -7.734 1.00 0.00 H new ATOM 0 HA TYR A 29 15.524 -13.862 -5.587 1.00 0.00 H new ATOM 0 HB2 TYR A 29 16.018 -14.812 -8.125 1.00 0.00 H new ATOM 0 HB3 TYR A 29 16.812 -16.041 -7.160 1.00 0.00 H new ATOM 0 HD1 TYR A 29 15.423 -16.813 -4.990 1.00 0.00 H new ATOM 0 HD2 TYR A 29 13.708 -15.022 -8.498 1.00 0.00 H new ATOM 0 HE1 TYR A 29 13.220 -17.792 -4.411 1.00 0.00 H new ATOM 0 HE2 TYR A 29 11.503 -16.003 -7.918 1.00 0.00 H new ATOM 0 HH TYR A 29 10.334 -17.249 -6.485 1.00 0.00 H new ATOM 454 N GLU A 30 18.631 -14.975 -5.448 1.00 0.00 N ATOM 455 CA GLU A 30 19.625 -15.539 -4.545 1.00 0.00 C ATOM 456 C GLU A 30 19.769 -14.676 -3.294 1.00 0.00 C ATOM 457 O GLU A 30 19.929 -15.195 -2.192 1.00 0.00 O ATOM 458 CB GLU A 30 20.979 -15.645 -5.249 1.00 0.00 C ATOM 459 CG GLU A 30 21.191 -17.077 -5.742 1.00 0.00 C ATOM 460 CD GLU A 30 20.001 -17.523 -6.586 1.00 0.00 C ATOM 461 OE1 GLU A 30 19.888 -17.057 -7.708 1.00 0.00 O ATOM 462 OE2 GLU A 30 19.223 -18.326 -6.100 1.00 0.00 O ATOM 0 H GLU A 30 18.983 -14.736 -6.375 1.00 0.00 H new ATOM 0 HA GLU A 30 19.290 -16.534 -4.251 1.00 0.00 H new ATOM 0 HB2 GLU A 30 21.019 -14.951 -6.089 1.00 0.00 H new ATOM 0 HB3 GLU A 30 21.779 -15.363 -4.564 1.00 0.00 H new ATOM 0 HG2 GLU A 30 22.106 -17.135 -6.331 1.00 0.00 H new ATOM 0 HG3 GLU A 30 21.316 -17.748 -4.892 1.00 0.00 H new ATOM 469 N CYS A 31 19.714 -13.354 -3.465 1.00 0.00 N ATOM 470 CA CYS A 31 19.846 -12.452 -2.340 1.00 0.00 C ATOM 471 C CYS A 31 18.588 -12.479 -1.478 1.00 0.00 C ATOM 472 O CYS A 31 18.666 -12.527 -0.252 1.00 0.00 O ATOM 473 CB CYS A 31 20.104 -11.041 -2.861 1.00 0.00 C ATOM 474 SG CYS A 31 18.536 -10.243 -3.287 1.00 0.00 S ATOM 0 H CYS A 31 19.580 -12.896 -4.366 1.00 0.00 H new ATOM 0 HA CYS A 31 20.684 -12.770 -1.720 1.00 0.00 H new ATOM 0 HB2 CYS A 31 20.626 -10.455 -2.105 1.00 0.00 H new ATOM 0 HB3 CYS A 31 20.751 -11.080 -3.737 1.00 0.00 H new ATOM 479 N CYS A 32 17.430 -12.451 -2.126 1.00 0.00 N ATOM 480 CA CYS A 32 16.167 -12.477 -1.405 1.00 0.00 C ATOM 481 C CYS A 32 16.148 -13.629 -0.407 1.00 0.00 C ATOM 482 O CYS A 32 15.603 -13.506 0.689 1.00 0.00 O ATOM 483 CB CYS A 32 15.013 -12.634 -2.391 1.00 0.00 C ATOM 484 SG CYS A 32 14.659 -11.038 -3.167 1.00 0.00 S ATOM 0 H CYS A 32 17.341 -12.411 -3.141 1.00 0.00 H new ATOM 0 HA CYS A 32 16.056 -11.539 -0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 32 15.269 -13.371 -3.152 1.00 0.00 H new ATOM 0 HB3 CYS A 32 14.127 -13.003 -1.874 1.00 0.00 H new ATOM 489 N THR A 33 16.741 -14.750 -0.797 1.00 0.00 N ATOM 490 CA THR A 33 16.783 -15.921 0.070 1.00 0.00 C ATOM 491 C THR A 33 17.916 -15.797 1.084 1.00 0.00 C ATOM 492 O THR A 33 17.729 -16.051 2.273 1.00 0.00 O ATOM 493 CB THR A 33 16.980 -17.189 -0.770 1.00 0.00 C ATOM 494 OG1 THR A 33 18.248 -17.139 -1.407 1.00 0.00 O ATOM 495 CG2 THR A 33 15.879 -17.294 -1.832 1.00 0.00 C ATOM 0 H THR A 33 17.197 -14.873 -1.701 1.00 0.00 H new ATOM 0 HA THR A 33 15.837 -15.986 0.607 1.00 0.00 H new ATOM 0 HB THR A 33 16.929 -18.061 -0.118 1.00 0.00 H new ATOM 0 HG1 THR A 33 18.402 -16.238 -1.760 1.00 0.00 H new ATOM 0 HG21 THR A 33 16.028 -18.198 -2.423 1.00 0.00 H new ATOM 0 HG22 THR A 33 14.905 -17.336 -1.344 1.00 0.00 H new ATOM 0 HG23 THR A 33 15.920 -16.423 -2.485 1.00 0.00 H new ATOM 503 N SER A 34 19.093 -15.403 0.605 1.00 0.00 N ATOM 504 CA SER A 34 20.251 -15.248 1.480 1.00 0.00 C ATOM 505 C SER A 34 20.115 -13.987 2.330 1.00 0.00 C ATOM 506 O SER A 34 19.556 -12.986 1.886 1.00 0.00 O ATOM 507 CB SER A 34 21.528 -15.168 0.646 1.00 0.00 C ATOM 508 OG SER A 34 21.723 -13.828 0.214 1.00 0.00 O ATOM 0 H SER A 34 19.269 -15.187 -0.376 1.00 0.00 H new ATOM 0 HA SER A 34 20.303 -16.114 2.140 1.00 0.00 H new ATOM 0 HB2 SER A 34 22.383 -15.500 1.235 1.00 0.00 H new ATOM 0 HB3 SER A 34 21.456 -15.833 -0.215 1.00 0.00 H new ATOM 0 HG SER A 34 22.113 -13.303 0.943 1.00 0.00 H new ATOM 514 N ASP A 35 20.633 -14.043 3.552 1.00 0.00 N ATOM 515 CA ASP A 35 20.562 -12.899 4.455 1.00 0.00 C ATOM 516 C ASP A 35 21.791 -12.008 4.293 1.00 0.00 C ATOM 517 O ASP A 35 21.671 -10.813 4.024 1.00 0.00 O ATOM 518 CB ASP A 35 20.465 -13.382 5.903 1.00 0.00 C ATOM 519 CG ASP A 35 19.145 -12.927 6.513 1.00 0.00 C ATOM 520 OD1 ASP A 35 19.022 -11.747 6.798 1.00 0.00 O ATOM 521 OD2 ASP A 35 18.275 -13.764 6.688 1.00 0.00 O ATOM 0 H ASP A 35 21.103 -14.861 3.938 1.00 0.00 H new ATOM 0 HA ASP A 35 19.674 -12.319 4.206 1.00 0.00 H new ATOM 0 HB2 ASP A 35 20.537 -14.469 5.939 1.00 0.00 H new ATOM 0 HB3 ASP A 35 21.299 -12.988 6.484 1.00 0.00 H new ATOM 526 N SER A 36 22.971 -12.597 4.462 1.00 0.00 N ATOM 527 CA SER A 36 24.216 -11.847 4.337 1.00 0.00 C ATOM 528 C SER A 36 24.155 -10.892 3.151 1.00 0.00 C ATOM 529 O SER A 36 24.513 -9.720 3.266 1.00 0.00 O ATOM 530 CB SER A 36 25.389 -12.810 4.156 1.00 0.00 C ATOM 531 OG SER A 36 26.553 -12.248 4.747 1.00 0.00 O ATOM 0 H SER A 36 23.091 -13.585 4.684 1.00 0.00 H new ATOM 0 HA SER A 36 24.358 -11.266 5.248 1.00 0.00 H new ATOM 0 HB2 SER A 36 25.160 -13.771 4.617 1.00 0.00 H new ATOM 0 HB3 SER A 36 25.560 -12.998 3.096 1.00 0.00 H new ATOM 0 HG SER A 36 27.307 -12.864 4.634 1.00 0.00 H new ATOM 537 N THR A 37 23.700 -11.396 2.010 1.00 0.00 N ATOM 538 CA THR A 37 23.597 -10.572 0.814 1.00 0.00 C ATOM 539 C THR A 37 22.595 -9.443 1.031 1.00 0.00 C ATOM 540 O THR A 37 22.922 -8.268 0.858 1.00 0.00 O ATOM 541 CB THR A 37 23.151 -11.429 -0.370 1.00 0.00 C ATOM 542 OG1 THR A 37 23.796 -12.694 -0.304 1.00 0.00 O ATOM 543 CG2 THR A 37 23.518 -10.733 -1.681 1.00 0.00 C ATOM 0 H THR A 37 23.399 -12.363 1.889 1.00 0.00 H new ATOM 0 HA THR A 37 24.576 -10.141 0.603 1.00 0.00 H new ATOM 0 HB THR A 37 22.071 -11.567 -0.330 1.00 0.00 H new ATOM 0 HG1 THR A 37 23.131 -13.406 -0.411 1.00 0.00 H new ATOM 0 HG21 THR A 37 23.198 -11.348 -2.522 1.00 0.00 H new ATOM 0 HG22 THR A 37 23.021 -9.764 -1.730 1.00 0.00 H new ATOM 0 HG23 THR A 37 24.598 -10.589 -1.727 1.00 0.00 H new ATOM 551 N PHE A 38 21.374 -9.808 1.409 1.00 0.00 N ATOM 552 CA PHE A 38 20.330 -8.817 1.647 1.00 0.00 C ATOM 553 C PHE A 38 20.839 -7.711 2.565 1.00 0.00 C ATOM 554 O PHE A 38 20.339 -6.588 2.534 1.00 0.00 O ATOM 555 CB PHE A 38 19.107 -9.483 2.280 1.00 0.00 C ATOM 556 CG PHE A 38 18.458 -8.525 3.251 1.00 0.00 C ATOM 557 CD1 PHE A 38 17.650 -7.485 2.775 1.00 0.00 C ATOM 558 CD2 PHE A 38 18.662 -8.678 4.627 1.00 0.00 C ATOM 559 CE1 PHE A 38 17.048 -6.597 3.674 1.00 0.00 C ATOM 560 CE2 PHE A 38 18.061 -7.790 5.527 1.00 0.00 C ATOM 561 CZ PHE A 38 17.253 -6.751 5.051 1.00 0.00 C ATOM 0 H PHE A 38 21.084 -10.775 1.556 1.00 0.00 H new ATOM 0 HA PHE A 38 20.049 -8.380 0.689 1.00 0.00 H new ATOM 0 HB2 PHE A 38 18.395 -9.771 1.506 1.00 0.00 H new ATOM 0 HB3 PHE A 38 19.403 -10.396 2.797 1.00 0.00 H new ATOM 0 HD1 PHE A 38 17.491 -7.368 1.713 1.00 0.00 H new ATOM 0 HD2 PHE A 38 19.283 -9.481 4.995 1.00 0.00 H new ATOM 0 HE1 PHE A 38 16.426 -5.794 3.306 1.00 0.00 H new ATOM 0 HE2 PHE A 38 18.221 -7.907 6.589 1.00 0.00 H new ATOM 0 HZ PHE A 38 16.787 -6.068 5.746 1.00 0.00 H new ATOM 571 N LYS A 39 21.836 -8.038 3.383 1.00 0.00 N ATOM 572 CA LYS A 39 22.404 -7.063 4.306 1.00 0.00 C ATOM 573 C LYS A 39 23.442 -6.196 3.599 1.00 0.00 C ATOM 574 O LYS A 39 23.602 -5.017 3.918 1.00 0.00 O ATOM 575 CB LYS A 39 23.053 -7.781 5.493 1.00 0.00 C ATOM 576 CG LYS A 39 23.862 -6.779 6.317 1.00 0.00 C ATOM 577 CD LYS A 39 24.022 -7.307 7.743 1.00 0.00 C ATOM 578 CE LYS A 39 24.989 -6.408 8.515 1.00 0.00 C ATOM 579 NZ LYS A 39 24.395 -5.049 8.660 1.00 0.00 N ATOM 0 H LYS A 39 22.264 -8.963 3.425 1.00 0.00 H new ATOM 0 HA LYS A 39 21.600 -6.422 4.668 1.00 0.00 H new ATOM 0 HB2 LYS A 39 22.287 -8.244 6.115 1.00 0.00 H new ATOM 0 HB3 LYS A 39 23.701 -8.582 5.137 1.00 0.00 H new ATOM 0 HG2 LYS A 39 24.841 -6.624 5.863 1.00 0.00 H new ATOM 0 HG3 LYS A 39 23.359 -5.812 6.330 1.00 0.00 H new ATOM 0 HD2 LYS A 39 23.054 -7.332 8.243 1.00 0.00 H new ATOM 0 HD3 LYS A 39 24.397 -8.330 7.723 1.00 0.00 H new ATOM 0 HE2 LYS A 39 25.193 -6.834 9.497 1.00 0.00 H new ATOM 0 HE3 LYS A 39 25.942 -6.346 7.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 24.937 -4.506 9.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 24.425 -4.558 7.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 23.408 -5.134 8.975 1.00 0.00 H new ATOM 593 N LYS A 40 24.143 -6.787 2.636 1.00 0.00 N ATOM 594 CA LYS A 40 25.162 -6.058 1.888 1.00 0.00 C ATOM 595 C LYS A 40 24.528 -5.266 0.750 1.00 0.00 C ATOM 596 O LYS A 40 25.140 -4.347 0.205 1.00 0.00 O ATOM 597 CB LYS A 40 26.196 -7.036 1.325 1.00 0.00 C ATOM 598 CG LYS A 40 27.241 -6.270 0.512 1.00 0.00 C ATOM 599 CD LYS A 40 28.567 -7.034 0.534 1.00 0.00 C ATOM 600 CE LYS A 40 29.555 -6.370 -0.427 1.00 0.00 C ATOM 601 NZ LYS A 40 30.797 -6.005 0.310 1.00 0.00 N ATOM 0 H LYS A 40 24.026 -7.761 2.357 1.00 0.00 H new ATOM 0 HA LYS A 40 25.656 -5.361 2.565 1.00 0.00 H new ATOM 0 HB2 LYS A 40 26.679 -7.577 2.138 1.00 0.00 H new ATOM 0 HB3 LYS A 40 25.704 -7.778 0.696 1.00 0.00 H new ATOM 0 HG2 LYS A 40 26.898 -6.145 -0.515 1.00 0.00 H new ATOM 0 HG3 LYS A 40 27.378 -5.271 0.926 1.00 0.00 H new ATOM 0 HD2 LYS A 40 28.977 -7.044 1.544 1.00 0.00 H new ATOM 0 HD3 LYS A 40 28.405 -8.073 0.246 1.00 0.00 H new ATOM 0 HE2 LYS A 40 29.792 -7.048 -1.247 1.00 0.00 H new ATOM 0 HE3 LYS A 40 29.107 -5.480 -0.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 31.468 -5.554 -0.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 30.563 -5.344 1.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 31.228 -6.863 0.711 1.00 0.00 H new ATOM 615 N CYS A 41 23.295 -5.621 0.403 1.00 0.00 N ATOM 616 CA CYS A 41 22.588 -4.925 -0.665 1.00 0.00 C ATOM 617 C CYS A 41 21.914 -3.672 -0.117 1.00 0.00 C ATOM 618 O CYS A 41 22.123 -2.570 -0.621 1.00 0.00 O ATOM 619 CB CYS A 41 21.540 -5.850 -1.288 1.00 0.00 C ATOM 620 SG CYS A 41 22.233 -6.642 -2.759 1.00 0.00 S ATOM 0 H CYS A 41 22.770 -6.378 0.840 1.00 0.00 H new ATOM 0 HA CYS A 41 23.306 -4.634 -1.432 1.00 0.00 H new ATOM 0 HB2 CYS A 41 21.232 -6.606 -0.566 1.00 0.00 H new ATOM 0 HB3 CYS A 41 20.649 -5.281 -1.554 1.00 0.00 H new ATOM 625 N GLN A 42 21.106 -3.846 0.925 1.00 0.00 N ATOM 626 CA GLN A 42 20.411 -2.719 1.538 1.00 0.00 C ATOM 627 C GLN A 42 21.395 -1.607 1.880 1.00 0.00 C ATOM 628 O GLN A 42 21.033 -0.432 1.924 1.00 0.00 O ATOM 629 CB GLN A 42 19.692 -3.174 2.810 1.00 0.00 C ATOM 630 CG GLN A 42 20.709 -3.751 3.795 1.00 0.00 C ATOM 631 CD GLN A 42 19.992 -4.264 5.040 1.00 0.00 C ATOM 632 OE1 GLN A 42 20.638 -4.711 5.988 1.00 0.00 O ATOM 633 NE2 GLN A 42 18.690 -4.225 5.094 1.00 0.00 N ATOM 0 H GLN A 42 20.917 -4.749 1.360 1.00 0.00 H new ATOM 0 HA GLN A 42 19.680 -2.338 0.825 1.00 0.00 H new ATOM 0 HB2 GLN A 42 19.167 -2.333 3.264 1.00 0.00 H new ATOM 0 HB3 GLN A 42 18.940 -3.925 2.566 1.00 0.00 H new ATOM 0 HG2 GLN A 42 21.264 -4.562 3.324 1.00 0.00 H new ATOM 0 HG3 GLN A 42 21.435 -2.986 4.072 1.00 0.00 H new ATOM 0 HE21 GLN A 42 18.158 -3.854 4.307 1.00 0.00 H new ATOM 0 HE22 GLN A 42 18.204 -4.565 5.923 1.00 0.00 H new ATOM 642 N ASP A 43 22.645 -1.990 2.124 1.00 0.00 N ATOM 643 CA ASP A 43 23.681 -1.020 2.465 1.00 0.00 C ATOM 644 C ASP A 43 23.890 -0.034 1.323 1.00 0.00 C ATOM 645 O ASP A 43 24.256 1.119 1.547 1.00 0.00 O ATOM 646 CB ASP A 43 24.998 -1.743 2.760 1.00 0.00 C ATOM 647 CG ASP A 43 25.514 -1.342 4.138 1.00 0.00 C ATOM 648 OD1 ASP A 43 25.135 -1.987 5.100 1.00 0.00 O ATOM 649 OD2 ASP A 43 26.281 -0.396 4.208 1.00 0.00 O ATOM 0 H ASP A 43 22.964 -2.958 2.092 1.00 0.00 H new ATOM 0 HA ASP A 43 23.359 -0.472 3.350 1.00 0.00 H new ATOM 0 HB2 ASP A 43 24.848 -2.822 2.718 1.00 0.00 H new ATOM 0 HB3 ASP A 43 25.738 -1.495 1.999 1.00 0.00 H new ATOM 654 N LEU A 44 23.658 -0.496 0.099 1.00 0.00 N ATOM 655 CA LEU A 44 23.832 0.362 -1.068 1.00 0.00 C ATOM 656 C LEU A 44 22.671 1.346 -1.187 1.00 0.00 C ATOM 657 O LEU A 44 22.872 2.523 -1.487 1.00 0.00 O ATOM 658 CB LEU A 44 23.924 -0.487 -2.338 1.00 0.00 C ATOM 659 CG LEU A 44 25.380 -0.574 -2.799 1.00 0.00 C ATOM 660 CD1 LEU A 44 25.521 -1.689 -3.835 1.00 0.00 C ATOM 661 CD2 LEU A 44 25.801 0.759 -3.426 1.00 0.00 C ATOM 0 H LEU A 44 23.353 -1.447 -0.110 1.00 0.00 H new ATOM 0 HA LEU A 44 24.758 0.925 -0.946 1.00 0.00 H new ATOM 0 HB2 LEU A 44 23.533 -1.486 -2.147 1.00 0.00 H new ATOM 0 HB3 LEU A 44 23.309 -0.049 -3.125 1.00 0.00 H new ATOM 0 HG LEU A 44 26.018 -0.789 -1.942 1.00 0.00 H new ATOM 0 HD11 LEU A 44 26.558 -1.751 -4.164 1.00 0.00 H new ATOM 0 HD12 LEU A 44 25.224 -2.639 -3.390 1.00 0.00 H new ATOM 0 HD13 LEU A 44 24.882 -1.473 -4.691 1.00 0.00 H new ATOM 0 HD21 LEU A 44 26.839 0.695 -3.754 1.00 0.00 H new ATOM 0 HD22 LEU A 44 25.163 0.976 -4.282 1.00 0.00 H new ATOM 0 HD23 LEU A 44 25.702 1.555 -2.688 1.00 0.00 H new ATOM 673 N LEU A 45 21.460 0.856 -0.952 1.00 0.00 N ATOM 674 CA LEU A 45 20.276 1.700 -1.036 1.00 0.00 C ATOM 675 C LEU A 45 19.993 2.351 0.315 1.00 0.00 C ATOM 676 O LEU A 45 20.135 3.565 0.473 1.00 0.00 O ATOM 677 CB LEU A 45 19.066 0.863 -1.470 1.00 0.00 C ATOM 678 CG LEU A 45 19.413 -0.007 -2.685 1.00 0.00 C ATOM 679 CD1 LEU A 45 20.173 0.815 -3.728 1.00 0.00 C ATOM 680 CD2 LEU A 45 20.276 -1.198 -2.265 1.00 0.00 C ATOM 0 H LEU A 45 21.273 -0.115 -0.703 1.00 0.00 H new ATOM 0 HA LEU A 45 20.456 2.481 -1.774 1.00 0.00 H new ATOM 0 HB2 LEU A 45 18.741 0.230 -0.644 1.00 0.00 H new ATOM 0 HB3 LEU A 45 18.232 1.521 -1.714 1.00 0.00 H new ATOM 0 HG LEU A 45 18.480 -0.371 -3.115 1.00 0.00 H new ATOM 0 HD11 LEU A 45 20.412 0.184 -4.584 1.00 0.00 H new ATOM 0 HD12 LEU A 45 19.554 1.651 -4.054 1.00 0.00 H new ATOM 0 HD13 LEU A 45 21.095 1.196 -3.289 1.00 0.00 H new ATOM 0 HD21 LEU A 45 20.512 -1.803 -3.140 1.00 0.00 H new ATOM 0 HD22 LEU A 45 21.200 -0.837 -1.814 1.00 0.00 H new ATOM 0 HD23 LEU A 45 19.732 -1.804 -1.541 1.00 0.00 H new ATOM 692 N HIS A 46 19.593 1.544 1.288 1.00 0.00 N ATOM 693 CA HIS A 46 19.303 2.065 2.613 1.00 0.00 C ATOM 694 C HIS A 46 19.401 0.957 3.658 1.00 0.00 C ATOM 695 O HIS A 46 19.759 1.262 4.782 1.00 0.00 O ATOM 696 CB HIS A 46 17.902 2.671 2.634 1.00 0.00 C ATOM 697 CG HIS A 46 16.916 1.678 2.086 1.00 0.00 C ATOM 698 ND1 HIS A 46 16.709 0.441 2.674 1.00 0.00 N ATOM 699 CD2 HIS A 46 16.069 1.725 1.006 1.00 0.00 C ATOM 700 CE1 HIS A 46 15.772 -0.201 1.954 1.00 0.00 C ATOM 701 NE2 HIS A 46 15.347 0.538 0.925 1.00 0.00 N ATOM 0 H HIS A 46 19.464 0.537 1.186 1.00 0.00 H new ATOM 0 HA HIS A 46 20.036 2.836 2.852 1.00 0.00 H new ATOM 0 HB2 HIS A 46 17.629 2.946 3.653 1.00 0.00 H new ATOM 0 HB3 HIS A 46 17.881 3.585 2.041 1.00 0.00 H new ATOM 0 HD2 HIS A 46 15.977 2.557 0.323 1.00 0.00 H new ATOM 0 HE1 HIS A 46 15.408 -1.192 2.180 1.00 0.00 H new ATOM 0 HE2 HIS A 46 14.644 0.286 0.230 1.00 0.00 H new TER 709 HIS A 46