USER MOD reduce.3.24.130724 H: found=0, std=0, add=413, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 407 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 41 CYS SG : rot 70:sc= -1.89! USER MOD Set 1.2: A 44 CYS SG : rot -46:sc= 1.27 USER MOD Set 1.3: A 57 HIS : no HD1:sc= -3.69! C(o=-8.3!,f=-8!) USER MOD Set 1.4: A 62 HIS : no HD1:sc= -4.03! C(o=-8.3!,f=-11!) USER MOD Set 2.1: A 10 CYS SG : rot 140:sc= -1.41 USER MOD Set 2.2: A 13 CYS SG : rot -37:sc= -0.615 USER MOD Set 2.3: A 26 HIS : no HD1:sc= -0.243 K(o=-11,f=-12) USER MOD Set 2.4: A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.5: A 30 HIS : no HD1:sc= -9.01! C(o=-11!,f=-10!) USER MOD Single : A 9 GLN : amide:sc= -4.59! C(o=-4.6!,f=-5.7!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 110:sc= -3.1 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.0015) USER MOD Single : A 27 GLN : amide:sc=-0.00289 K(o=-0.0029,f=-0.83) USER MOD Single : A 46 LYS NZ :NH3+ 164:sc=-0.00623 (180deg=-0.113) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -101:sc= -0.408 (180deg=-2.13!) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -12.676 -11.633 9.704 1.00 0.00 N ATOM 60 CA GLY A 7 -12.264 -10.241 9.690 1.00 0.00 C ATOM 61 C GLY A 7 -12.309 -9.637 8.300 1.00 0.00 C ATOM 62 O GLY A 7 -11.939 -10.286 7.321 1.00 0.00 O ATOM 0 HA2 GLY A 7 -12.911 -9.667 10.353 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.251 -10.161 10.085 1.00 0.00 H new ATOM 66 N LEU A 8 -12.764 -8.393 8.213 1.00 0.00 N ATOM 67 CA LEU A 8 -12.858 -7.701 6.932 1.00 0.00 C ATOM 68 C LEU A 8 -11.478 -7.277 6.439 1.00 0.00 C ATOM 69 O LEU A 8 -10.571 -7.040 7.236 1.00 0.00 O ATOM 70 CB LEU A 8 -13.766 -6.476 7.057 1.00 0.00 C ATOM 71 CG LEU A 8 -15.163 -6.731 7.625 1.00 0.00 C ATOM 72 CD1 LEU A 8 -15.762 -5.443 8.167 1.00 0.00 C ATOM 73 CD2 LEU A 8 -16.068 -7.337 6.562 1.00 0.00 C ATOM 0 H LEU A 8 -13.074 -7.842 9.014 1.00 0.00 H new ATOM 0 HA LEU A 8 -13.287 -8.391 6.205 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -13.267 -5.742 7.689 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -13.873 -6.026 6.070 1.00 0.00 H new ATOM 0 HG LEU A 8 -15.076 -7.441 8.448 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -16.756 -5.644 8.567 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -15.125 -5.051 8.959 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -15.836 -4.710 7.364 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -17.058 -7.512 6.984 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -16.149 -6.651 5.719 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -15.646 -8.283 6.221 1.00 0.00 H new ATOM 85 N GLN A 9 -11.330 -7.182 5.122 1.00 0.00 N ATOM 86 CA GLN A 9 -10.060 -6.785 4.524 1.00 0.00 C ATOM 87 C GLN A 9 -10.274 -5.726 3.447 1.00 0.00 C ATOM 88 O GLN A 9 -10.925 -5.979 2.433 1.00 0.00 O ATOM 89 CB GLN A 9 -9.351 -8.001 3.926 1.00 0.00 C ATOM 90 CG GLN A 9 -7.930 -7.714 3.470 1.00 0.00 C ATOM 91 CD GLN A 9 -6.904 -7.981 4.554 1.00 0.00 C ATOM 92 OE1 GLN A 9 -6.972 -8.992 5.253 1.00 0.00 O ATOM 93 NE2 GLN A 9 -5.946 -7.073 4.699 1.00 0.00 N ATOM 0 H GLN A 9 -12.072 -7.374 4.449 1.00 0.00 H new ATOM 0 HA GLN A 9 -9.435 -6.359 5.309 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.331 -8.800 4.667 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -9.929 -8.367 3.077 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.701 -8.328 2.599 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.857 -6.673 3.154 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.928 -6.250 4.097 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.228 -7.199 5.412 1.00 0.00 H new ATOM 102 N CYS A 10 -9.721 -4.539 3.673 1.00 0.00 N ATOM 103 CA CYS A 10 -9.851 -3.441 2.723 1.00 0.00 C ATOM 104 C CYS A 10 -9.010 -3.698 1.476 1.00 0.00 C ATOM 105 O CYS A 10 -7.969 -4.350 1.541 1.00 0.00 O ATOM 106 CB CYS A 10 -9.427 -2.123 3.375 1.00 0.00 C ATOM 107 SG CYS A 10 -9.036 -0.799 2.186 1.00 0.00 S ATOM 0 H CYS A 10 -9.178 -4.313 4.506 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.897 -3.372 2.426 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -10.226 -1.782 4.033 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -8.554 -2.304 4.001 1.00 0.00 H new ATOM 0 HG CYS A 10 -9.501 0.332 2.627 1.00 0.00 H new ATOM 112 N GLU A 11 -9.471 -3.181 0.341 1.00 0.00 N ATOM 113 CA GLU A 11 -8.762 -3.356 -0.921 1.00 0.00 C ATOM 114 C GLU A 11 -7.957 -2.107 -1.269 1.00 0.00 C ATOM 115 O GLU A 11 -6.897 -2.193 -1.891 1.00 0.00 O ATOM 116 CB GLU A 11 -9.749 -3.670 -2.047 1.00 0.00 C ATOM 117 CG GLU A 11 -10.706 -2.530 -2.354 1.00 0.00 C ATOM 118 CD GLU A 11 -11.996 -3.007 -2.992 1.00 0.00 C ATOM 119 OE1 GLU A 11 -12.757 -3.734 -2.319 1.00 0.00 O ATOM 120 OE2 GLU A 11 -12.245 -2.654 -4.163 1.00 0.00 O ATOM 0 H GLU A 11 -10.332 -2.638 0.270 1.00 0.00 H new ATOM 0 HA GLU A 11 -8.073 -4.193 -0.809 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -9.190 -3.917 -2.950 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -10.326 -4.555 -1.777 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -10.937 -1.996 -1.432 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -10.217 -1.819 -3.020 1.00 0.00 H new ATOM 127 N ILE A 12 -8.467 -0.949 -0.865 1.00 0.00 N ATOM 128 CA ILE A 12 -7.796 0.316 -1.134 1.00 0.00 C ATOM 129 C ILE A 12 -6.338 0.271 -0.687 1.00 0.00 C ATOM 130 O ILE A 12 -5.424 0.406 -1.501 1.00 0.00 O ATOM 131 CB ILE A 12 -8.501 1.489 -0.427 1.00 0.00 C ATOM 132 CG1 ILE A 12 -9.905 1.689 -1.002 1.00 0.00 C ATOM 133 CG2 ILE A 12 -7.680 2.762 -0.566 1.00 0.00 C ATOM 134 CD1 ILE A 12 -10.995 1.050 -0.170 1.00 0.00 C ATOM 0 H ILE A 12 -9.343 -0.861 -0.350 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.839 0.473 -2.212 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.593 1.253 0.633 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -10.104 2.757 -1.089 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -9.939 1.275 -2.010 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.191 3.582 -0.061 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.699 2.613 -0.115 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.560 3.004 -1.622 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.963 1.232 -0.637 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -10.820 -0.024 -0.104 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -10.989 1.481 0.831 1.00 0.00 H new ATOM 146 N CYS A 13 -6.128 0.079 0.610 1.00 0.00 N ATOM 147 CA CYS A 13 -4.782 0.014 1.167 1.00 0.00 C ATOM 148 C CYS A 13 -4.424 -1.416 1.559 1.00 0.00 C ATOM 149 O CYS A 13 -3.287 -1.853 1.384 1.00 0.00 O ATOM 150 CB CYS A 13 -4.666 0.933 2.385 1.00 0.00 C ATOM 151 SG CYS A 13 -5.750 0.467 3.773 1.00 0.00 S ATOM 0 H CYS A 13 -6.874 -0.035 1.297 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.082 0.348 0.401 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.632 0.933 2.730 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.901 1.953 2.081 1.00 0.00 H new ATOM 0 HG CYS A 13 -6.883 0.029 3.310 1.00 0.00 H new ATOM 156 N GLY A 14 -5.404 -2.141 2.090 1.00 0.00 N ATOM 157 CA GLY A 14 -5.173 -3.515 2.499 1.00 0.00 C ATOM 158 C GLY A 14 -5.238 -3.691 4.003 1.00 0.00 C ATOM 159 O GLY A 14 -4.559 -4.551 4.565 1.00 0.00 O ATOM 0 H GLY A 14 -6.353 -1.802 2.244 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.915 -4.160 2.028 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.196 -3.838 2.140 1.00 0.00 H new ATOM 163 N PHE A 15 -6.056 -2.874 4.658 1.00 0.00 N ATOM 164 CA PHE A 15 -6.205 -2.941 6.107 1.00 0.00 C ATOM 165 C PHE A 15 -7.210 -4.021 6.500 1.00 0.00 C ATOM 166 O PHE A 15 -7.850 -4.632 5.644 1.00 0.00 O ATOM 167 CB PHE A 15 -6.654 -1.586 6.658 1.00 0.00 C ATOM 168 CG PHE A 15 -6.536 -1.478 8.152 1.00 0.00 C ATOM 169 CD1 PHE A 15 -5.297 -1.334 8.754 1.00 0.00 C ATOM 170 CD2 PHE A 15 -7.665 -1.522 8.954 1.00 0.00 C ATOM 171 CE1 PHE A 15 -5.185 -1.234 10.128 1.00 0.00 C ATOM 172 CE2 PHE A 15 -7.560 -1.422 10.328 1.00 0.00 C ATOM 173 CZ PHE A 15 -6.318 -1.279 10.916 1.00 0.00 C ATOM 0 H PHE A 15 -6.626 -2.158 4.208 1.00 0.00 H new ATOM 0 HA PHE A 15 -5.236 -3.197 6.536 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -6.057 -0.799 6.196 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -7.690 -1.411 6.370 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.408 -1.299 8.142 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -8.638 -1.636 8.500 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.213 -1.121 10.585 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.448 -1.456 10.942 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.233 -1.203 11.990 1.00 0.00 H new ATOM 183 N THR A 16 -7.343 -4.250 7.803 1.00 0.00 N ATOM 184 CA THR A 16 -8.267 -5.256 8.311 1.00 0.00 C ATOM 185 C THR A 16 -9.043 -4.732 9.514 1.00 0.00 C ATOM 186 O THR A 16 -8.459 -4.194 10.455 1.00 0.00 O ATOM 187 CB THR A 16 -7.527 -6.546 8.714 1.00 0.00 C ATOM 188 OG1 THR A 16 -6.259 -6.223 9.294 1.00 0.00 O ATOM 189 CG2 THR A 16 -7.323 -7.452 7.509 1.00 0.00 C ATOM 0 H THR A 16 -6.822 -3.752 8.525 1.00 0.00 H new ATOM 0 HA THR A 16 -8.963 -5.482 7.503 1.00 0.00 H new ATOM 0 HB THR A 16 -8.137 -7.074 9.447 1.00 0.00 H new ATOM 0 HG1 THR A 16 -5.796 -7.048 9.549 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.799 -8.356 7.818 1.00 0.00 H new ATOM 0 HG22 THR A 16 -8.292 -7.720 7.088 1.00 0.00 H new ATOM 0 HG23 THR A 16 -6.732 -6.929 6.757 1.00 0.00 H new ATOM 197 N CYS A 17 -10.361 -4.894 9.478 1.00 0.00 N ATOM 198 CA CYS A 17 -11.218 -4.436 10.566 1.00 0.00 C ATOM 199 C CYS A 17 -12.324 -5.447 10.848 1.00 0.00 C ATOM 200 O CYS A 17 -12.956 -5.964 9.927 1.00 0.00 O ATOM 201 CB CYS A 17 -11.827 -3.075 10.225 1.00 0.00 C ATOM 202 SG CYS A 17 -12.352 -2.120 11.668 1.00 0.00 S ATOM 0 H CYS A 17 -10.859 -5.339 8.707 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.605 -4.336 11.462 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.097 -2.493 9.663 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -12.686 -3.227 9.571 1.00 0.00 H new ATOM 0 HG CYS A 17 -11.561 -1.100 11.824 1.00 0.00 H new ATOM 208 N ARG A 18 -12.553 -5.724 12.128 1.00 0.00 N ATOM 209 CA ARG A 18 -13.582 -6.675 12.531 1.00 0.00 C ATOM 210 C ARG A 18 -14.975 -6.079 12.348 1.00 0.00 C ATOM 211 O ARG A 18 -15.875 -6.733 11.821 1.00 0.00 O ATOM 212 CB ARG A 18 -13.380 -7.088 13.990 1.00 0.00 C ATOM 213 CG ARG A 18 -12.189 -8.008 14.203 1.00 0.00 C ATOM 214 CD ARG A 18 -10.934 -7.221 14.548 1.00 0.00 C ATOM 215 NE ARG A 18 -10.857 -6.909 15.972 1.00 0.00 N ATOM 216 CZ ARG A 18 -9.786 -6.377 16.551 1.00 0.00 C ATOM 217 NH1 ARG A 18 -8.708 -6.101 15.831 1.00 0.00 N ATOM 218 NH2 ARG A 18 -9.793 -6.122 17.853 1.00 0.00 N ATOM 0 H ARG A 18 -12.040 -5.304 12.903 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.497 -7.556 11.895 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.250 -6.192 14.598 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -14.282 -7.586 14.346 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -12.410 -8.712 15.005 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.015 -8.596 13.301 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.055 -7.794 14.255 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.917 -6.295 13.973 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.670 -7.110 16.554 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.699 -6.297 14.830 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.887 -5.693 16.278 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.621 -6.334 18.410 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.971 -5.714 18.297 1.00 0.00 H new ATOM 232 N GLN A 19 -15.144 -4.836 12.788 1.00 0.00 N ATOM 233 CA GLN A 19 -16.428 -4.154 12.673 1.00 0.00 C ATOM 234 C GLN A 19 -16.611 -3.571 11.276 1.00 0.00 C ATOM 235 O GLN A 19 -15.666 -3.059 10.676 1.00 0.00 O ATOM 236 CB GLN A 19 -16.534 -3.044 13.720 1.00 0.00 C ATOM 237 CG GLN A 19 -16.438 -3.546 15.152 1.00 0.00 C ATOM 238 CD GLN A 19 -16.974 -2.547 16.158 1.00 0.00 C ATOM 239 OE1 GLN A 19 -18.180 -2.309 16.231 1.00 0.00 O ATOM 240 NE2 GLN A 19 -16.079 -1.956 16.941 1.00 0.00 N ATOM 0 H GLN A 19 -14.409 -4.281 13.227 1.00 0.00 H new ATOM 0 HA GLN A 19 -17.217 -4.885 12.848 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -15.743 -2.315 13.546 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -17.482 -2.522 13.590 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -16.992 -4.480 15.243 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -15.397 -3.768 15.386 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -15.089 -2.183 16.846 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -16.381 -1.275 17.637 1.00 0.00 H new ATOM 249 N LYS A 20 -17.834 -3.653 10.762 1.00 0.00 N ATOM 250 CA LYS A 20 -18.144 -3.133 9.436 1.00 0.00 C ATOM 251 C LYS A 20 -18.169 -1.608 9.441 1.00 0.00 C ATOM 252 O LYS A 20 -17.506 -0.964 8.629 1.00 0.00 O ATOM 253 CB LYS A 20 -19.492 -3.674 8.955 1.00 0.00 C ATOM 254 CG LYS A 20 -19.758 -3.422 7.481 1.00 0.00 C ATOM 255 CD LYS A 20 -19.153 -4.511 6.611 1.00 0.00 C ATOM 256 CE LYS A 20 -18.827 -3.994 5.218 1.00 0.00 C ATOM 257 NZ LYS A 20 -20.054 -3.792 4.400 1.00 0.00 N ATOM 0 H LYS A 20 -18.627 -4.075 11.245 1.00 0.00 H new ATOM 0 HA LYS A 20 -17.362 -3.464 8.752 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -19.532 -4.747 9.145 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -20.288 -3.217 9.543 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -20.833 -3.372 7.308 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -19.344 -2.455 7.196 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -18.246 -4.892 7.081 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -19.848 -5.347 6.537 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -18.285 -3.052 5.298 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -18.167 -4.700 4.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -19.789 -3.439 3.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -20.559 -4.696 4.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -20.673 -3.099 4.868 1.00 0.00 H new ATOM 271 N ALA A 21 -18.937 -1.037 10.364 1.00 0.00 N ATOM 272 CA ALA A 21 -19.045 0.412 10.477 1.00 0.00 C ATOM 273 C ALA A 21 -17.678 1.076 10.352 1.00 0.00 C ATOM 274 O ALA A 21 -17.533 2.098 9.681 1.00 0.00 O ATOM 275 CB ALA A 21 -19.699 0.791 11.797 1.00 0.00 C ATOM 0 H ALA A 21 -19.493 -1.556 11.044 1.00 0.00 H new ATOM 0 HA ALA A 21 -19.670 0.770 9.659 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -19.773 1.876 11.868 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -20.697 0.355 11.847 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -19.096 0.414 12.623 1.00 0.00 H new ATOM 281 N SER A 22 -16.679 0.490 11.003 1.00 0.00 N ATOM 282 CA SER A 22 -15.324 1.028 10.968 1.00 0.00 C ATOM 283 C SER A 22 -14.781 1.042 9.542 1.00 0.00 C ATOM 284 O SER A 22 -14.344 2.080 9.042 1.00 0.00 O ATOM 285 CB SER A 22 -14.401 0.203 11.868 1.00 0.00 C ATOM 286 OG SER A 22 -14.445 0.668 13.206 1.00 0.00 O ATOM 0 H SER A 22 -16.782 -0.357 11.561 1.00 0.00 H new ATOM 0 HA SER A 22 -15.358 2.053 11.336 1.00 0.00 H new ATOM 0 HB2 SER A 22 -14.697 -0.846 11.834 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.379 0.258 11.494 1.00 0.00 H new ATOM 0 HG SER A 22 -13.848 0.124 13.761 1.00 0.00 H new ATOM 292 N LEU A 23 -14.813 -0.116 8.892 1.00 0.00 N ATOM 293 CA LEU A 23 -14.325 -0.238 7.523 1.00 0.00 C ATOM 294 C LEU A 23 -14.843 0.905 6.656 1.00 0.00 C ATOM 295 O LEU A 23 -14.073 1.574 5.969 1.00 0.00 O ATOM 296 CB LEU A 23 -14.753 -1.580 6.926 1.00 0.00 C ATOM 297 CG LEU A 23 -14.035 -2.004 5.644 1.00 0.00 C ATOM 298 CD1 LEU A 23 -12.566 -2.284 5.922 1.00 0.00 C ATOM 299 CD2 LEU A 23 -14.707 -3.226 5.036 1.00 0.00 C ATOM 0 H LEU A 23 -15.172 -0.984 9.291 1.00 0.00 H new ATOM 0 HA LEU A 23 -13.236 -0.188 7.546 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -14.600 -2.355 7.677 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -15.823 -1.540 6.723 1.00 0.00 H new ATOM 0 HG LEU A 23 -14.098 -1.185 4.927 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -12.072 -2.584 4.998 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -12.091 -1.383 6.311 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -12.481 -3.085 6.656 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -14.183 -3.514 4.125 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -14.676 -4.051 5.748 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -15.745 -2.990 4.799 1.00 0.00 H new ATOM 311 N ASN A 24 -16.154 1.124 6.695 1.00 0.00 N ATOM 312 CA ASN A 24 -16.775 2.187 5.914 1.00 0.00 C ATOM 313 C ASN A 24 -16.077 3.521 6.161 1.00 0.00 C ATOM 314 O ASN A 24 -15.639 4.187 5.222 1.00 0.00 O ATOM 315 CB ASN A 24 -18.260 2.304 6.263 1.00 0.00 C ATOM 316 CG ASN A 24 -19.117 1.329 5.479 1.00 0.00 C ATOM 317 OD1 ASN A 24 -19.241 1.437 4.259 1.00 0.00 O ATOM 318 ND2 ASN A 24 -19.712 0.370 6.178 1.00 0.00 N ATOM 0 H ASN A 24 -16.806 0.579 7.259 1.00 0.00 H new ATOM 0 HA ASN A 24 -16.676 1.934 4.858 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -18.395 2.125 7.330 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -18.598 3.321 6.065 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -20.300 -0.316 5.705 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -19.581 0.319 7.188 1.00 0.00 H new ATOM 325 N TRP A 25 -15.977 3.905 7.428 1.00 0.00 N ATOM 326 CA TRP A 25 -15.331 5.160 7.798 1.00 0.00 C ATOM 327 C TRP A 25 -13.854 5.144 7.421 1.00 0.00 C ATOM 328 O TRP A 25 -13.249 6.192 7.195 1.00 0.00 O ATOM 329 CB TRP A 25 -15.485 5.413 9.298 1.00 0.00 C ATOM 330 CG TRP A 25 -14.747 6.628 9.774 1.00 0.00 C ATOM 331 CD1 TRP A 25 -13.398 6.835 9.732 1.00 0.00 C ATOM 332 CD2 TRP A 25 -15.317 7.800 10.366 1.00 0.00 C ATOM 333 NE1 TRP A 25 -13.095 8.066 10.262 1.00 0.00 N ATOM 334 CE2 TRP A 25 -14.255 8.678 10.657 1.00 0.00 C ATOM 335 CE3 TRP A 25 -16.621 8.195 10.676 1.00 0.00 C ATOM 336 CZ2 TRP A 25 -14.459 9.924 11.244 1.00 0.00 C ATOM 337 CZ3 TRP A 25 -16.822 9.432 11.258 1.00 0.00 C ATOM 338 CH2 TRP A 25 -15.747 10.285 11.537 1.00 0.00 C ATOM 0 H TRP A 25 -16.335 3.366 8.217 1.00 0.00 H new ATOM 0 HA TRP A 25 -15.817 5.966 7.249 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -16.543 5.524 9.534 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.126 4.541 9.845 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -12.676 6.134 9.340 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -12.158 8.460 10.347 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -17.457 7.545 10.464 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -13.631 10.582 11.461 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -17.826 9.747 11.502 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -15.937 11.246 11.992 1.00 0.00 H new ATOM 349 N HIS A 26 -13.278 3.948 7.355 1.00 0.00 N ATOM 350 CA HIS A 26 -11.870 3.796 7.004 1.00 0.00 C ATOM 351 C HIS A 26 -11.680 3.827 5.491 1.00 0.00 C ATOM 352 O HIS A 26 -10.581 4.079 4.999 1.00 0.00 O ATOM 353 CB HIS A 26 -11.319 2.487 7.572 1.00 0.00 C ATOM 354 CG HIS A 26 -10.169 1.932 6.790 1.00 0.00 C ATOM 355 ND1 HIS A 26 -8.851 2.178 7.111 1.00 0.00 N ATOM 356 CD2 HIS A 26 -10.146 1.136 5.695 1.00 0.00 C ATOM 357 CE1 HIS A 26 -8.067 1.560 6.247 1.00 0.00 C ATOM 358 NE2 HIS A 26 -8.827 0.920 5.377 1.00 0.00 N ATOM 0 H HIS A 26 -13.764 3.070 7.540 1.00 0.00 H new ATOM 0 HA HIS A 26 -11.321 4.632 7.438 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -11.001 2.652 8.602 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -12.119 1.747 7.600 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -11.004 0.744 5.170 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.987 1.575 6.251 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -8.490 0.357 4.596 1.00 0.00 H new ATOM 366 N GLN A 27 -12.759 3.569 4.759 1.00 0.00 N ATOM 367 CA GLN A 27 -12.710 3.566 3.301 1.00 0.00 C ATOM 368 C GLN A 27 -13.014 4.953 2.744 1.00 0.00 C ATOM 369 O GLN A 27 -12.414 5.381 1.758 1.00 0.00 O ATOM 370 CB GLN A 27 -13.704 2.549 2.739 1.00 0.00 C ATOM 371 CG GLN A 27 -13.274 1.104 2.937 1.00 0.00 C ATOM 372 CD GLN A 27 -13.928 0.160 1.948 1.00 0.00 C ATOM 373 OE1 GLN A 27 -14.899 0.517 1.279 1.00 0.00 O ATOM 374 NE2 GLN A 27 -13.398 -1.054 1.849 1.00 0.00 N ATOM 0 H GLN A 27 -13.677 3.359 5.151 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.702 3.285 2.996 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -14.673 2.699 3.215 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -13.839 2.736 1.674 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -12.191 1.034 2.838 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.522 0.791 3.951 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.593 -1.308 2.422 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -13.796 -1.733 1.199 1.00 0.00 H new ATOM 383 N ARG A 28 -13.949 5.650 3.382 1.00 0.00 N ATOM 384 CA ARG A 28 -14.333 6.988 2.948 1.00 0.00 C ATOM 385 C ARG A 28 -13.138 7.936 2.986 1.00 0.00 C ATOM 386 O ARG A 28 -13.028 8.849 2.167 1.00 0.00 O ATOM 387 CB ARG A 28 -15.456 7.531 3.833 1.00 0.00 C ATOM 388 CG ARG A 28 -14.974 8.063 5.173 1.00 0.00 C ATOM 389 CD ARG A 28 -16.127 8.598 6.007 1.00 0.00 C ATOM 390 NE ARG A 28 -16.390 10.009 5.736 1.00 0.00 N ATOM 391 CZ ARG A 28 -15.744 11.005 6.331 1.00 0.00 C ATOM 392 NH1 ARG A 28 -14.801 10.747 7.227 1.00 0.00 N ATOM 393 NH2 ARG A 28 -16.040 12.263 6.031 1.00 0.00 N ATOM 0 H ARG A 28 -14.454 5.311 4.201 1.00 0.00 H new ATOM 0 HA ARG A 28 -14.689 6.921 1.920 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -15.973 8.329 3.300 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -16.185 6.739 4.007 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -14.466 7.269 5.720 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -14.243 8.855 5.010 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -17.025 8.016 5.800 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -15.900 8.468 7.065 1.00 0.00 H new ATOM 0 HE ARG A 28 -17.110 10.242 5.052 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -14.570 9.781 7.461 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -14.307 11.514 7.682 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -16.765 12.466 5.343 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -15.543 13.027 6.489 1.00 0.00 H new ATOM 407 N LYS A 29 -12.243 7.714 3.944 1.00 0.00 N ATOM 408 CA LYS A 29 -11.055 8.547 4.090 1.00 0.00 C ATOM 409 C LYS A 29 -10.151 8.423 2.868 1.00 0.00 C ATOM 410 O LYS A 29 -9.559 9.406 2.419 1.00 0.00 O ATOM 411 CB LYS A 29 -10.283 8.153 5.351 1.00 0.00 C ATOM 412 CG LYS A 29 -9.264 7.051 5.121 1.00 0.00 C ATOM 413 CD LYS A 29 -8.367 6.858 6.333 1.00 0.00 C ATOM 414 CE LYS A 29 -8.935 5.819 7.287 1.00 0.00 C ATOM 415 NZ LYS A 29 -7.910 5.333 8.252 1.00 0.00 N ATOM 0 H LYS A 29 -12.318 6.964 4.631 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.377 9.585 4.178 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.772 9.032 5.744 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.991 7.828 6.114 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.781 6.118 4.897 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.654 7.294 4.251 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.374 6.549 6.006 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.250 7.808 6.855 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.774 6.249 7.834 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.325 4.976 6.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.336 4.626 8.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.121 4.900 7.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.556 6.133 8.815 1.00 0.00 H new ATOM 429 N HIS A 30 -10.048 7.210 2.333 1.00 0.00 N ATOM 430 CA HIS A 30 -9.217 6.959 1.161 1.00 0.00 C ATOM 431 C HIS A 30 -9.556 7.933 0.036 1.00 0.00 C ATOM 432 O HIS A 30 -8.669 8.416 -0.667 1.00 0.00 O ATOM 433 CB HIS A 30 -9.400 5.520 0.679 1.00 0.00 C ATOM 434 CG HIS A 30 -8.787 4.501 1.589 1.00 0.00 C ATOM 435 ND1 HIS A 30 -7.549 4.663 2.175 1.00 0.00 N ATOM 436 CD2 HIS A 30 -9.249 3.302 2.014 1.00 0.00 C ATOM 437 CE1 HIS A 30 -7.276 3.606 2.920 1.00 0.00 C ATOM 438 NE2 HIS A 30 -8.291 2.766 2.840 1.00 0.00 N ATOM 0 H HIS A 30 -10.530 6.386 2.693 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.175 7.109 1.445 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -10.465 5.312 0.579 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -8.961 5.419 -0.314 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -10.195 2.851 1.753 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.375 3.455 3.496 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.354 1.865 3.314 1.00 0.00 H new ATOM 521 N LEU A 37 -1.291 12.010 -1.948 1.00 0.00 N ATOM 522 CA LEU A 37 -0.356 11.373 -2.869 1.00 0.00 C ATOM 523 C LEU A 37 -0.372 12.067 -4.228 1.00 0.00 C ATOM 524 O LEU A 37 -1.419 12.186 -4.863 1.00 0.00 O ATOM 525 CB LEU A 37 -0.703 9.892 -3.037 1.00 0.00 C ATOM 526 CG LEU A 37 -1.120 9.153 -1.765 1.00 0.00 C ATOM 527 CD1 LEU A 37 -0.415 9.738 -0.552 1.00 0.00 C ATOM 528 CD2 LEU A 37 -2.630 9.210 -1.586 1.00 0.00 C ATOM 0 HA LEU A 37 0.646 11.460 -2.448 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.511 9.809 -3.763 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.162 9.383 -3.463 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.825 8.108 -1.862 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.724 9.199 0.344 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.664 9.644 -0.678 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -0.678 10.791 -0.451 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.909 8.679 -0.676 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.949 10.250 -1.512 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.116 8.742 -2.442 1.00 0.00 H new ATOM 540 N ARG A 38 0.797 12.522 -4.667 1.00 0.00 N ATOM 541 CA ARG A 38 0.919 13.203 -5.950 1.00 0.00 C ATOM 542 C ARG A 38 1.837 12.429 -6.892 1.00 0.00 C ATOM 543 O ARG A 38 1.672 12.474 -8.111 1.00 0.00 O ATOM 544 CB ARG A 38 1.454 14.622 -5.750 1.00 0.00 C ATOM 545 CG ARG A 38 0.934 15.297 -4.492 1.00 0.00 C ATOM 546 CD ARG A 38 1.868 15.073 -3.312 1.00 0.00 C ATOM 547 NE ARG A 38 1.415 15.775 -2.114 1.00 0.00 N ATOM 548 CZ ARG A 38 1.728 17.036 -1.839 1.00 0.00 C ATOM 549 NH1 ARG A 38 2.491 17.731 -2.672 1.00 0.00 N ATOM 550 NH2 ARG A 38 1.278 17.606 -0.729 1.00 0.00 N ATOM 0 H ARG A 38 1.673 12.431 -4.153 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.072 13.256 -6.400 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.543 14.589 -5.711 1.00 0.00 H new ATOM 0 HB3 ARG A 38 1.185 15.228 -6.615 1.00 0.00 H new ATOM 0 HG2 ARG A 38 0.823 16.366 -4.671 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.056 14.909 -4.252 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.937 14.006 -3.102 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.870 15.412 -3.574 1.00 0.00 H new ATOM 0 HE ARG A 38 0.826 15.269 -1.452 1.00 0.00 H new ATOM 0 HH11 ARG A 38 2.839 17.297 -3.527 1.00 0.00 H new ATOM 0 HH12 ARG A 38 2.729 18.699 -2.458 1.00 0.00 H new ATOM 0 HH21 ARG A 38 0.691 17.076 -0.085 1.00 0.00 H new ATOM 0 HH22 ARG A 38 1.519 18.575 -0.519 1.00 0.00 H new ATOM 564 N PHE A 39 2.803 11.721 -6.318 1.00 0.00 N ATOM 565 CA PHE A 39 3.749 10.939 -7.106 1.00 0.00 C ATOM 566 C PHE A 39 3.350 9.466 -7.129 1.00 0.00 C ATOM 567 O PHE A 39 3.570 8.722 -6.174 1.00 0.00 O ATOM 568 CB PHE A 39 5.162 11.086 -6.539 1.00 0.00 C ATOM 569 CG PHE A 39 5.532 12.505 -6.212 1.00 0.00 C ATOM 570 CD1 PHE A 39 5.007 13.131 -5.093 1.00 0.00 C ATOM 571 CD2 PHE A 39 6.405 13.212 -7.023 1.00 0.00 C ATOM 572 CE1 PHE A 39 5.344 14.436 -4.790 1.00 0.00 C ATOM 573 CE2 PHE A 39 6.746 14.518 -6.725 1.00 0.00 C ATOM 574 CZ PHE A 39 6.216 15.130 -5.606 1.00 0.00 C ATOM 0 H PHE A 39 2.952 11.672 -5.310 1.00 0.00 H new ATOM 0 HA PHE A 39 3.733 11.319 -8.128 1.00 0.00 H new ATOM 0 HB2 PHE A 39 5.248 10.479 -5.637 1.00 0.00 H new ATOM 0 HB3 PHE A 39 5.877 10.689 -7.260 1.00 0.00 H new ATOM 0 HD1 PHE A 39 4.326 12.592 -4.450 1.00 0.00 H new ATOM 0 HD2 PHE A 39 6.824 12.737 -7.898 1.00 0.00 H new ATOM 0 HE1 PHE A 39 4.926 14.913 -3.916 1.00 0.00 H new ATOM 0 HE2 PHE A 39 7.426 15.059 -7.366 1.00 0.00 H new ATOM 0 HZ PHE A 39 6.483 16.149 -5.369 1.00 0.00 H new ATOM 584 N PRO A 40 2.747 9.035 -8.247 1.00 0.00 N ATOM 585 CA PRO A 40 2.304 7.649 -8.424 1.00 0.00 C ATOM 586 C PRO A 40 3.473 6.680 -8.563 1.00 0.00 C ATOM 587 O PRO A 40 4.625 7.095 -8.686 1.00 0.00 O ATOM 588 CB PRO A 40 1.492 7.698 -9.721 1.00 0.00 C ATOM 589 CG PRO A 40 2.043 8.863 -10.468 1.00 0.00 C ATOM 590 CD PRO A 40 2.452 9.867 -9.426 1.00 0.00 C ATOM 0 HA PRO A 40 1.738 7.289 -7.565 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.600 6.775 -10.291 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.429 7.825 -9.518 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.895 8.567 -11.080 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.297 9.283 -11.142 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.324 10.441 -9.741 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.655 10.583 -9.223 1.00 0.00 H new ATOM 598 N CYS A 41 3.169 5.386 -8.543 1.00 0.00 N ATOM 599 CA CYS A 41 4.194 4.357 -8.667 1.00 0.00 C ATOM 600 C CYS A 41 4.167 3.727 -10.056 1.00 0.00 C ATOM 601 O CYS A 41 3.256 2.968 -10.387 1.00 0.00 O ATOM 602 CB CYS A 41 3.994 3.277 -7.601 1.00 0.00 C ATOM 603 SG CYS A 41 5.405 2.139 -7.422 1.00 0.00 S ATOM 0 H CYS A 41 2.220 5.026 -8.442 1.00 0.00 H new ATOM 0 HA CYS A 41 5.166 4.828 -8.520 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.806 3.759 -6.642 1.00 0.00 H new ATOM 0 HB3 CYS A 41 3.104 2.699 -7.847 1.00 0.00 H new ATOM 0 HG CYS A 41 6.408 2.772 -6.890 1.00 0.00 H new ATOM 608 N GLU A 42 5.172 4.048 -10.865 1.00 0.00 N ATOM 609 CA GLU A 42 5.263 3.514 -12.219 1.00 0.00 C ATOM 610 C GLU A 42 5.513 2.008 -12.194 1.00 0.00 C ATOM 611 O GLU A 42 5.606 1.366 -13.240 1.00 0.00 O ATOM 612 CB GLU A 42 6.380 4.215 -12.994 1.00 0.00 C ATOM 613 CG GLU A 42 7.775 3.863 -12.503 1.00 0.00 C ATOM 614 CD GLU A 42 8.841 4.103 -13.554 1.00 0.00 C ATOM 615 OE1 GLU A 42 8.973 5.256 -14.014 1.00 0.00 O ATOM 616 OE2 GLU A 42 9.544 3.136 -13.916 1.00 0.00 O ATOM 0 H GLU A 42 5.934 4.675 -10.606 1.00 0.00 H new ATOM 0 HA GLU A 42 4.313 3.699 -12.720 1.00 0.00 H new ATOM 0 HB2 GLU A 42 6.298 3.953 -14.049 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.240 5.293 -12.921 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.004 4.455 -11.617 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.797 2.816 -12.202 1.00 0.00 H new ATOM 623 N PHE A 43 5.621 1.452 -10.992 1.00 0.00 N ATOM 624 CA PHE A 43 5.862 0.023 -10.830 1.00 0.00 C ATOM 625 C PHE A 43 4.547 -0.737 -10.681 1.00 0.00 C ATOM 626 O PHE A 43 4.298 -1.713 -11.387 1.00 0.00 O ATOM 627 CB PHE A 43 6.752 -0.230 -9.611 1.00 0.00 C ATOM 628 CG PHE A 43 8.210 -0.354 -9.948 1.00 0.00 C ATOM 629 CD1 PHE A 43 9.025 0.767 -9.977 1.00 0.00 C ATOM 630 CD2 PHE A 43 8.766 -1.589 -10.237 1.00 0.00 C ATOM 631 CE1 PHE A 43 10.367 0.656 -10.288 1.00 0.00 C ATOM 632 CE2 PHE A 43 10.108 -1.706 -10.548 1.00 0.00 C ATOM 633 CZ PHE A 43 10.909 -0.582 -10.572 1.00 0.00 C ATOM 0 H PHE A 43 5.545 1.969 -10.116 1.00 0.00 H new ATOM 0 HA PHE A 43 6.370 -0.338 -11.724 1.00 0.00 H new ATOM 0 HB2 PHE A 43 6.620 0.585 -8.899 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.423 -1.143 -9.114 1.00 0.00 H new ATOM 0 HD1 PHE A 43 8.607 1.737 -9.754 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.144 -2.471 -10.219 1.00 0.00 H new ATOM 0 HE1 PHE A 43 10.991 1.537 -10.309 1.00 0.00 H new ATOM 0 HE2 PHE A 43 10.529 -2.675 -10.772 1.00 0.00 H new ATOM 0 HZ PHE A 43 11.958 -0.671 -10.813 1.00 0.00 H new ATOM 643 N CYS A 44 3.709 -0.281 -9.755 1.00 0.00 N ATOM 644 CA CYS A 44 2.420 -0.916 -9.511 1.00 0.00 C ATOM 645 C CYS A 44 1.274 0.050 -9.798 1.00 0.00 C ATOM 646 O CYS A 44 0.217 -0.351 -10.283 1.00 0.00 O ATOM 647 CB CYS A 44 2.336 -1.409 -8.065 1.00 0.00 C ATOM 648 SG CYS A 44 2.548 -0.096 -6.819 1.00 0.00 S ATOM 0 H CYS A 44 3.900 0.526 -9.162 1.00 0.00 H new ATOM 0 HA CYS A 44 2.330 -1.768 -10.184 1.00 0.00 H new ATOM 0 HB2 CYS A 44 1.369 -1.889 -7.911 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.099 -2.172 -7.907 1.00 0.00 H new ATOM 0 HG CYS A 44 3.569 0.644 -7.137 1.00 0.00 H new ATOM 653 N GLY A 45 1.493 1.326 -9.495 1.00 0.00 N ATOM 654 CA GLY A 45 0.471 2.330 -9.727 1.00 0.00 C ATOM 655 C GLY A 45 0.111 3.093 -8.467 1.00 0.00 C ATOM 656 O GLY A 45 -0.625 4.078 -8.518 1.00 0.00 O ATOM 0 H GLY A 45 2.360 1.682 -9.093 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.820 3.031 -10.485 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.423 1.849 -10.125 1.00 0.00 H new ATOM 660 N LYS A 46 0.630 2.636 -7.332 1.00 0.00 N ATOM 661 CA LYS A 46 0.360 3.282 -6.053 1.00 0.00 C ATOM 662 C LYS A 46 0.653 4.777 -6.125 1.00 0.00 C ATOM 663 O LYS A 46 1.045 5.292 -7.173 1.00 0.00 O ATOM 664 CB LYS A 46 1.200 2.639 -4.947 1.00 0.00 C ATOM 665 CG LYS A 46 0.523 1.454 -4.280 1.00 0.00 C ATOM 666 CD LYS A 46 1.358 0.909 -3.133 1.00 0.00 C ATOM 667 CE LYS A 46 1.006 1.584 -1.816 1.00 0.00 C ATOM 668 NZ LYS A 46 -0.311 1.126 -1.293 1.00 0.00 N ATOM 0 H LYS A 46 1.240 1.821 -7.272 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.697 3.148 -5.823 1.00 0.00 H new ATOM 0 HB2 LYS A 46 2.151 2.314 -5.368 1.00 0.00 H new ATOM 0 HB3 LYS A 46 1.426 3.391 -4.191 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -0.456 1.755 -3.908 1.00 0.00 H new ATOM 0 HG3 LYS A 46 0.356 0.667 -5.016 1.00 0.00 H new ATOM 0 HD2 LYS A 46 1.200 -0.166 -3.046 1.00 0.00 H new ATOM 0 HD3 LYS A 46 2.416 1.059 -3.348 1.00 0.00 H new ATOM 0 HE2 LYS A 46 1.782 1.373 -1.081 1.00 0.00 H new ATOM 0 HE3 LYS A 46 0.985 2.665 -1.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -0.396 1.387 -0.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -1.076 1.578 -1.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -0.383 0.093 -1.389 1.00 0.00 H new ATOM 682 N ARG A 47 0.462 5.467 -5.006 1.00 0.00 N ATOM 683 CA ARG A 47 0.706 6.903 -4.943 1.00 0.00 C ATOM 684 C ARG A 47 1.199 7.311 -3.558 1.00 0.00 C ATOM 685 O ARG A 47 0.761 6.763 -2.545 1.00 0.00 O ATOM 686 CB ARG A 47 -0.568 7.675 -5.290 1.00 0.00 C ATOM 687 CG ARG A 47 -1.102 7.375 -6.681 1.00 0.00 C ATOM 688 CD ARG A 47 -2.522 7.891 -6.856 1.00 0.00 C ATOM 689 NE ARG A 47 -2.867 8.076 -8.263 1.00 0.00 N ATOM 690 CZ ARG A 47 -2.698 9.220 -8.916 1.00 0.00 C ATOM 691 NH1 ARG A 47 -2.191 10.275 -8.293 1.00 0.00 N ATOM 692 NH2 ARG A 47 -3.036 9.311 -10.196 1.00 0.00 N ATOM 0 H ARG A 47 0.139 5.055 -4.131 1.00 0.00 H new ATOM 0 HA ARG A 47 1.480 7.146 -5.671 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.338 7.438 -4.556 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.369 8.744 -5.209 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.453 7.833 -7.428 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -1.080 6.299 -6.856 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -3.221 7.190 -6.400 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -2.631 8.838 -6.328 1.00 0.00 H new ATOM 0 HE ARG A 47 -3.259 7.284 -8.772 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -1.929 10.209 -7.309 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.062 11.152 -8.797 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -3.426 8.502 -10.679 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -2.906 10.190 -10.697 1.00 0.00 H new ATOM 706 N PHE A 48 2.113 8.274 -3.520 1.00 0.00 N ATOM 707 CA PHE A 48 2.667 8.754 -2.259 1.00 0.00 C ATOM 708 C PHE A 48 2.647 10.279 -2.202 1.00 0.00 C ATOM 709 O PHE A 48 2.667 10.949 -3.234 1.00 0.00 O ATOM 710 CB PHE A 48 4.099 8.244 -2.080 1.00 0.00 C ATOM 711 CG PHE A 48 4.205 6.746 -2.075 1.00 0.00 C ATOM 712 CD1 PHE A 48 3.844 6.009 -3.192 1.00 0.00 C ATOM 713 CD2 PHE A 48 4.667 6.074 -0.955 1.00 0.00 C ATOM 714 CE1 PHE A 48 3.940 4.631 -3.190 1.00 0.00 C ATOM 715 CE2 PHE A 48 4.766 4.696 -0.947 1.00 0.00 C ATOM 716 CZ PHE A 48 4.403 3.973 -2.067 1.00 0.00 C ATOM 0 H PHE A 48 2.486 8.738 -4.348 1.00 0.00 H new ATOM 0 HA PHE A 48 2.048 8.370 -1.449 1.00 0.00 H new ATOM 0 HB2 PHE A 48 4.721 8.642 -2.882 1.00 0.00 H new ATOM 0 HB3 PHE A 48 4.500 8.632 -1.144 1.00 0.00 H new ATOM 0 HD1 PHE A 48 3.484 6.518 -4.074 1.00 0.00 H new ATOM 0 HD2 PHE A 48 4.953 6.634 -0.077 1.00 0.00 H new ATOM 0 HE1 PHE A 48 3.653 4.068 -4.066 1.00 0.00 H new ATOM 0 HE2 PHE A 48 5.127 4.185 -0.067 1.00 0.00 H new ATOM 0 HZ PHE A 48 4.481 2.896 -2.065 1.00 0.00 H new ATOM 726 N GLU A 49 2.608 10.819 -0.988 1.00 0.00 N ATOM 727 CA GLU A 49 2.584 12.264 -0.796 1.00 0.00 C ATOM 728 C GLU A 49 3.853 12.907 -1.347 1.00 0.00 C ATOM 729 O GLU A 49 3.893 14.111 -1.602 1.00 0.00 O ATOM 730 CB GLU A 49 2.431 12.602 0.689 1.00 0.00 C ATOM 731 CG GLU A 49 3.362 11.809 1.592 1.00 0.00 C ATOM 732 CD GLU A 49 3.770 12.582 2.830 1.00 0.00 C ATOM 733 OE1 GLU A 49 4.479 13.601 2.686 1.00 0.00 O ATOM 734 OE2 GLU A 49 3.383 12.169 3.943 1.00 0.00 O ATOM 0 H GLU A 49 2.592 10.278 -0.123 1.00 0.00 H new ATOM 0 HA GLU A 49 1.729 12.663 -1.342 1.00 0.00 H new ATOM 0 HB2 GLU A 49 2.619 13.666 0.832 1.00 0.00 H new ATOM 0 HB3 GLU A 49 1.400 12.417 0.991 1.00 0.00 H new ATOM 0 HG2 GLU A 49 2.871 10.883 1.892 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.254 11.529 1.032 1.00 0.00 H new ATOM 741 N LYS A 50 4.890 12.096 -1.528 1.00 0.00 N ATOM 742 CA LYS A 50 6.162 12.583 -2.049 1.00 0.00 C ATOM 743 C LYS A 50 6.943 11.457 -2.717 1.00 0.00 C ATOM 744 O LYS A 50 6.657 10.274 -2.529 1.00 0.00 O ATOM 745 CB LYS A 50 6.996 13.198 -0.923 1.00 0.00 C ATOM 746 CG LYS A 50 6.679 12.629 0.450 1.00 0.00 C ATOM 747 CD LYS A 50 7.786 12.928 1.446 1.00 0.00 C ATOM 748 CE LYS A 50 7.818 14.403 1.819 1.00 0.00 C ATOM 749 NZ LYS A 50 8.378 14.619 3.181 1.00 0.00 N ATOM 0 H LYS A 50 4.874 11.097 -1.321 1.00 0.00 H new ATOM 0 HA LYS A 50 5.951 13.348 -2.796 1.00 0.00 H new ATOM 0 HB2 LYS A 50 8.053 13.040 -1.137 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.832 14.275 -0.907 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.740 13.049 0.811 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.538 11.551 0.374 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.641 12.328 2.344 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.747 12.638 1.021 1.00 0.00 H new ATOM 0 HE2 LYS A 50 8.416 14.949 1.090 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.808 14.811 1.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.383 15.636 3.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 7.793 14.119 3.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 9.351 14.253 3.219 1.00 0.00 H new ATOM 763 N PRO A 51 7.954 11.830 -3.516 1.00 0.00 N ATOM 764 CA PRO A 51 8.798 10.865 -4.227 1.00 0.00 C ATOM 765 C PRO A 51 9.704 10.081 -3.283 1.00 0.00 C ATOM 766 O PRO A 51 9.853 8.866 -3.416 1.00 0.00 O ATOM 767 CB PRO A 51 9.633 11.745 -5.160 1.00 0.00 C ATOM 768 CG PRO A 51 9.670 13.077 -4.494 1.00 0.00 C ATOM 769 CD PRO A 51 8.351 13.222 -3.786 1.00 0.00 C ATOM 0 HA PRO A 51 8.206 10.110 -4.745 1.00 0.00 H new ATOM 0 HB2 PRO A 51 10.637 11.341 -5.292 1.00 0.00 H new ATOM 0 HB3 PRO A 51 9.183 11.810 -6.150 1.00 0.00 H new ATOM 0 HG2 PRO A 51 10.500 13.138 -3.790 1.00 0.00 H new ATOM 0 HG3 PRO A 51 9.811 13.874 -5.224 1.00 0.00 H new ATOM 0 HD2 PRO A 51 8.450 13.797 -2.866 1.00 0.00 H new ATOM 0 HD3 PRO A 51 7.617 13.736 -4.406 1.00 0.00 H new ATOM 777 N ASP A 52 10.305 10.783 -2.328 1.00 0.00 N ATOM 778 CA ASP A 52 11.195 10.152 -1.361 1.00 0.00 C ATOM 779 C ASP A 52 10.619 8.825 -0.878 1.00 0.00 C ATOM 780 O ASP A 52 11.353 7.860 -0.663 1.00 0.00 O ATOM 781 CB ASP A 52 11.431 11.083 -0.170 1.00 0.00 C ATOM 782 CG ASP A 52 12.789 10.873 0.469 1.00 0.00 C ATOM 783 OD1 ASP A 52 13.770 11.482 -0.008 1.00 0.00 O ATOM 784 OD2 ASP A 52 12.872 10.101 1.446 1.00 0.00 O ATOM 0 H ASP A 52 10.192 11.789 -2.203 1.00 0.00 H new ATOM 0 HA ASP A 52 12.147 9.956 -1.854 1.00 0.00 H new ATOM 0 HB2 ASP A 52 11.344 12.118 -0.499 1.00 0.00 H new ATOM 0 HB3 ASP A 52 10.653 10.919 0.575 1.00 0.00 H new ATOM 789 N SER A 53 9.302 8.783 -0.709 1.00 0.00 N ATOM 790 CA SER A 53 8.628 7.576 -0.246 1.00 0.00 C ATOM 791 C SER A 53 8.390 6.609 -1.403 1.00 0.00 C ATOM 792 O SER A 53 8.365 5.393 -1.216 1.00 0.00 O ATOM 793 CB SER A 53 7.296 7.931 0.418 1.00 0.00 C ATOM 794 OG SER A 53 7.503 8.603 1.648 1.00 0.00 O ATOM 0 H SER A 53 8.680 9.572 -0.886 1.00 0.00 H new ATOM 0 HA SER A 53 9.272 7.089 0.486 1.00 0.00 H new ATOM 0 HB2 SER A 53 6.709 8.561 -0.250 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.718 7.023 0.589 1.00 0.00 H new ATOM 0 HG SER A 53 6.637 8.821 2.052 1.00 0.00 H new ATOM 800 N VAL A 54 8.216 7.161 -2.600 1.00 0.00 N ATOM 801 CA VAL A 54 7.981 6.350 -3.789 1.00 0.00 C ATOM 802 C VAL A 54 9.243 5.598 -4.199 1.00 0.00 C ATOM 803 O VAL A 54 9.172 4.541 -4.824 1.00 0.00 O ATOM 804 CB VAL A 54 7.503 7.212 -4.971 1.00 0.00 C ATOM 805 CG1 VAL A 54 8.000 6.636 -6.288 1.00 0.00 C ATOM 806 CG2 VAL A 54 5.986 7.326 -4.969 1.00 0.00 C ATOM 0 H VAL A 54 8.233 8.166 -2.772 1.00 0.00 H new ATOM 0 HA VAL A 54 7.201 5.633 -3.534 1.00 0.00 H new ATOM 0 HB VAL A 54 7.920 8.213 -4.859 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.652 7.259 -7.112 1.00 0.00 H new ATOM 0 HG12 VAL A 54 9.090 6.612 -6.286 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.615 5.624 -6.411 1.00 0.00 H new ATOM 0 HG21 VAL A 54 5.666 7.939 -5.812 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.546 6.332 -5.055 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.657 7.789 -4.038 1.00 0.00 H new ATOM 816 N ALA A 55 10.397 6.152 -3.843 1.00 0.00 N ATOM 817 CA ALA A 55 11.675 5.533 -4.171 1.00 0.00 C ATOM 818 C ALA A 55 11.976 4.366 -3.238 1.00 0.00 C ATOM 819 O ALA A 55 12.512 3.342 -3.662 1.00 0.00 O ATOM 820 CB ALA A 55 12.792 6.564 -4.108 1.00 0.00 C ATOM 0 H ALA A 55 10.473 7.029 -3.327 1.00 0.00 H new ATOM 0 HA ALA A 55 11.612 5.144 -5.187 1.00 0.00 H new ATOM 0 HB1 ALA A 55 13.741 6.088 -4.355 1.00 0.00 H new ATOM 0 HB2 ALA A 55 12.590 7.363 -4.821 1.00 0.00 H new ATOM 0 HB3 ALA A 55 12.846 6.981 -3.102 1.00 0.00 H new ATOM 826 N ALA A 56 11.628 4.527 -1.965 1.00 0.00 N ATOM 827 CA ALA A 56 11.860 3.485 -0.972 1.00 0.00 C ATOM 828 C ALA A 56 10.869 2.338 -1.139 1.00 0.00 C ATOM 829 O ALA A 56 11.230 1.168 -1.004 1.00 0.00 O ATOM 830 CB ALA A 56 11.769 4.064 0.431 1.00 0.00 C ATOM 0 H ALA A 56 11.185 5.369 -1.597 1.00 0.00 H new ATOM 0 HA ALA A 56 12.864 3.088 -1.125 1.00 0.00 H new ATOM 0 HB1 ALA A 56 11.944 3.275 1.162 1.00 0.00 H new ATOM 0 HB2 ALA A 56 12.520 4.844 0.552 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.777 4.488 0.586 1.00 0.00 H new ATOM 836 N HIS A 57 9.618 2.680 -1.431 1.00 0.00 N ATOM 837 CA HIS A 57 8.575 1.678 -1.616 1.00 0.00 C ATOM 838 C HIS A 57 8.990 0.647 -2.661 1.00 0.00 C ATOM 839 O HIS A 57 8.678 -0.538 -2.537 1.00 0.00 O ATOM 840 CB HIS A 57 7.264 2.346 -2.033 1.00 0.00 C ATOM 841 CG HIS A 57 6.369 1.456 -2.839 1.00 0.00 C ATOM 842 ND1 HIS A 57 5.769 0.326 -2.324 1.00 0.00 N ATOM 843 CD2 HIS A 57 5.970 1.536 -4.130 1.00 0.00 C ATOM 844 CE1 HIS A 57 5.042 -0.251 -3.264 1.00 0.00 C ATOM 845 NE2 HIS A 57 5.147 0.464 -4.370 1.00 0.00 N ATOM 0 H HIS A 57 9.302 3.643 -1.545 1.00 0.00 H new ATOM 0 HA HIS A 57 8.426 1.165 -0.666 1.00 0.00 H new ATOM 0 HB2 HIS A 57 6.731 2.671 -1.139 1.00 0.00 H new ATOM 0 HB3 HIS A 57 7.490 3.241 -2.612 1.00 0.00 H new ATOM 0 HD2 HIS A 57 6.248 2.301 -4.840 1.00 0.00 H new ATOM 0 HE1 HIS A 57 4.461 -1.154 -3.148 1.00 0.00 H new ATOM 0 HE2 HIS A 57 4.691 0.254 -5.258 1.00 0.00 H new ATOM 853 N ARG A 58 9.693 1.106 -3.691 1.00 0.00 N ATOM 854 CA ARG A 58 10.149 0.225 -4.759 1.00 0.00 C ATOM 855 C ARG A 58 11.256 -0.701 -4.264 1.00 0.00 C ATOM 856 O ARG A 58 11.521 -1.744 -4.862 1.00 0.00 O ATOM 857 CB ARG A 58 10.650 1.046 -5.948 1.00 0.00 C ATOM 858 CG ARG A 58 9.618 2.019 -6.494 1.00 0.00 C ATOM 859 CD ARG A 58 10.276 3.261 -7.075 1.00 0.00 C ATOM 860 NE ARG A 58 11.121 2.946 -8.223 1.00 0.00 N ATOM 861 CZ ARG A 58 12.435 2.766 -8.142 1.00 0.00 C ATOM 862 NH1 ARG A 58 13.050 2.868 -6.972 1.00 0.00 N ATOM 863 NH2 ARG A 58 13.136 2.482 -9.233 1.00 0.00 N ATOM 0 H ARG A 58 9.959 2.084 -3.808 1.00 0.00 H new ATOM 0 HA ARG A 58 9.304 -0.385 -5.078 1.00 0.00 H new ATOM 0 HB2 ARG A 58 11.538 1.602 -5.646 1.00 0.00 H new ATOM 0 HB3 ARG A 58 10.955 0.367 -6.745 1.00 0.00 H new ATOM 0 HG2 ARG A 58 9.024 1.527 -7.264 1.00 0.00 H new ATOM 0 HG3 ARG A 58 8.932 2.308 -5.698 1.00 0.00 H new ATOM 0 HD2 ARG A 58 9.506 3.972 -7.376 1.00 0.00 H new ATOM 0 HD3 ARG A 58 10.876 3.747 -6.306 1.00 0.00 H new ATOM 0 HE ARG A 58 10.678 2.859 -9.138 1.00 0.00 H new ATOM 0 HH11 ARG A 58 12.514 3.085 -6.132 1.00 0.00 H new ATOM 0 HH12 ARG A 58 14.059 2.729 -6.912 1.00 0.00 H new ATOM 0 HH21 ARG A 58 12.666 2.402 -10.135 1.00 0.00 H new ATOM 0 HH22 ARG A 58 14.145 2.344 -9.170 1.00 0.00 H new ATOM 877 N SER A 59 11.901 -0.312 -3.168 1.00 0.00 N ATOM 878 CA SER A 59 12.982 -1.105 -2.595 1.00 0.00 C ATOM 879 C SER A 59 12.454 -2.044 -1.515 1.00 0.00 C ATOM 880 O SER A 59 13.196 -2.860 -0.968 1.00 0.00 O ATOM 881 CB SER A 59 14.059 -0.189 -2.009 1.00 0.00 C ATOM 882 OG SER A 59 14.936 0.278 -3.019 1.00 0.00 O ATOM 0 H SER A 59 11.693 0.548 -2.660 1.00 0.00 H new ATOM 0 HA SER A 59 13.420 -1.706 -3.392 1.00 0.00 H new ATOM 0 HB2 SER A 59 13.588 0.659 -1.511 1.00 0.00 H new ATOM 0 HB3 SER A 59 14.627 -0.729 -1.251 1.00 0.00 H new ATOM 0 HG SER A 59 15.614 0.862 -2.619 1.00 0.00 H new ATOM 888 N LYS A 60 11.167 -1.922 -1.212 1.00 0.00 N ATOM 889 CA LYS A 60 10.536 -2.759 -0.198 1.00 0.00 C ATOM 890 C LYS A 60 9.431 -3.615 -0.810 1.00 0.00 C ATOM 891 O LYS A 60 9.196 -4.743 -0.378 1.00 0.00 O ATOM 892 CB LYS A 60 9.962 -1.892 0.924 1.00 0.00 C ATOM 893 CG LYS A 60 10.960 -0.903 1.500 1.00 0.00 C ATOM 894 CD LYS A 60 12.116 -1.613 2.186 1.00 0.00 C ATOM 895 CE LYS A 60 11.742 -2.058 3.591 1.00 0.00 C ATOM 896 NZ LYS A 60 11.057 -3.380 3.590 1.00 0.00 N ATOM 0 H LYS A 60 10.539 -1.251 -1.654 1.00 0.00 H new ATOM 0 HA LYS A 60 11.297 -3.421 0.216 1.00 0.00 H new ATOM 0 HB2 LYS A 60 9.099 -1.345 0.544 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.602 -2.539 1.724 1.00 0.00 H new ATOM 0 HG2 LYS A 60 11.344 -0.266 0.703 1.00 0.00 H new ATOM 0 HG3 LYS A 60 10.457 -0.251 2.214 1.00 0.00 H new ATOM 0 HD2 LYS A 60 12.414 -2.480 1.596 1.00 0.00 H new ATOM 0 HD3 LYS A 60 12.978 -0.947 2.231 1.00 0.00 H new ATOM 0 HE2 LYS A 60 12.641 -2.115 4.205 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.091 -1.312 4.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 10.031 -3.240 3.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 11.254 -3.872 2.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 11.406 -3.953 4.385 1.00 0.00 H new ATOM 910 N SER A 61 8.757 -3.071 -1.818 1.00 0.00 N ATOM 911 CA SER A 61 7.675 -3.784 -2.487 1.00 0.00 C ATOM 912 C SER A 61 8.102 -4.233 -3.881 1.00 0.00 C ATOM 913 O SER A 61 7.622 -5.245 -4.394 1.00 0.00 O ATOM 914 CB SER A 61 6.434 -2.895 -2.584 1.00 0.00 C ATOM 915 OG SER A 61 5.670 -2.956 -1.392 1.00 0.00 O ATOM 0 H SER A 61 8.941 -2.139 -2.189 1.00 0.00 H new ATOM 0 HA SER A 61 7.435 -4.668 -1.896 1.00 0.00 H new ATOM 0 HB2 SER A 61 6.735 -1.865 -2.775 1.00 0.00 H new ATOM 0 HB3 SER A 61 5.822 -3.210 -3.429 1.00 0.00 H new ATOM 0 HG SER A 61 4.883 -2.378 -1.478 1.00 0.00 H new ATOM 921 N HIS A 62 9.008 -3.474 -4.490 1.00 0.00 N ATOM 922 CA HIS A 62 9.501 -3.794 -5.825 1.00 0.00 C ATOM 923 C HIS A 62 11.002 -4.067 -5.799 1.00 0.00 C ATOM 924 O HIS A 62 11.724 -3.794 -6.758 1.00 0.00 O ATOM 925 CB HIS A 62 9.196 -2.649 -6.792 1.00 0.00 C ATOM 926 CG HIS A 62 7.732 -2.379 -6.957 1.00 0.00 C ATOM 927 ND1 HIS A 62 6.852 -3.300 -7.486 1.00 0.00 N ATOM 928 CD2 HIS A 62 6.995 -1.284 -6.659 1.00 0.00 C ATOM 929 CE1 HIS A 62 5.637 -2.782 -7.507 1.00 0.00 C ATOM 930 NE2 HIS A 62 5.696 -1.559 -7.010 1.00 0.00 N ATOM 0 H HIS A 62 9.415 -2.633 -4.080 1.00 0.00 H new ATOM 0 HA HIS A 62 8.992 -4.695 -6.167 1.00 0.00 H new ATOM 0 HB2 HIS A 62 9.686 -1.743 -6.436 1.00 0.00 H new ATOM 0 HB3 HIS A 62 9.626 -2.882 -7.766 1.00 0.00 H new ATOM 0 HD2 HIS A 62 7.360 -0.365 -6.226 1.00 0.00 H new ATOM 0 HE1 HIS A 62 4.747 -3.274 -7.869 1.00 0.00 H new ATOM 0 HE2 HIS A 62 4.906 -0.923 -6.904 1.00 0.00 H new ATOM 938 N PRO A 63 11.484 -4.619 -4.675 1.00 0.00 N ATOM 939 CA PRO A 63 12.903 -4.941 -4.497 1.00 0.00 C ATOM 940 C PRO A 63 13.348 -6.104 -5.376 1.00 0.00 C ATOM 941 O PRO A 63 14.537 -6.412 -5.460 1.00 0.00 O ATOM 942 CB PRO A 63 12.998 -5.321 -3.018 1.00 0.00 C ATOM 943 CG PRO A 63 11.629 -5.787 -2.658 1.00 0.00 C ATOM 944 CD PRO A 63 10.681 -4.971 -3.492 1.00 0.00 C ATOM 0 HA PRO A 63 13.548 -4.109 -4.779 1.00 0.00 H new ATOM 0 HB2 PRO A 63 13.738 -6.105 -2.857 1.00 0.00 H new ATOM 0 HB3 PRO A 63 13.299 -4.469 -2.409 1.00 0.00 H new ATOM 0 HG2 PRO A 63 11.512 -6.851 -2.863 1.00 0.00 H new ATOM 0 HG3 PRO A 63 11.435 -5.644 -1.595 1.00 0.00 H new ATOM 0 HD2 PRO A 63 9.793 -5.541 -3.764 1.00 0.00 H new ATOM 0 HD3 PRO A 63 10.339 -4.083 -2.960 1.00 0.00 H new ATOM 952 N ALA A 64 12.387 -6.748 -6.030 1.00 0.00 N ATOM 953 CA ALA A 64 12.680 -7.876 -6.905 1.00 0.00 C ATOM 954 C ALA A 64 12.630 -7.461 -8.371 1.00 0.00 C ATOM 955 O ALA A 64 13.052 -8.210 -9.254 1.00 0.00 O ATOM 956 CB ALA A 64 11.706 -9.015 -6.643 1.00 0.00 C ATOM 0 H ALA A 64 11.398 -6.507 -5.970 1.00 0.00 H new ATOM 0 HA ALA A 64 13.691 -8.220 -6.686 1.00 0.00 H new ATOM 0 HB1 ALA A 64 11.937 -9.851 -7.304 1.00 0.00 H new ATOM 0 HB2 ALA A 64 11.794 -9.338 -5.606 1.00 0.00 H new ATOM 0 HB3 ALA A 64 10.688 -8.674 -6.832 1.00 0.00 H new