USER MOD reduce.3.24.130724 H: found=0, std=0, add=413, rem=0, adj=15 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= -2.03! USER MOD Set 1.2: A 44 CYS SG : rot -47:sc= 1.38 USER MOD Set 1.3: A 57 HIS : no HD1:sc= -4.22! C(o=-9.7!,f=-9.1!) USER MOD Set 1.4: A 62 HIS : no HD1:sc= -4.83! C(o=-9.7!,f=-11!) USER MOD Set 2.1: A 10 CYS SG : rot 120:sc= -1.48 USER MOD Set 2.2: A 13 CYS SG : rot -34:sc= -0.704 USER MOD Set 2.3: A 26 HIS : no HD1:sc= -6.4! C(o=-17!,f=-21!) USER MOD Set 2.4: A 30 HIS : no HE2:sc= -8.53! C(o=-17!,f=-19!) USER MOD Single : A 9 GLN : amide:sc= -0.225 X(o=-0.22,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot -9:sc= -0.435 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -173:sc= -2.65 USER MOD Single : A 24 ASN : amide:sc= -0.299 K(o=-0.3,f=-3.8!) USER MOD Single : A 27 GLN : amide:sc= -0.528 K(o=-0.53,f=-5.5!) USER MOD Single : A 29 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0802) USER MOD Single : A 46 LYS NZ :NH3+ -159:sc= 0.442 (180deg=-0.0221) USER MOD Single : A 50 LYS NZ :NH3+ 154:sc= -1.38 (180deg=-3.23) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot -41:sc= 0.1 USER MOD Single : A 60 LYS NZ :NH3+ -145:sc= -0.0494 (180deg=-1.25) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -13.950 -11.799 8.175 1.00 0.00 N ATOM 60 CA GLY A 7 -13.536 -10.416 8.321 1.00 0.00 C ATOM 61 C GLY A 7 -13.253 -9.751 6.989 1.00 0.00 C ATOM 62 O GLY A 7 -12.632 -10.347 6.108 1.00 0.00 O ATOM 0 HA2 GLY A 7 -14.315 -9.860 8.843 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.642 -10.372 8.943 1.00 0.00 H new ATOM 66 N LEU A 8 -13.711 -8.513 6.839 1.00 0.00 N ATOM 67 CA LEU A 8 -13.505 -7.766 5.602 1.00 0.00 C ATOM 68 C LEU A 8 -12.043 -7.359 5.449 1.00 0.00 C ATOM 69 O LEU A 8 -11.300 -7.300 6.428 1.00 0.00 O ATOM 70 CB LEU A 8 -14.397 -6.523 5.579 1.00 0.00 C ATOM 71 CG LEU A 8 -15.851 -6.733 6.005 1.00 0.00 C ATOM 72 CD1 LEU A 8 -16.423 -5.455 6.599 1.00 0.00 C ATOM 73 CD2 LEU A 8 -16.691 -7.197 4.824 1.00 0.00 C ATOM 0 H LEU A 8 -14.227 -8.005 7.558 1.00 0.00 H new ATOM 0 HA LEU A 8 -13.772 -8.413 4.767 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -13.954 -5.770 6.230 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -14.391 -6.114 4.569 1.00 0.00 H new ATOM 0 HG LEU A 8 -15.877 -7.508 6.771 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -17.458 -5.623 6.896 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -15.837 -5.165 7.472 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -16.384 -4.659 5.855 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -17.722 -7.341 5.146 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -16.658 -6.444 4.036 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -16.295 -8.138 4.443 1.00 0.00 H new ATOM 85 N GLN A 9 -11.639 -7.077 4.215 1.00 0.00 N ATOM 86 CA GLN A 9 -10.266 -6.673 3.935 1.00 0.00 C ATOM 87 C GLN A 9 -10.222 -5.619 2.834 1.00 0.00 C ATOM 88 O GLN A 9 -10.647 -5.867 1.705 1.00 0.00 O ATOM 89 CB GLN A 9 -9.428 -7.887 3.528 1.00 0.00 C ATOM 90 CG GLN A 9 -8.013 -7.534 3.099 1.00 0.00 C ATOM 91 CD GLN A 9 -7.009 -8.612 3.457 1.00 0.00 C ATOM 92 OE1 GLN A 9 -7.127 -9.756 3.019 1.00 0.00 O ATOM 93 NE2 GLN A 9 -6.013 -8.251 4.257 1.00 0.00 N ATOM 0 H GLN A 9 -12.242 -7.121 3.394 1.00 0.00 H new ATOM 0 HA GLN A 9 -9.849 -6.240 4.844 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.382 -8.583 4.365 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -9.928 -8.405 2.710 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.994 -7.369 2.022 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.718 -6.597 3.570 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.954 -7.291 4.597 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.307 -8.934 4.532 1.00 0.00 H new ATOM 102 N CYS A 10 -9.706 -4.441 3.169 1.00 0.00 N ATOM 103 CA CYS A 10 -9.608 -3.348 2.210 1.00 0.00 C ATOM 104 C CYS A 10 -8.664 -3.711 1.067 1.00 0.00 C ATOM 105 O CYS A 10 -7.724 -4.484 1.247 1.00 0.00 O ATOM 106 CB CYS A 10 -9.119 -2.075 2.904 1.00 0.00 C ATOM 107 SG CYS A 10 -8.401 -0.840 1.774 1.00 0.00 S ATOM 0 H CYS A 10 -9.349 -4.219 4.098 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.601 -3.170 1.797 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -9.954 -1.621 3.437 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -8.373 -2.345 3.651 1.00 0.00 H new ATOM 0 HG CYS A 10 -9.083 0.265 1.849 1.00 0.00 H new ATOM 112 N GLU A 11 -8.923 -3.146 -0.109 1.00 0.00 N ATOM 113 CA GLU A 11 -8.097 -3.411 -1.281 1.00 0.00 C ATOM 114 C GLU A 11 -7.093 -2.283 -1.505 1.00 0.00 C ATOM 115 O GLU A 11 -5.968 -2.519 -1.945 1.00 0.00 O ATOM 116 CB GLU A 11 -8.975 -3.582 -2.522 1.00 0.00 C ATOM 117 CG GLU A 11 -9.585 -2.282 -3.020 1.00 0.00 C ATOM 118 CD GLU A 11 -10.893 -2.496 -3.756 1.00 0.00 C ATOM 119 OE1 GLU A 11 -11.912 -2.768 -3.087 1.00 0.00 O ATOM 120 OE2 GLU A 11 -10.898 -2.392 -5.001 1.00 0.00 O ATOM 0 H GLU A 11 -9.697 -2.503 -0.275 1.00 0.00 H new ATOM 0 HA GLU A 11 -7.546 -4.335 -1.105 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -8.379 -4.023 -3.321 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -9.776 -4.286 -2.296 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -9.753 -1.616 -2.173 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -8.877 -1.783 -3.682 1.00 0.00 H new ATOM 127 N ILE A 12 -7.510 -1.059 -1.201 1.00 0.00 N ATOM 128 CA ILE A 12 -6.648 0.105 -1.368 1.00 0.00 C ATOM 129 C ILE A 12 -5.274 -0.136 -0.754 1.00 0.00 C ATOM 130 O ILE A 12 -4.265 -0.182 -1.459 1.00 0.00 O ATOM 131 CB ILE A 12 -7.270 1.362 -0.731 1.00 0.00 C ATOM 132 CG1 ILE A 12 -8.535 1.771 -1.488 1.00 0.00 C ATOM 133 CG2 ILE A 12 -6.262 2.502 -0.718 1.00 0.00 C ATOM 134 CD1 ILE A 12 -9.802 1.181 -0.910 1.00 0.00 C ATOM 0 H ILE A 12 -8.439 -0.847 -0.838 1.00 0.00 H new ATOM 0 HA ILE A 12 -6.540 0.267 -2.441 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.544 1.133 0.299 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -8.615 2.858 -1.484 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -8.442 1.462 -2.529 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.716 3.384 -0.265 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.386 2.207 -0.140 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.961 2.733 -1.740 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -10.659 1.513 -1.496 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -9.743 0.093 -0.939 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.919 1.511 0.122 1.00 0.00 H new ATOM 146 N CYS A 13 -5.240 -0.292 0.565 1.00 0.00 N ATOM 147 CA CYS A 13 -3.990 -0.530 1.277 1.00 0.00 C ATOM 148 C CYS A 13 -3.847 -2.004 1.646 1.00 0.00 C ATOM 149 O CYS A 13 -2.765 -2.579 1.539 1.00 0.00 O ATOM 150 CB CYS A 13 -3.925 0.332 2.539 1.00 0.00 C ATOM 151 SG CYS A 13 -5.288 0.039 3.711 1.00 0.00 S ATOM 0 H CYS A 13 -6.065 -0.258 1.163 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.167 -0.257 0.617 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.978 0.145 3.045 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.929 1.383 2.249 1.00 0.00 H new ATOM 0 HG CYS A 13 -6.373 -0.243 3.053 1.00 0.00 H new ATOM 156 N GLY A 14 -4.948 -2.609 2.082 1.00 0.00 N ATOM 157 CA GLY A 14 -4.924 -4.009 2.461 1.00 0.00 C ATOM 158 C GLY A 14 -5.224 -4.218 3.932 1.00 0.00 C ATOM 159 O GLY A 14 -4.709 -5.148 4.553 1.00 0.00 O ATOM 0 H GLY A 14 -5.856 -2.154 2.179 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.653 -4.556 1.864 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.944 -4.428 2.230 1.00 0.00 H new ATOM 163 N PHE A 15 -6.060 -3.349 4.492 1.00 0.00 N ATOM 164 CA PHE A 15 -6.426 -3.440 5.900 1.00 0.00 C ATOM 165 C PHE A 15 -7.550 -4.453 6.105 1.00 0.00 C ATOM 166 O PHE A 15 -8.065 -5.029 5.147 1.00 0.00 O ATOM 167 CB PHE A 15 -6.857 -2.070 6.427 1.00 0.00 C ATOM 168 CG PHE A 15 -6.880 -1.984 7.926 1.00 0.00 C ATOM 169 CD1 PHE A 15 -5.699 -1.917 8.648 1.00 0.00 C ATOM 170 CD2 PHE A 15 -8.083 -1.971 8.614 1.00 0.00 C ATOM 171 CE1 PHE A 15 -5.717 -1.838 10.028 1.00 0.00 C ATOM 172 CE2 PHE A 15 -8.107 -1.892 9.994 1.00 0.00 C ATOM 173 CZ PHE A 15 -6.923 -1.826 10.701 1.00 0.00 C ATOM 0 H PHE A 15 -6.496 -2.574 3.992 1.00 0.00 H new ATOM 0 HA PHE A 15 -5.551 -3.776 6.456 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -6.179 -1.310 6.038 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -7.850 -1.838 6.043 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.753 -1.927 8.126 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -9.012 -2.023 8.066 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.790 -1.786 10.579 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -9.051 -1.882 10.518 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.940 -1.765 11.779 1.00 0.00 H new ATOM 183 N THR A 16 -7.924 -4.665 7.363 1.00 0.00 N ATOM 184 CA THR A 16 -8.984 -5.608 7.696 1.00 0.00 C ATOM 185 C THR A 16 -9.796 -5.124 8.892 1.00 0.00 C ATOM 186 O THR A 16 -9.236 -4.689 9.899 1.00 0.00 O ATOM 187 CB THR A 16 -8.416 -7.006 8.008 1.00 0.00 C ATOM 188 OG1 THR A 16 -7.142 -6.884 8.651 1.00 0.00 O ATOM 189 CG2 THR A 16 -8.271 -7.827 6.736 1.00 0.00 C ATOM 0 H THR A 16 -7.508 -4.196 8.168 1.00 0.00 H new ATOM 0 HA THR A 16 -9.633 -5.674 6.823 1.00 0.00 H new ATOM 0 HB THR A 16 -9.112 -7.517 8.674 1.00 0.00 H new ATOM 0 HG1 THR A 16 -6.788 -7.776 8.848 1.00 0.00 H new ATOM 0 HG21 THR A 16 -7.868 -8.810 6.981 1.00 0.00 H new ATOM 0 HG22 THR A 16 -9.247 -7.942 6.264 1.00 0.00 H new ATOM 0 HG23 THR A 16 -7.594 -7.318 6.050 1.00 0.00 H new ATOM 197 N CYS A 17 -11.117 -5.202 8.775 1.00 0.00 N ATOM 198 CA CYS A 17 -12.006 -4.771 9.848 1.00 0.00 C ATOM 199 C CYS A 17 -13.158 -5.754 10.027 1.00 0.00 C ATOM 200 O CYS A 17 -13.918 -6.012 9.093 1.00 0.00 O ATOM 201 CB CYS A 17 -12.553 -3.373 9.555 1.00 0.00 C ATOM 202 SG CYS A 17 -11.277 -2.138 9.214 1.00 0.00 S ATOM 0 H CYS A 17 -11.596 -5.559 7.948 1.00 0.00 H new ATOM 0 HA CYS A 17 -11.431 -4.741 10.773 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -13.226 -3.430 8.700 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -13.147 -3.041 10.407 1.00 0.00 H new ATOM 0 HG CYS A 17 -10.106 -2.642 9.469 1.00 0.00 H new ATOM 208 N ARG A 18 -13.282 -6.300 11.232 1.00 0.00 N ATOM 209 CA ARG A 18 -14.340 -7.257 11.533 1.00 0.00 C ATOM 210 C ARG A 18 -15.713 -6.661 11.236 1.00 0.00 C ATOM 211 O ARG A 18 -16.499 -7.236 10.484 1.00 0.00 O ATOM 212 CB ARG A 18 -14.266 -7.688 12.999 1.00 0.00 C ATOM 213 CG ARG A 18 -14.753 -9.107 13.242 1.00 0.00 C ATOM 214 CD ARG A 18 -16.237 -9.245 12.943 1.00 0.00 C ATOM 215 NE ARG A 18 -17.045 -8.329 13.744 1.00 0.00 N ATOM 216 CZ ARG A 18 -18.367 -8.243 13.652 1.00 0.00 C ATOM 217 NH1 ARG A 18 -19.027 -9.014 12.799 1.00 0.00 N ATOM 218 NH2 ARG A 18 -19.032 -7.385 14.415 1.00 0.00 N ATOM 0 H ARG A 18 -12.663 -6.096 12.016 1.00 0.00 H new ATOM 0 HA ARG A 18 -14.196 -8.130 10.897 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.235 -7.603 13.342 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -14.860 -7.001 13.601 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.189 -9.799 12.616 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.562 -9.386 14.278 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -16.413 -9.052 11.885 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -16.552 -10.270 13.137 1.00 0.00 H new ATOM 0 HE ARG A 18 -16.568 -7.722 14.411 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -18.519 -9.675 12.211 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -20.042 -8.946 12.730 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -18.528 -6.791 15.073 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -20.047 -7.320 14.344 1.00 0.00 H new ATOM 232 N GLN A 19 -15.992 -5.506 11.831 1.00 0.00 N ATOM 233 CA GLN A 19 -17.270 -4.833 11.631 1.00 0.00 C ATOM 234 C GLN A 19 -17.374 -4.271 10.217 1.00 0.00 C ATOM 235 O GLN A 19 -16.363 -4.052 9.549 1.00 0.00 O ATOM 236 CB GLN A 19 -17.445 -3.709 12.654 1.00 0.00 C ATOM 237 CG GLN A 19 -17.347 -4.179 14.096 1.00 0.00 C ATOM 238 CD GLN A 19 -17.066 -3.044 15.061 1.00 0.00 C ATOM 239 OE1 GLN A 19 -17.644 -1.963 14.952 1.00 0.00 O ATOM 240 NE2 GLN A 19 -16.174 -3.285 16.015 1.00 0.00 N ATOM 0 H GLN A 19 -15.351 -5.017 12.455 1.00 0.00 H new ATOM 0 HA GLN A 19 -18.064 -5.567 11.770 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -16.687 -2.946 12.477 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -18.415 -3.236 12.500 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -18.279 -4.669 14.379 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -16.557 -4.925 14.178 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -15.718 -4.196 16.069 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -15.945 -2.559 16.694 1.00 0.00 H new ATOM 249 N LYS A 20 -18.602 -4.039 9.766 1.00 0.00 N ATOM 250 CA LYS A 20 -18.838 -3.501 8.432 1.00 0.00 C ATOM 251 C LYS A 20 -18.542 -2.006 8.387 1.00 0.00 C ATOM 252 O LYS A 20 -17.680 -1.557 7.632 1.00 0.00 O ATOM 253 CB LYS A 20 -20.286 -3.757 8.006 1.00 0.00 C ATOM 254 CG LYS A 20 -20.512 -3.627 6.509 1.00 0.00 C ATOM 255 CD LYS A 20 -20.233 -4.935 5.787 1.00 0.00 C ATOM 256 CE LYS A 20 -21.483 -5.794 5.688 1.00 0.00 C ATOM 257 NZ LYS A 20 -21.326 -6.889 4.690 1.00 0.00 N ATOM 0 H LYS A 20 -19.450 -4.215 10.305 1.00 0.00 H new ATOM 0 HA LYS A 20 -18.166 -4.007 7.740 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -20.578 -4.758 8.323 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -20.938 -3.055 8.526 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -21.540 -3.319 6.321 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -19.867 -2.845 6.109 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -19.854 -4.726 4.787 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -19.454 -5.484 6.315 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -21.708 -6.222 6.665 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -22.332 -5.169 5.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -22.200 -7.452 4.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -21.137 -6.480 3.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -20.532 -7.500 4.968 1.00 0.00 H new ATOM 271 N ALA A 21 -19.260 -1.240 9.202 1.00 0.00 N ATOM 272 CA ALA A 21 -19.070 0.204 9.258 1.00 0.00 C ATOM 273 C ALA A 21 -17.590 0.561 9.343 1.00 0.00 C ATOM 274 O ALA A 21 -17.105 1.420 8.607 1.00 0.00 O ATOM 275 CB ALA A 21 -19.825 0.790 10.442 1.00 0.00 C ATOM 0 H ALA A 21 -19.979 -1.596 9.833 1.00 0.00 H new ATOM 0 HA ALA A 21 -19.468 0.633 8.338 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -19.674 1.869 10.472 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -20.888 0.575 10.338 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -19.454 0.346 11.366 1.00 0.00 H new ATOM 281 N SER A 22 -16.876 -0.105 10.246 1.00 0.00 N ATOM 282 CA SER A 22 -15.452 0.146 10.430 1.00 0.00 C ATOM 283 C SER A 22 -14.749 0.298 9.085 1.00 0.00 C ATOM 284 O SER A 22 -14.123 1.323 8.810 1.00 0.00 O ATOM 285 CB SER A 22 -14.811 -0.992 11.227 1.00 0.00 C ATOM 286 OG SER A 22 -15.253 -2.255 10.759 1.00 0.00 O ATOM 0 H SER A 22 -17.261 -0.822 10.861 1.00 0.00 H new ATOM 0 HA SER A 22 -15.341 1.077 10.986 1.00 0.00 H new ATOM 0 HB2 SER A 22 -13.726 -0.930 11.146 1.00 0.00 H new ATOM 0 HB3 SER A 22 -15.059 -0.885 12.283 1.00 0.00 H new ATOM 0 HG SER A 22 -14.918 -2.959 11.352 1.00 0.00 H new ATOM 292 N LEU A 23 -14.856 -0.729 8.249 1.00 0.00 N ATOM 293 CA LEU A 23 -14.232 -0.711 6.931 1.00 0.00 C ATOM 294 C LEU A 23 -14.604 0.557 6.168 1.00 0.00 C ATOM 295 O LEU A 23 -13.745 1.218 5.586 1.00 0.00 O ATOM 296 CB LEU A 23 -14.652 -1.944 6.129 1.00 0.00 C ATOM 297 CG LEU A 23 -14.012 -2.097 4.748 1.00 0.00 C ATOM 298 CD1 LEU A 23 -12.558 -2.522 4.878 1.00 0.00 C ATOM 299 CD2 LEU A 23 -14.790 -3.099 3.908 1.00 0.00 C ATOM 0 H LEU A 23 -15.369 -1.585 8.461 1.00 0.00 H new ATOM 0 HA LEU A 23 -13.151 -0.725 7.069 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -14.418 -2.832 6.716 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -15.735 -1.921 6.005 1.00 0.00 H new ATOM 0 HG LEU A 23 -14.043 -1.130 4.245 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -12.119 -2.626 3.886 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -12.008 -1.768 5.441 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -12.503 -3.477 5.401 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -14.321 -3.195 2.929 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -14.791 -4.068 4.407 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -15.816 -2.752 3.786 1.00 0.00 H new ATOM 311 N ASN A 24 -15.891 0.891 6.179 1.00 0.00 N ATOM 312 CA ASN A 24 -16.377 2.081 5.490 1.00 0.00 C ATOM 313 C ASN A 24 -15.743 3.342 6.068 1.00 0.00 C ATOM 314 O ASN A 24 -15.344 4.243 5.330 1.00 0.00 O ATOM 315 CB ASN A 24 -17.901 2.169 5.594 1.00 0.00 C ATOM 316 CG ASN A 24 -18.592 0.959 4.996 1.00 0.00 C ATOM 317 OD1 ASN A 24 -18.220 -0.182 5.271 1.00 0.00 O ATOM 318 ND2 ASN A 24 -19.604 1.203 4.171 1.00 0.00 N ATOM 0 H ASN A 24 -16.615 0.355 6.657 1.00 0.00 H new ATOM 0 HA ASN A 24 -16.095 2.003 4.440 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -18.186 2.266 6.642 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -18.246 3.069 5.085 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -20.107 0.429 3.737 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -19.879 2.165 3.971 1.00 0.00 H new ATOM 325 N TRP A 25 -15.653 3.398 7.392 1.00 0.00 N ATOM 326 CA TRP A 25 -15.066 4.549 8.070 1.00 0.00 C ATOM 327 C TRP A 25 -13.579 4.664 7.758 1.00 0.00 C ATOM 328 O TRP A 25 -12.994 5.742 7.866 1.00 0.00 O ATOM 329 CB TRP A 25 -15.276 4.437 9.581 1.00 0.00 C ATOM 330 CG TRP A 25 -14.618 5.539 10.355 1.00 0.00 C ATOM 331 CD1 TRP A 25 -13.317 5.587 10.767 1.00 0.00 C ATOM 332 CD2 TRP A 25 -15.230 6.751 10.810 1.00 0.00 C ATOM 333 NE1 TRP A 25 -13.083 6.756 11.452 1.00 0.00 N ATOM 334 CE2 TRP A 25 -14.240 7.487 11.491 1.00 0.00 C ATOM 335 CE3 TRP A 25 -16.516 7.287 10.706 1.00 0.00 C ATOM 336 CZ2 TRP A 25 -14.500 8.729 12.065 1.00 0.00 C ATOM 337 CZ3 TRP A 25 -16.773 8.519 11.277 1.00 0.00 C ATOM 338 CH2 TRP A 25 -15.769 9.229 11.949 1.00 0.00 C ATOM 0 H TRP A 25 -15.979 2.661 8.017 1.00 0.00 H new ATOM 0 HA TRP A 25 -15.564 5.448 7.706 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -16.345 4.442 9.793 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -14.887 3.479 9.925 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -12.580 4.819 10.582 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -12.192 7.034 11.864 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -17.296 6.748 10.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -13.728 9.278 12.583 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -17.764 8.942 11.204 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -16.001 10.190 12.384 1.00 0.00 H new ATOM 349 N HIS A 26 -12.971 3.547 7.370 1.00 0.00 N ATOM 350 CA HIS A 26 -11.550 3.525 7.041 1.00 0.00 C ATOM 351 C HIS A 26 -11.331 3.815 5.559 1.00 0.00 C ATOM 352 O HIS A 26 -10.373 4.491 5.185 1.00 0.00 O ATOM 353 CB HIS A 26 -10.943 2.169 7.402 1.00 0.00 C ATOM 354 CG HIS A 26 -9.818 1.757 6.503 1.00 0.00 C ATOM 355 ND1 HIS A 26 -8.491 1.858 6.863 1.00 0.00 N ATOM 356 CD2 HIS A 26 -9.829 1.240 5.252 1.00 0.00 C ATOM 357 CE1 HIS A 26 -7.734 1.422 5.872 1.00 0.00 C ATOM 358 NE2 HIS A 26 -8.521 1.041 4.883 1.00 0.00 N ATOM 0 H HIS A 26 -13.440 2.646 7.276 1.00 0.00 H new ATOM 0 HA HIS A 26 -11.055 4.303 7.622 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -10.581 2.204 8.430 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -11.724 1.409 7.365 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -10.703 1.024 4.655 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.655 1.384 5.871 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -8.208 0.661 3.990 1.00 0.00 H new ATOM 366 N GLN A 27 -12.224 3.298 4.721 1.00 0.00 N ATOM 367 CA GLN A 27 -12.126 3.501 3.281 1.00 0.00 C ATOM 368 C GLN A 27 -12.033 4.985 2.945 1.00 0.00 C ATOM 369 O GLN A 27 -11.633 5.358 1.842 1.00 0.00 O ATOM 370 CB GLN A 27 -13.333 2.881 2.574 1.00 0.00 C ATOM 371 CG GLN A 27 -13.196 1.386 2.334 1.00 0.00 C ATOM 372 CD GLN A 27 -12.571 1.066 0.990 1.00 0.00 C ATOM 373 OE1 GLN A 27 -12.505 1.918 0.104 1.00 0.00 O ATOM 374 NE2 GLN A 27 -12.106 -0.168 0.832 1.00 0.00 N ATOM 0 H GLN A 27 -13.023 2.736 5.015 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.217 3.011 2.932 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -14.227 3.064 3.171 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -13.480 3.382 1.617 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -12.588 0.949 3.126 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -14.180 0.921 2.393 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.181 -0.843 1.593 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -11.673 -0.441 -0.051 1.00 0.00 H new ATOM 383 N ARG A 28 -12.404 5.828 3.903 1.00 0.00 N ATOM 384 CA ARG A 28 -12.364 7.272 3.708 1.00 0.00 C ATOM 385 C ARG A 28 -10.937 7.798 3.835 1.00 0.00 C ATOM 386 O ARG A 28 -10.579 8.808 3.228 1.00 0.00 O ATOM 387 CB ARG A 28 -13.269 7.971 4.724 1.00 0.00 C ATOM 388 CG ARG A 28 -12.626 8.151 6.090 1.00 0.00 C ATOM 389 CD ARG A 28 -13.634 8.633 7.121 1.00 0.00 C ATOM 390 NE ARG A 28 -14.851 7.826 7.116 1.00 0.00 N ATOM 391 CZ ARG A 28 -16.028 8.268 7.545 1.00 0.00 C ATOM 392 NH1 ARG A 28 -16.146 9.503 8.012 1.00 0.00 N ATOM 393 NH2 ARG A 28 -17.090 7.474 7.508 1.00 0.00 N ATOM 0 H ARG A 28 -12.736 5.536 4.822 1.00 0.00 H new ATOM 0 HA ARG A 28 -12.725 7.488 2.702 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -13.552 8.948 4.334 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -14.187 7.395 4.837 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -12.193 7.206 6.417 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -11.808 8.868 6.017 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -13.182 8.601 8.112 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -13.888 9.674 6.920 1.00 0.00 H new ATOM 0 HE ARG A 28 -14.794 6.870 6.764 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -15.332 10.117 8.043 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -17.051 9.840 8.341 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -17.003 6.523 7.150 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -17.993 7.815 7.838 1.00 0.00 H new ATOM 407 N LYS A 29 -10.126 7.107 4.629 1.00 0.00 N ATOM 408 CA LYS A 29 -8.738 7.503 4.837 1.00 0.00 C ATOM 409 C LYS A 29 -8.053 7.801 3.507 1.00 0.00 C ATOM 410 O LYS A 29 -7.485 8.877 3.318 1.00 0.00 O ATOM 411 CB LYS A 29 -7.978 6.401 5.579 1.00 0.00 C ATOM 412 CG LYS A 29 -8.675 5.926 6.842 1.00 0.00 C ATOM 413 CD LYS A 29 -8.272 4.505 7.200 1.00 0.00 C ATOM 414 CE LYS A 29 -7.250 4.483 8.327 1.00 0.00 C ATOM 415 NZ LYS A 29 -6.039 5.283 7.992 1.00 0.00 N ATOM 0 H LYS A 29 -10.406 6.269 5.139 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.731 8.410 5.441 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.840 5.552 4.909 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.985 6.767 5.838 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.429 6.594 7.668 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.755 5.975 6.703 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.155 3.939 7.497 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.857 4.011 6.321 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.704 4.875 9.237 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -6.959 3.453 8.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.306 5.122 8.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.679 4.994 7.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -6.286 6.293 7.969 1.00 0.00 H new ATOM 429 N HIS A 30 -8.111 6.842 2.589 1.00 0.00 N ATOM 430 CA HIS A 30 -7.497 7.003 1.275 1.00 0.00 C ATOM 431 C HIS A 30 -8.129 8.169 0.520 1.00 0.00 C ATOM 432 O HIS A 30 -7.429 8.994 -0.066 1.00 0.00 O ATOM 433 CB HIS A 30 -7.638 5.717 0.461 1.00 0.00 C ATOM 434 CG HIS A 30 -7.376 4.474 1.256 1.00 0.00 C ATOM 435 ND1 HIS A 30 -6.144 4.173 1.797 1.00 0.00 N ATOM 436 CD2 HIS A 30 -8.197 3.455 1.601 1.00 0.00 C ATOM 437 CE1 HIS A 30 -6.218 3.020 2.439 1.00 0.00 C ATOM 438 NE2 HIS A 30 -7.453 2.564 2.335 1.00 0.00 N ATOM 0 H HIS A 30 -8.577 5.945 2.730 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.438 7.217 1.420 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.645 5.668 0.046 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.947 5.752 -0.381 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -5.307 4.750 1.715 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -9.242 3.360 1.347 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.407 2.534 2.960 1.00 0.00 H new ATOM 521 N LEU A 37 -1.436 12.917 -2.241 1.00 0.00 N ATOM 522 CA LEU A 37 -0.689 12.050 -3.145 1.00 0.00 C ATOM 523 C LEU A 37 -0.829 12.519 -4.590 1.00 0.00 C ATOM 524 O LEU A 37 -1.926 12.521 -5.148 1.00 0.00 O ATOM 525 CB LEU A 37 -1.175 10.605 -3.016 1.00 0.00 C ATOM 526 CG LEU A 37 -1.554 10.148 -1.607 1.00 0.00 C ATOM 527 CD1 LEU A 37 -2.357 8.858 -1.663 1.00 0.00 C ATOM 528 CD2 LEU A 37 -0.308 9.966 -0.753 1.00 0.00 C ATOM 0 HA LEU A 37 0.364 12.099 -2.867 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.042 10.475 -3.664 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.394 9.945 -3.393 1.00 0.00 H new ATOM 0 HG LEU A 37 -2.174 10.919 -1.150 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.618 8.548 -0.651 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -3.268 9.021 -2.239 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.761 8.079 -2.139 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.596 9.641 0.247 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.338 9.214 -1.207 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.228 10.912 -0.686 1.00 0.00 H new ATOM 540 N ARG A 38 0.289 12.914 -5.189 1.00 0.00 N ATOM 541 CA ARG A 38 0.291 13.384 -6.569 1.00 0.00 C ATOM 542 C ARG A 38 1.153 12.484 -7.450 1.00 0.00 C ATOM 543 O ARG A 38 0.903 12.346 -8.648 1.00 0.00 O ATOM 544 CB ARG A 38 0.802 14.824 -6.639 1.00 0.00 C ATOM 545 CG ARG A 38 0.226 15.728 -5.562 1.00 0.00 C ATOM 546 CD ARG A 38 1.272 16.692 -5.025 1.00 0.00 C ATOM 547 NE ARG A 38 1.256 17.969 -5.734 1.00 0.00 N ATOM 548 CZ ARG A 38 0.242 18.826 -5.681 1.00 0.00 C ATOM 549 NH1 ARG A 38 -0.831 18.544 -4.955 1.00 0.00 N ATOM 550 NH2 ARG A 38 0.301 19.968 -6.354 1.00 0.00 N ATOM 0 H ARG A 38 1.205 12.918 -4.741 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.734 13.351 -6.939 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.889 14.819 -6.554 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.560 15.239 -7.617 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.614 16.291 -5.969 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.163 15.120 -4.745 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.095 16.865 -3.963 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.260 16.241 -5.114 1.00 0.00 H new ATOM 0 HE ARG A 38 2.067 18.216 -6.301 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.879 17.668 -4.436 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.608 19.204 -4.916 1.00 0.00 H new ATOM 0 HH21 ARG A 38 1.125 20.189 -6.913 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -0.478 20.625 -6.313 1.00 0.00 H new ATOM 564 N PHE A 39 2.168 11.873 -6.848 1.00 0.00 N ATOM 565 CA PHE A 39 3.068 10.987 -7.577 1.00 0.00 C ATOM 566 C PHE A 39 2.687 9.525 -7.359 1.00 0.00 C ATOM 567 O PHE A 39 2.981 8.929 -6.323 1.00 0.00 O ATOM 568 CB PHE A 39 4.514 11.219 -7.136 1.00 0.00 C ATOM 569 CG PHE A 39 4.843 12.666 -6.899 1.00 0.00 C ATOM 570 CD1 PHE A 39 4.405 13.310 -5.753 1.00 0.00 C ATOM 571 CD2 PHE A 39 5.591 13.380 -7.821 1.00 0.00 C ATOM 572 CE1 PHE A 39 4.706 14.641 -5.533 1.00 0.00 C ATOM 573 CE2 PHE A 39 5.895 14.711 -7.606 1.00 0.00 C ATOM 574 CZ PHE A 39 5.453 15.342 -6.460 1.00 0.00 C ATOM 0 H PHE A 39 2.388 11.975 -5.857 1.00 0.00 H new ATOM 0 HA PHE A 39 2.978 11.213 -8.639 1.00 0.00 H new ATOM 0 HB2 PHE A 39 4.701 10.657 -6.221 1.00 0.00 H new ATOM 0 HB3 PHE A 39 5.186 10.822 -7.897 1.00 0.00 H new ATOM 0 HD1 PHE A 39 3.822 12.766 -5.024 1.00 0.00 H new ATOM 0 HD2 PHE A 39 5.941 12.891 -8.718 1.00 0.00 H new ATOM 0 HE1 PHE A 39 4.357 15.133 -4.637 1.00 0.00 H new ATOM 0 HE2 PHE A 39 6.478 15.257 -8.333 1.00 0.00 H new ATOM 0 HZ PHE A 39 5.691 16.381 -6.289 1.00 0.00 H new ATOM 584 N PRO A 40 2.015 8.934 -8.358 1.00 0.00 N ATOM 585 CA PRO A 40 1.579 7.536 -8.300 1.00 0.00 C ATOM 586 C PRO A 40 2.748 6.560 -8.377 1.00 0.00 C ATOM 587 O PRO A 40 3.898 6.965 -8.554 1.00 0.00 O ATOM 588 CB PRO A 40 0.681 7.393 -9.532 1.00 0.00 C ATOM 589 CG PRO A 40 1.165 8.439 -10.476 1.00 0.00 C ATOM 590 CD PRO A 40 1.631 9.585 -9.622 1.00 0.00 C ATOM 0 HA PRO A 40 1.077 7.304 -7.360 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.763 6.397 -9.968 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.368 7.544 -9.277 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.977 8.059 -11.096 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.369 8.754 -11.151 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.472 10.109 -10.076 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.841 10.321 -9.471 1.00 0.00 H new ATOM 598 N CYS A 41 2.448 5.272 -8.244 1.00 0.00 N ATOM 599 CA CYS A 41 3.474 4.238 -8.299 1.00 0.00 C ATOM 600 C CYS A 41 3.376 3.443 -9.597 1.00 0.00 C ATOM 601 O CYS A 41 2.478 2.619 -9.766 1.00 0.00 O ATOM 602 CB CYS A 41 3.342 3.296 -7.100 1.00 0.00 C ATOM 603 SG CYS A 41 4.766 2.183 -6.869 1.00 0.00 S ATOM 0 H CYS A 41 1.502 4.920 -8.097 1.00 0.00 H new ATOM 0 HA CYS A 41 4.448 4.725 -8.265 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.209 3.891 -6.197 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.441 2.695 -7.221 1.00 0.00 H new ATOM 0 HG CYS A 41 5.797 2.872 -6.479 1.00 0.00 H new ATOM 608 N GLU A 42 4.307 3.696 -10.511 1.00 0.00 N ATOM 609 CA GLU A 42 4.325 3.005 -11.795 1.00 0.00 C ATOM 610 C GLU A 42 4.606 1.516 -11.607 1.00 0.00 C ATOM 611 O GLU A 42 4.636 0.752 -12.572 1.00 0.00 O ATOM 612 CB GLU A 42 5.379 3.621 -12.717 1.00 0.00 C ATOM 613 CG GLU A 42 6.808 3.319 -12.297 1.00 0.00 C ATOM 614 CD GLU A 42 7.826 4.153 -13.050 1.00 0.00 C ATOM 615 OE1 GLU A 42 7.879 5.378 -12.818 1.00 0.00 O ATOM 616 OE2 GLU A 42 8.571 3.578 -13.872 1.00 0.00 O ATOM 0 H GLU A 42 5.059 4.374 -10.386 1.00 0.00 H new ATOM 0 HA GLU A 42 3.342 3.118 -12.253 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.222 3.253 -13.731 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.238 4.702 -12.745 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.915 3.501 -11.228 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.016 2.262 -12.463 1.00 0.00 H new ATOM 623 N PHE A 43 4.813 1.112 -10.358 1.00 0.00 N ATOM 624 CA PHE A 43 5.093 -0.283 -10.042 1.00 0.00 C ATOM 625 C PHE A 43 3.806 -1.037 -9.718 1.00 0.00 C ATOM 626 O PHE A 43 3.522 -2.083 -10.302 1.00 0.00 O ATOM 627 CB PHE A 43 6.063 -0.377 -8.863 1.00 0.00 C ATOM 628 CG PHE A 43 7.504 -0.461 -9.277 1.00 0.00 C ATOM 629 CD1 PHE A 43 8.056 -1.669 -9.673 1.00 0.00 C ATOM 630 CD2 PHE A 43 8.308 0.668 -9.270 1.00 0.00 C ATOM 631 CE1 PHE A 43 9.382 -1.749 -10.055 1.00 0.00 C ATOM 632 CE2 PHE A 43 9.634 0.594 -9.651 1.00 0.00 C ATOM 633 CZ PHE A 43 10.172 -0.617 -10.043 1.00 0.00 C ATOM 0 H PHE A 43 4.792 1.732 -9.548 1.00 0.00 H new ATOM 0 HA PHE A 43 5.552 -0.742 -10.918 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.928 0.494 -8.221 1.00 0.00 H new ATOM 0 HB3 PHE A 43 5.813 -1.254 -8.266 1.00 0.00 H new ATOM 0 HD1 PHE A 43 7.443 -2.558 -9.683 1.00 0.00 H new ATOM 0 HD2 PHE A 43 7.893 1.617 -8.963 1.00 0.00 H new ATOM 0 HE1 PHE A 43 9.800 -2.696 -10.363 1.00 0.00 H new ATOM 0 HE2 PHE A 43 10.249 1.482 -9.642 1.00 0.00 H new ATOM 0 HZ PHE A 43 11.209 -0.678 -10.339 1.00 0.00 H new ATOM 643 N CYS A 44 3.032 -0.498 -8.782 1.00 0.00 N ATOM 644 CA CYS A 44 1.776 -1.118 -8.378 1.00 0.00 C ATOM 645 C CYS A 44 0.595 -0.196 -8.671 1.00 0.00 C ATOM 646 O CYS A 44 -0.509 -0.656 -8.959 1.00 0.00 O ATOM 647 CB CYS A 44 1.810 -1.463 -6.888 1.00 0.00 C ATOM 648 SG CYS A 44 2.071 -0.027 -5.798 1.00 0.00 S ATOM 0 H CYS A 44 3.253 0.367 -8.289 1.00 0.00 H new ATOM 0 HA CYS A 44 1.650 -2.035 -8.954 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.871 -1.946 -6.616 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.604 -2.188 -6.712 1.00 0.00 H new ATOM 0 HG CYS A 44 3.048 0.696 -6.259 1.00 0.00 H new ATOM 653 N GLY A 45 0.838 1.109 -8.596 1.00 0.00 N ATOM 654 CA GLY A 45 -0.214 2.075 -8.855 1.00 0.00 C ATOM 655 C GLY A 45 -0.487 2.970 -7.663 1.00 0.00 C ATOM 656 O GLY A 45 -1.255 3.927 -7.757 1.00 0.00 O ATOM 0 H GLY A 45 1.744 1.514 -8.361 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.065 2.690 -9.711 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.128 1.547 -9.126 1.00 0.00 H new ATOM 660 N LYS A 46 0.143 2.658 -6.535 1.00 0.00 N ATOM 661 CA LYS A 46 -0.035 3.440 -5.317 1.00 0.00 C ATOM 662 C LYS A 46 0.211 4.923 -5.582 1.00 0.00 C ATOM 663 O LYS A 46 0.500 5.322 -6.710 1.00 0.00 O ATOM 664 CB LYS A 46 0.913 2.943 -4.224 1.00 0.00 C ATOM 665 CG LYS A 46 0.331 1.824 -3.377 1.00 0.00 C ATOM 666 CD LYS A 46 1.311 1.363 -2.312 1.00 0.00 C ATOM 667 CE LYS A 46 1.201 2.205 -1.050 1.00 0.00 C ATOM 668 NZ LYS A 46 2.481 2.236 -0.290 1.00 0.00 N ATOM 0 H LYS A 46 0.782 1.869 -6.439 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.064 3.314 -4.981 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.837 2.595 -4.686 1.00 0.00 H new ATOM 0 HB3 LYS A 46 1.177 3.779 -3.576 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -0.589 2.166 -2.903 1.00 0.00 H new ATOM 0 HG3 LYS A 46 0.065 0.983 -4.017 1.00 0.00 H new ATOM 0 HD2 LYS A 46 1.122 0.317 -2.070 1.00 0.00 H new ATOM 0 HD3 LYS A 46 2.327 1.421 -2.702 1.00 0.00 H new ATOM 0 HE2 LYS A 46 0.912 3.222 -1.316 1.00 0.00 H new ATOM 0 HE3 LYS A 46 0.411 1.805 -0.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 2.292 2.497 0.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 2.926 1.296 -0.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 3.121 2.936 -0.717 1.00 0.00 H new ATOM 682 N ARG A 47 0.095 5.733 -4.535 1.00 0.00 N ATOM 683 CA ARG A 47 0.304 7.170 -4.654 1.00 0.00 C ATOM 684 C ARG A 47 0.913 7.739 -3.376 1.00 0.00 C ATOM 685 O ARG A 47 0.545 7.343 -2.271 1.00 0.00 O ATOM 686 CB ARG A 47 -1.018 7.877 -4.960 1.00 0.00 C ATOM 687 CG ARG A 47 -1.633 7.470 -6.289 1.00 0.00 C ATOM 688 CD ARG A 47 -3.101 7.859 -6.367 1.00 0.00 C ATOM 689 NE ARG A 47 -3.698 7.488 -7.646 1.00 0.00 N ATOM 690 CZ ARG A 47 -3.655 8.258 -8.729 1.00 0.00 C ATOM 691 NH1 ARG A 47 -3.044 9.434 -8.685 1.00 0.00 N ATOM 692 NH2 ARG A 47 -4.222 7.851 -9.857 1.00 0.00 N ATOM 0 H ARG A 47 -0.143 5.418 -3.594 1.00 0.00 H new ATOM 0 HA ARG A 47 0.999 7.343 -5.476 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.728 7.664 -4.161 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.852 8.954 -4.961 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -1.086 7.944 -7.104 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -1.534 6.393 -6.422 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -3.648 7.375 -5.558 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -3.199 8.934 -6.219 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.174 6.589 -7.713 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -2.606 9.749 -7.819 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -3.012 10.023 -9.517 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -4.692 6.946 -9.894 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -4.188 8.443 -10.687 1.00 0.00 H new ATOM 706 N PHE A 48 1.848 8.670 -3.536 1.00 0.00 N ATOM 707 CA PHE A 48 2.510 9.293 -2.395 1.00 0.00 C ATOM 708 C PHE A 48 2.457 10.814 -2.500 1.00 0.00 C ATOM 709 O PHE A 48 2.391 11.369 -3.596 1.00 0.00 O ATOM 710 CB PHE A 48 3.965 8.827 -2.306 1.00 0.00 C ATOM 711 CG PHE A 48 4.110 7.339 -2.166 1.00 0.00 C ATOM 712 CD1 PHE A 48 3.661 6.488 -3.163 1.00 0.00 C ATOM 713 CD2 PHE A 48 4.697 6.790 -1.036 1.00 0.00 C ATOM 714 CE1 PHE A 48 3.793 5.118 -3.036 1.00 0.00 C ATOM 715 CE2 PHE A 48 4.832 5.421 -0.904 1.00 0.00 C ATOM 716 CZ PHE A 48 4.380 4.584 -1.905 1.00 0.00 C ATOM 0 H PHE A 48 2.164 9.010 -4.444 1.00 0.00 H new ATOM 0 HA PHE A 48 1.983 8.990 -1.490 1.00 0.00 H new ATOM 0 HB2 PHE A 48 4.498 9.154 -3.199 1.00 0.00 H new ATOM 0 HB3 PHE A 48 4.442 9.312 -1.455 1.00 0.00 H new ATOM 0 HD1 PHE A 48 3.202 6.900 -4.050 1.00 0.00 H new ATOM 0 HD2 PHE A 48 5.053 7.440 -0.250 1.00 0.00 H new ATOM 0 HE1 PHE A 48 3.438 4.466 -3.820 1.00 0.00 H new ATOM 0 HE2 PHE A 48 5.291 5.006 -0.019 1.00 0.00 H new ATOM 0 HZ PHE A 48 4.485 3.514 -1.804 1.00 0.00 H new ATOM 726 N GLU A 49 2.485 11.482 -1.350 1.00 0.00 N ATOM 727 CA GLU A 49 2.439 12.938 -1.312 1.00 0.00 C ATOM 728 C GLU A 49 3.689 13.540 -1.947 1.00 0.00 C ATOM 729 O GLU A 49 3.758 14.744 -2.193 1.00 0.00 O ATOM 730 CB GLU A 49 2.300 13.429 0.131 1.00 0.00 C ATOM 731 CG GLU A 49 3.229 12.724 1.105 1.00 0.00 C ATOM 732 CD GLU A 49 3.644 13.613 2.262 1.00 0.00 C ATOM 733 OE1 GLU A 49 2.815 13.832 3.169 1.00 0.00 O ATOM 734 OE2 GLU A 49 4.799 14.089 2.259 1.00 0.00 O ATOM 0 H GLU A 49 2.539 11.037 -0.434 1.00 0.00 H new ATOM 0 HA GLU A 49 1.570 13.263 -1.884 1.00 0.00 H new ATOM 0 HB2 GLU A 49 2.499 14.500 0.162 1.00 0.00 H new ATOM 0 HB3 GLU A 49 1.270 13.287 0.457 1.00 0.00 H new ATOM 0 HG2 GLU A 49 2.734 11.834 1.494 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.119 12.387 0.573 1.00 0.00 H new ATOM 741 N LYS A 50 4.678 12.692 -2.210 1.00 0.00 N ATOM 742 CA LYS A 50 5.927 13.136 -2.818 1.00 0.00 C ATOM 743 C LYS A 50 6.659 11.970 -3.473 1.00 0.00 C ATOM 744 O LYS A 50 6.401 10.801 -3.182 1.00 0.00 O ATOM 745 CB LYS A 50 6.825 13.789 -1.765 1.00 0.00 C ATOM 746 CG LYS A 50 6.476 13.397 -0.340 1.00 0.00 C ATOM 747 CD LYS A 50 7.369 14.102 0.667 1.00 0.00 C ATOM 748 CE LYS A 50 8.739 13.446 0.754 1.00 0.00 C ATOM 749 NZ LYS A 50 9.717 14.079 -0.173 1.00 0.00 N ATOM 0 H LYS A 50 4.638 11.692 -2.011 1.00 0.00 H new ATOM 0 HA LYS A 50 5.687 13.869 -3.588 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.861 13.517 -1.964 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.756 14.872 -1.862 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.434 13.644 -0.139 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.576 12.318 -0.224 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.483 15.148 0.384 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.895 14.087 1.648 1.00 0.00 H new ATOM 0 HE2 LYS A 50 9.110 13.515 1.776 1.00 0.00 H new ATOM 0 HE3 LYS A 50 8.649 12.386 0.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 10.681 13.944 0.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.639 13.640 -1.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 9.515 15.096 -0.249 1.00 0.00 H new ATOM 763 N PRO A 51 7.595 12.291 -4.378 1.00 0.00 N ATOM 764 CA PRO A 51 8.385 11.283 -5.091 1.00 0.00 C ATOM 765 C PRO A 51 9.374 10.568 -4.177 1.00 0.00 C ATOM 766 O PRO A 51 9.515 9.346 -4.234 1.00 0.00 O ATOM 767 CB PRO A 51 9.130 12.100 -6.150 1.00 0.00 C ATOM 768 CG PRO A 51 9.211 13.474 -5.580 1.00 0.00 C ATOM 769 CD PRO A 51 7.956 13.663 -4.774 1.00 0.00 C ATOM 0 HA PRO A 51 7.759 10.493 -5.505 1.00 0.00 H new ATOM 0 HB2 PRO A 51 10.122 11.691 -6.340 1.00 0.00 H new ATOM 0 HB3 PRO A 51 8.597 12.096 -7.101 1.00 0.00 H new ATOM 0 HG2 PRO A 51 10.097 13.585 -4.955 1.00 0.00 H new ATOM 0 HG3 PRO A 51 9.283 14.221 -6.371 1.00 0.00 H new ATOM 0 HD2 PRO A 51 8.128 14.300 -3.906 1.00 0.00 H new ATOM 0 HD3 PRO A 51 7.167 14.132 -5.362 1.00 0.00 H new ATOM 777 N ASP A 52 10.056 11.336 -3.335 1.00 0.00 N ATOM 778 CA ASP A 52 11.031 10.775 -2.407 1.00 0.00 C ATOM 779 C ASP A 52 10.497 9.499 -1.763 1.00 0.00 C ATOM 780 O ASP A 52 11.237 8.536 -1.563 1.00 0.00 O ATOM 781 CB ASP A 52 11.386 11.797 -1.326 1.00 0.00 C ATOM 782 CG ASP A 52 12.713 11.497 -0.658 1.00 0.00 C ATOM 783 OD1 ASP A 52 12.722 10.718 0.318 1.00 0.00 O ATOM 784 OD2 ASP A 52 13.742 12.042 -1.109 1.00 0.00 O ATOM 0 H ASP A 52 9.952 12.349 -3.276 1.00 0.00 H new ATOM 0 HA ASP A 52 11.931 10.527 -2.970 1.00 0.00 H new ATOM 0 HB2 ASP A 52 11.423 12.792 -1.769 1.00 0.00 H new ATOM 0 HB3 ASP A 52 10.599 11.812 -0.572 1.00 0.00 H new ATOM 789 N SER A 53 9.208 9.501 -1.439 1.00 0.00 N ATOM 790 CA SER A 53 8.576 8.346 -0.813 1.00 0.00 C ATOM 791 C SER A 53 8.252 7.275 -1.850 1.00 0.00 C ATOM 792 O SER A 53 8.227 6.083 -1.542 1.00 0.00 O ATOM 793 CB SER A 53 7.298 8.770 -0.085 1.00 0.00 C ATOM 794 OG SER A 53 7.573 9.753 0.898 1.00 0.00 O ATOM 0 H SER A 53 8.581 10.289 -1.600 1.00 0.00 H new ATOM 0 HA SER A 53 9.276 7.927 -0.090 1.00 0.00 H new ATOM 0 HB2 SER A 53 6.579 9.162 -0.804 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.838 7.901 0.384 1.00 0.00 H new ATOM 0 HG SER A 53 6.740 10.008 1.347 1.00 0.00 H new ATOM 800 N VAL A 54 8.006 7.708 -3.082 1.00 0.00 N ATOM 801 CA VAL A 54 7.685 6.788 -4.167 1.00 0.00 C ATOM 802 C VAL A 54 8.913 5.991 -4.592 1.00 0.00 C ATOM 803 O VAL A 54 8.804 4.833 -4.996 1.00 0.00 O ATOM 804 CB VAL A 54 7.123 7.536 -5.390 1.00 0.00 C ATOM 805 CG1 VAL A 54 7.547 6.847 -6.678 1.00 0.00 C ATOM 806 CG2 VAL A 54 5.608 7.637 -5.303 1.00 0.00 C ATOM 0 H VAL A 54 8.023 8.691 -3.354 1.00 0.00 H new ATOM 0 HA VAL A 54 6.925 6.105 -3.788 1.00 0.00 H new ATOM 0 HB VAL A 54 7.531 8.547 -5.395 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.141 7.389 -7.532 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.635 6.833 -6.742 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.170 5.824 -6.685 1.00 0.00 H new ATOM 0 HG21 VAL A 54 5.228 8.169 -6.175 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.178 6.636 -5.272 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.331 8.179 -4.399 1.00 0.00 H new ATOM 816 N ALA A 55 10.081 6.618 -4.498 1.00 0.00 N ATOM 817 CA ALA A 55 11.330 5.966 -4.870 1.00 0.00 C ATOM 818 C ALA A 55 11.757 4.952 -3.814 1.00 0.00 C ATOM 819 O ALA A 55 12.286 3.890 -4.137 1.00 0.00 O ATOM 820 CB ALA A 55 12.423 7.002 -5.082 1.00 0.00 C ATOM 0 H ALA A 55 10.188 7.577 -4.167 1.00 0.00 H new ATOM 0 HA ALA A 55 11.166 5.430 -5.805 1.00 0.00 H new ATOM 0 HB1 ALA A 55 13.350 6.501 -5.359 1.00 0.00 H new ATOM 0 HB2 ALA A 55 12.127 7.685 -5.878 1.00 0.00 H new ATOM 0 HB3 ALA A 55 12.576 7.564 -4.160 1.00 0.00 H new ATOM 826 N ALA A 56 11.524 5.289 -2.549 1.00 0.00 N ATOM 827 CA ALA A 56 11.883 4.408 -1.445 1.00 0.00 C ATOM 828 C ALA A 56 10.912 3.236 -1.340 1.00 0.00 C ATOM 829 O ALA A 56 11.313 2.109 -1.048 1.00 0.00 O ATOM 830 CB ALA A 56 11.918 5.186 -0.138 1.00 0.00 C ATOM 0 H ALA A 56 11.088 6.166 -2.264 1.00 0.00 H new ATOM 0 HA ALA A 56 12.877 4.006 -1.642 1.00 0.00 H new ATOM 0 HB1 ALA A 56 12.187 4.515 0.678 1.00 0.00 H new ATOM 0 HB2 ALA A 56 12.656 5.985 -0.210 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.935 5.616 0.056 1.00 0.00 H new ATOM 836 N HIS A 57 9.634 3.510 -1.578 1.00 0.00 N ATOM 837 CA HIS A 57 8.605 2.478 -1.510 1.00 0.00 C ATOM 838 C HIS A 57 8.925 1.328 -2.460 1.00 0.00 C ATOM 839 O HIS A 57 8.646 0.167 -2.161 1.00 0.00 O ATOM 840 CB HIS A 57 7.237 3.069 -1.849 1.00 0.00 C ATOM 841 CG HIS A 57 6.276 2.069 -2.414 1.00 0.00 C ATOM 842 ND1 HIS A 57 5.775 1.011 -1.685 1.00 0.00 N ATOM 843 CD2 HIS A 57 5.722 1.971 -3.645 1.00 0.00 C ATOM 844 CE1 HIS A 57 4.956 0.305 -2.444 1.00 0.00 C ATOM 845 NE2 HIS A 57 4.906 0.866 -3.638 1.00 0.00 N ATOM 0 H HIS A 57 9.286 4.438 -1.820 1.00 0.00 H new ATOM 0 HA HIS A 57 8.582 2.089 -0.492 1.00 0.00 H new ATOM 0 HB2 HIS A 57 6.806 3.506 -0.948 1.00 0.00 H new ATOM 0 HB3 HIS A 57 7.368 3.880 -2.566 1.00 0.00 H new ATOM 0 HD2 HIS A 57 5.890 2.638 -4.478 1.00 0.00 H new ATOM 0 HE1 HIS A 57 4.419 -0.581 -2.139 1.00 0.00 H new ATOM 0 HE2 HIS A 57 4.352 0.533 -4.427 1.00 0.00 H new ATOM 853 N ARG A 58 9.512 1.659 -3.605 1.00 0.00 N ATOM 854 CA ARG A 58 9.869 0.654 -4.600 1.00 0.00 C ATOM 855 C ARG A 58 11.070 -0.166 -4.138 1.00 0.00 C ATOM 856 O ARG A 58 11.312 -1.265 -4.636 1.00 0.00 O ATOM 857 CB ARG A 58 10.178 1.321 -5.941 1.00 0.00 C ATOM 858 CG ARG A 58 9.064 2.224 -6.444 1.00 0.00 C ATOM 859 CD ARG A 58 9.607 3.348 -7.312 1.00 0.00 C ATOM 860 NE ARG A 58 8.538 4.159 -7.889 1.00 0.00 N ATOM 861 CZ ARG A 58 8.740 5.090 -8.815 1.00 0.00 C ATOM 862 NH1 ARG A 58 9.964 5.326 -9.266 1.00 0.00 N ATOM 863 NH2 ARG A 58 7.717 5.787 -9.292 1.00 0.00 N ATOM 0 H ARG A 58 9.751 2.615 -3.867 1.00 0.00 H new ATOM 0 HA ARG A 58 9.019 -0.017 -4.723 1.00 0.00 H new ATOM 0 HB2 ARG A 58 11.092 1.906 -5.844 1.00 0.00 H new ATOM 0 HB3 ARG A 58 10.372 0.548 -6.685 1.00 0.00 H new ATOM 0 HG2 ARG A 58 8.347 1.635 -7.016 1.00 0.00 H new ATOM 0 HG3 ARG A 58 8.525 2.646 -5.596 1.00 0.00 H new ATOM 0 HD2 ARG A 58 10.262 3.983 -6.715 1.00 0.00 H new ATOM 0 HD3 ARG A 58 10.215 2.926 -8.113 1.00 0.00 H new ATOM 0 HE ARG A 58 7.584 4.002 -7.563 1.00 0.00 H new ATOM 0 HH11 ARG A 58 10.753 4.792 -8.902 1.00 0.00 H new ATOM 0 HH12 ARG A 58 10.116 6.041 -9.977 1.00 0.00 H new ATOM 0 HH21 ARG A 58 6.774 5.609 -8.948 1.00 0.00 H new ATOM 0 HH22 ARG A 58 7.874 6.501 -10.003 1.00 0.00 H new ATOM 877 N SER A 59 11.819 0.378 -3.184 1.00 0.00 N ATOM 878 CA SER A 59 12.998 -0.301 -2.658 1.00 0.00 C ATOM 879 C SER A 59 12.643 -1.134 -1.430 1.00 0.00 C ATOM 880 O SER A 59 13.467 -1.893 -0.920 1.00 0.00 O ATOM 881 CB SER A 59 14.082 0.717 -2.302 1.00 0.00 C ATOM 882 OG SER A 59 15.340 0.086 -2.135 1.00 0.00 O ATOM 0 H SER A 59 11.631 1.286 -2.760 1.00 0.00 H new ATOM 0 HA SER A 59 13.377 -0.969 -3.431 1.00 0.00 H new ATOM 0 HB2 SER A 59 14.151 1.469 -3.088 1.00 0.00 H new ATOM 0 HB3 SER A 59 13.809 1.238 -1.385 1.00 0.00 H new ATOM 0 HG SER A 59 15.222 -0.754 -1.644 1.00 0.00 H new ATOM 888 N LYS A 60 11.409 -0.985 -0.959 1.00 0.00 N ATOM 889 CA LYS A 60 10.941 -1.723 0.208 1.00 0.00 C ATOM 890 C LYS A 60 9.772 -2.632 -0.155 1.00 0.00 C ATOM 891 O LYS A 60 9.553 -3.662 0.482 1.00 0.00 O ATOM 892 CB LYS A 60 10.522 -0.753 1.315 1.00 0.00 C ATOM 893 CG LYS A 60 11.688 -0.022 1.957 1.00 0.00 C ATOM 894 CD LYS A 60 11.212 1.108 2.855 1.00 0.00 C ATOM 895 CE LYS A 60 10.889 0.608 4.255 1.00 0.00 C ATOM 896 NZ LYS A 60 9.521 0.024 4.334 1.00 0.00 N ATOM 0 H LYS A 60 10.715 -0.359 -1.368 1.00 0.00 H new ATOM 0 HA LYS A 60 11.762 -2.343 0.568 1.00 0.00 H new ATOM 0 HB2 LYS A 60 9.828 -0.021 0.902 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.982 -1.305 2.085 1.00 0.00 H new ATOM 0 HG2 LYS A 60 12.283 -0.725 2.540 1.00 0.00 H new ATOM 0 HG3 LYS A 60 12.339 0.379 1.180 1.00 0.00 H new ATOM 0 HD2 LYS A 60 11.981 1.878 2.911 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.327 1.572 2.420 1.00 0.00 H new ATOM 0 HE2 LYS A 60 11.622 -0.143 4.551 1.00 0.00 H new ATOM 0 HE3 LYS A 60 10.973 1.432 4.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 9.107 0.235 5.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 8.924 0.435 3.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 9.576 -1.007 4.205 1.00 0.00 H new ATOM 910 N SER A 61 9.025 -2.245 -1.184 1.00 0.00 N ATOM 911 CA SER A 61 7.876 -3.025 -1.631 1.00 0.00 C ATOM 912 C SER A 61 8.132 -3.628 -3.009 1.00 0.00 C ATOM 913 O SER A 61 7.622 -4.701 -3.334 1.00 0.00 O ATOM 914 CB SER A 61 6.623 -2.149 -1.671 1.00 0.00 C ATOM 915 OG SER A 61 5.966 -2.141 -0.415 1.00 0.00 O ATOM 0 H SER A 61 9.194 -1.396 -1.724 1.00 0.00 H new ATOM 0 HA SER A 61 7.721 -3.837 -0.921 1.00 0.00 H new ATOM 0 HB2 SER A 61 6.896 -1.131 -1.949 1.00 0.00 H new ATOM 0 HB3 SER A 61 5.942 -2.517 -2.439 1.00 0.00 H new ATOM 0 HG SER A 61 5.169 -1.573 -0.466 1.00 0.00 H new ATOM 921 N HIS A 62 8.927 -2.931 -3.815 1.00 0.00 N ATOM 922 CA HIS A 62 9.252 -3.398 -5.158 1.00 0.00 C ATOM 923 C HIS A 62 10.751 -3.641 -5.301 1.00 0.00 C ATOM 924 O HIS A 62 11.334 -3.471 -6.372 1.00 0.00 O ATOM 925 CB HIS A 62 8.787 -2.380 -6.201 1.00 0.00 C ATOM 926 CG HIS A 62 7.304 -2.175 -6.218 1.00 0.00 C ATOM 927 ND1 HIS A 62 6.414 -3.152 -6.612 1.00 0.00 N ATOM 928 CD2 HIS A 62 6.555 -1.098 -5.885 1.00 0.00 C ATOM 929 CE1 HIS A 62 5.182 -2.684 -6.523 1.00 0.00 C ATOM 930 NE2 HIS A 62 5.240 -1.439 -6.084 1.00 0.00 N ATOM 0 H HIS A 62 9.358 -2.042 -3.562 1.00 0.00 H new ATOM 0 HA HIS A 62 8.731 -4.341 -5.324 1.00 0.00 H new ATOM 0 HB2 HIS A 62 9.275 -1.425 -6.007 1.00 0.00 H new ATOM 0 HB3 HIS A 62 9.111 -2.710 -7.188 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.923 -0.147 -5.529 1.00 0.00 H new ATOM 0 HE1 HIS A 62 4.281 -3.227 -6.767 1.00 0.00 H new ATOM 0 HE2 HIS A 62 4.438 -0.830 -5.920 1.00 0.00 H new ATOM 938 N PRO A 63 11.393 -4.048 -4.196 1.00 0.00 N ATOM 939 CA PRO A 63 12.833 -4.323 -4.172 1.00 0.00 C ATOM 940 C PRO A 63 13.197 -5.575 -4.963 1.00 0.00 C ATOM 941 O PRO A 63 14.366 -5.812 -5.264 1.00 0.00 O ATOM 942 CB PRO A 63 13.131 -4.525 -2.684 1.00 0.00 C ATOM 943 CG PRO A 63 11.836 -4.968 -2.095 1.00 0.00 C ATOM 944 CD PRO A 63 10.762 -4.272 -2.884 1.00 0.00 C ATOM 0 HA PRO A 63 13.409 -3.519 -4.631 1.00 0.00 H new ATOM 0 HB2 PRO A 63 13.910 -5.272 -2.534 1.00 0.00 H new ATOM 0 HB3 PRO A 63 13.481 -3.602 -2.222 1.00 0.00 H new ATOM 0 HG2 PRO A 63 11.728 -6.051 -2.160 1.00 0.00 H new ATOM 0 HG3 PRO A 63 11.777 -4.704 -1.039 1.00 0.00 H new ATOM 0 HD2 PRO A 63 9.865 -4.885 -2.969 1.00 0.00 H new ATOM 0 HD3 PRO A 63 10.464 -3.334 -2.416 1.00 0.00 H new ATOM 952 N ALA A 64 12.188 -6.373 -5.296 1.00 0.00 N ATOM 953 CA ALA A 64 12.402 -7.599 -6.054 1.00 0.00 C ATOM 954 C ALA A 64 12.211 -7.361 -7.548 1.00 0.00 C ATOM 955 O ALA A 64 12.593 -8.193 -8.374 1.00 0.00 O ATOM 956 CB ALA A 64 11.461 -8.692 -5.568 1.00 0.00 C ATOM 0 H ALA A 64 11.214 -6.192 -5.053 1.00 0.00 H new ATOM 0 HA ALA A 64 13.430 -7.922 -5.892 1.00 0.00 H new ATOM 0 HB1 ALA A 64 11.632 -9.602 -6.143 1.00 0.00 H new ATOM 0 HB2 ALA A 64 11.647 -8.890 -4.512 1.00 0.00 H new ATOM 0 HB3 ALA A 64 10.429 -8.368 -5.700 1.00 0.00 H new