USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 413 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 CYS SG : rot 70:sc= -0.497! USER MOD Set 1.2: A 37 CYS SG : rot -48:sc= 0.363 USER MOD Set 1.3: A 56 HIS : no HE2:sc= -1.4 K(o=-2.9,f=-5.4) USER MOD Set 1.4: A 59 CYS SG : rot 173:sc= -1.38 USER MOD Set 2.1: A 8 CYS SG : rot 158:sc= 0.989 USER MOD Set 2.2: A 11 CYS SG : rot -55:sc= -1.73 USER MOD Set 2.3: A 28 HIS : no HD1:sc= -1.56 K(o=-3.6,f=-5.5!) USER MOD Set 2.4: A 31 CYS SG : rot -160:sc= -1.35 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -2.78 K(o=-2.8,f=-4.7!) USER MOD Single : A 27 TYR OH : rot 180:sc=-0.00484 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 69:sc= 0.129 USER MOD Single : A 61 GLN : amide:sc= -0.145 K(o=-0.15,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 7.407 12.745 4.523 1.00 0.00 N ATOM 60 CA GLY A 7 7.379 12.296 3.144 1.00 0.00 C ATOM 61 C GLY A 7 6.860 10.879 3.006 1.00 0.00 C ATOM 62 O GLY A 7 5.655 10.660 2.880 1.00 0.00 O ATOM 0 HA2 GLY A 7 6.751 12.968 2.559 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.384 12.354 2.726 1.00 0.00 H new ATOM 66 N CYS A 8 7.772 9.912 3.027 1.00 0.00 N ATOM 67 CA CYS A 8 7.402 8.508 2.901 1.00 0.00 C ATOM 68 C CYS A 8 6.885 7.961 4.228 1.00 0.00 C ATOM 69 O CYS A 8 7.646 7.792 5.181 1.00 0.00 O ATOM 70 CB CYS A 8 8.601 7.683 2.429 1.00 0.00 C ATOM 71 SG CYS A 8 8.241 5.912 2.201 1.00 0.00 S ATOM 0 H CYS A 8 8.773 10.076 3.130 1.00 0.00 H new ATOM 0 HA CYS A 8 6.605 8.433 2.162 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.963 8.094 1.486 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.409 7.788 3.153 1.00 0.00 H new ATOM 0 HG CYS A 8 9.111 5.394 1.386 1.00 0.00 H new ATOM 76 N ASP A 9 5.586 7.685 4.283 1.00 0.00 N ATOM 77 CA ASP A 9 4.967 7.156 5.492 1.00 0.00 C ATOM 78 C ASP A 9 5.209 5.654 5.614 1.00 0.00 C ATOM 79 O ASP A 9 4.306 4.897 5.971 1.00 0.00 O ATOM 80 CB ASP A 9 3.465 7.444 5.490 1.00 0.00 C ATOM 81 CG ASP A 9 3.158 8.914 5.697 1.00 0.00 C ATOM 82 OD1 ASP A 9 3.971 9.605 6.346 1.00 0.00 O ATOM 83 OD2 ASP A 9 2.105 9.374 5.209 1.00 0.00 O ATOM 0 H ASP A 9 4.942 7.819 3.504 1.00 0.00 H new ATOM 0 HA ASP A 9 5.423 7.651 6.350 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.036 7.116 4.543 1.00 0.00 H new ATOM 0 HB3 ASP A 9 2.985 6.861 6.276 1.00 0.00 H new ATOM 88 N SER A 10 6.432 5.231 5.313 1.00 0.00 N ATOM 89 CA SER A 10 6.792 3.819 5.384 1.00 0.00 C ATOM 90 C SER A 10 8.202 3.645 5.939 1.00 0.00 C ATOM 91 O SER A 10 8.437 2.820 6.822 1.00 0.00 O ATOM 92 CB SER A 10 6.693 3.176 3.999 1.00 0.00 C ATOM 93 OG SER A 10 6.621 1.764 4.097 1.00 0.00 O ATOM 0 H SER A 10 7.191 5.845 5.018 1.00 0.00 H new ATOM 0 HA SER A 10 6.092 3.324 6.057 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.811 3.553 3.481 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.559 3.459 3.400 1.00 0.00 H new ATOM 0 HG SER A 10 6.557 1.377 3.199 1.00 0.00 H new ATOM 99 N CYS A 11 9.138 4.429 5.415 1.00 0.00 N ATOM 100 CA CYS A 11 10.526 4.363 5.856 1.00 0.00 C ATOM 101 C CYS A 11 10.983 5.706 6.418 1.00 0.00 C ATOM 102 O CYS A 11 12.168 6.036 6.376 1.00 0.00 O ATOM 103 CB CYS A 11 11.433 3.948 4.696 1.00 0.00 C ATOM 104 SG CYS A 11 11.529 5.174 3.352 1.00 0.00 S ATOM 0 H CYS A 11 8.960 5.118 4.684 1.00 0.00 H new ATOM 0 HA CYS A 11 10.594 3.616 6.647 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.437 3.767 5.080 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.073 3.004 4.287 1.00 0.00 H new ATOM 0 HG CYS A 11 10.331 5.446 2.927 1.00 0.00 H new ATOM 109 N GLU A 12 10.034 6.476 6.941 1.00 0.00 N ATOM 110 CA GLU A 12 10.340 7.783 7.510 1.00 0.00 C ATOM 111 C GLU A 12 11.439 8.480 6.714 1.00 0.00 C ATOM 112 O GLU A 12 12.472 8.865 7.263 1.00 0.00 O ATOM 113 CB GLU A 12 10.767 7.641 8.973 1.00 0.00 C ATOM 114 CG GLU A 12 9.678 7.081 9.873 1.00 0.00 C ATOM 115 CD GLU A 12 9.273 8.047 10.969 1.00 0.00 C ATOM 116 OE1 GLU A 12 10.162 8.488 11.729 1.00 0.00 O ATOM 117 OE2 GLU A 12 8.069 8.363 11.068 1.00 0.00 O ATOM 0 H GLU A 12 9.048 6.218 6.982 1.00 0.00 H new ATOM 0 HA GLU A 12 9.437 8.392 7.460 1.00 0.00 H new ATOM 0 HB2 GLU A 12 11.641 6.991 9.026 1.00 0.00 H new ATOM 0 HB3 GLU A 12 11.072 8.617 9.350 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.804 6.835 9.270 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.026 6.152 10.323 1.00 0.00 H new ATOM 124 N LYS A 13 11.211 8.637 5.414 1.00 0.00 N ATOM 125 CA LYS A 13 12.180 9.288 4.540 1.00 0.00 C ATOM 126 C LYS A 13 11.482 10.202 3.539 1.00 0.00 C ATOM 127 O LYS A 13 10.490 9.818 2.919 1.00 0.00 O ATOM 128 CB LYS A 13 13.010 8.239 3.796 1.00 0.00 C ATOM 129 CG LYS A 13 13.811 7.333 4.715 1.00 0.00 C ATOM 130 CD LYS A 13 15.305 7.495 4.494 1.00 0.00 C ATOM 131 CE LYS A 13 15.822 6.522 3.445 1.00 0.00 C ATOM 132 NZ LYS A 13 16.753 7.182 2.488 1.00 0.00 N ATOM 0 H LYS A 13 10.363 8.322 4.942 1.00 0.00 H new ATOM 0 HA LYS A 13 12.841 9.895 5.159 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.345 7.627 3.186 1.00 0.00 H new ATOM 0 HB3 LYS A 13 13.693 8.745 3.114 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.569 7.561 5.753 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.527 6.295 4.542 1.00 0.00 H new ATOM 0 HD2 LYS A 13 15.519 8.517 4.181 1.00 0.00 H new ATOM 0 HD3 LYS A 13 15.833 7.333 5.434 1.00 0.00 H new ATOM 0 HE2 LYS A 13 16.333 5.695 3.937 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.981 6.096 2.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 17.083 6.486 1.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 16.258 7.955 1.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 17.569 7.566 3.006 1.00 0.00 H new ATOM 146 N TYR A 14 12.005 11.413 3.386 1.00 0.00 N ATOM 147 CA TYR A 14 11.431 12.383 2.461 1.00 0.00 C ATOM 148 C TYR A 14 11.512 11.879 1.023 1.00 0.00 C ATOM 149 O TYR A 14 12.240 10.930 0.727 1.00 0.00 O ATOM 150 CB TYR A 14 12.154 13.726 2.583 1.00 0.00 C ATOM 151 CG TYR A 14 11.492 14.842 1.808 1.00 0.00 C ATOM 152 CD1 TYR A 14 10.168 15.190 2.045 1.00 0.00 C ATOM 153 CD2 TYR A 14 12.191 15.549 0.837 1.00 0.00 C ATOM 154 CE1 TYR A 14 9.559 16.208 1.338 1.00 0.00 C ATOM 155 CE2 TYR A 14 11.590 16.571 0.126 1.00 0.00 C ATOM 156 CZ TYR A 14 10.274 16.896 0.380 1.00 0.00 C ATOM 157 OH TYR A 14 9.672 17.912 -0.326 1.00 0.00 O ATOM 0 H TYR A 14 12.826 11.747 3.891 1.00 0.00 H new ATOM 0 HA TYR A 14 10.381 12.518 2.722 1.00 0.00 H new ATOM 0 HB2 TYR A 14 12.206 14.007 3.635 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.180 13.610 2.233 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.605 14.655 2.795 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.221 15.296 0.634 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.528 16.464 1.534 1.00 0.00 H new ATOM 0 HE2 TYR A 14 12.148 17.112 -0.624 1.00 0.00 H new ATOM 0 HH TYR A 14 10.314 18.294 -0.961 1.00 0.00 H new ATOM 167 N ILE A 15 10.761 12.520 0.135 1.00 0.00 N ATOM 168 CA ILE A 15 10.748 12.139 -1.272 1.00 0.00 C ATOM 169 C ILE A 15 10.971 13.350 -2.172 1.00 0.00 C ATOM 170 O ILE A 15 10.124 14.240 -2.255 1.00 0.00 O ATOM 171 CB ILE A 15 9.421 11.462 -1.660 1.00 0.00 C ATOM 172 CG1 ILE A 15 9.110 10.312 -0.700 1.00 0.00 C ATOM 173 CG2 ILE A 15 9.482 10.959 -3.094 1.00 0.00 C ATOM 174 CD1 ILE A 15 7.738 9.708 -0.904 1.00 0.00 C ATOM 0 H ILE A 15 10.153 13.306 0.365 1.00 0.00 H new ATOM 0 HA ILE A 15 11.563 11.429 -1.414 1.00 0.00 H new ATOM 0 HB ILE A 15 8.620 12.198 -1.587 1.00 0.00 H new ATOM 0 HG12 ILE A 15 9.863 9.533 -0.823 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.190 10.674 0.325 1.00 0.00 H new ATOM 0 HG21 ILE A 15 8.536 10.483 -3.353 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.662 11.798 -3.766 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.291 10.235 -3.192 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.587 8.899 -0.189 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.977 10.474 -0.752 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.660 9.316 -1.918 1.00 0.00 H new ATOM 186 N THR A 16 12.116 13.377 -2.846 1.00 0.00 N ATOM 187 CA THR A 16 12.450 14.477 -3.741 1.00 0.00 C ATOM 188 C THR A 16 11.611 14.426 -5.013 1.00 0.00 C ATOM 189 O THR A 16 11.188 15.458 -5.531 1.00 0.00 O ATOM 190 CB THR A 16 13.942 14.458 -4.123 1.00 0.00 C ATOM 191 OG1 THR A 16 14.281 13.197 -4.712 1.00 0.00 O ATOM 192 CG2 THR A 16 14.816 14.704 -2.903 1.00 0.00 C ATOM 0 H THR A 16 12.828 12.649 -2.789 1.00 0.00 H new ATOM 0 HA THR A 16 12.232 15.399 -3.202 1.00 0.00 H new ATOM 0 HB THR A 16 14.120 15.255 -4.845 1.00 0.00 H new ATOM 0 HG1 THR A 16 15.231 13.194 -4.954 1.00 0.00 H new ATOM 0 HG21 THR A 16 15.865 14.686 -3.198 1.00 0.00 H new ATOM 0 HG22 THR A 16 14.576 15.677 -2.474 1.00 0.00 H new ATOM 0 HG23 THR A 16 14.634 13.926 -2.162 1.00 0.00 H new ATOM 200 N GLY A 17 11.374 13.217 -5.512 1.00 0.00 N ATOM 201 CA GLY A 17 10.586 13.054 -6.719 1.00 0.00 C ATOM 202 C GLY A 17 9.102 12.935 -6.432 1.00 0.00 C ATOM 203 O GLY A 17 8.589 13.571 -5.512 1.00 0.00 O ATOM 0 H GLY A 17 11.714 12.347 -5.102 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.758 13.904 -7.379 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.922 12.164 -7.251 1.00 0.00 H new ATOM 207 N ARG A 18 8.412 12.118 -7.221 1.00 0.00 N ATOM 208 CA ARG A 18 6.977 11.921 -7.048 1.00 0.00 C ATOM 209 C ARG A 18 6.695 10.990 -5.872 1.00 0.00 C ATOM 210 O ARG A 18 7.552 10.203 -5.470 1.00 0.00 O ATOM 211 CB ARG A 18 6.363 11.347 -8.326 1.00 0.00 C ATOM 212 CG ARG A 18 6.606 12.204 -9.557 1.00 0.00 C ATOM 213 CD ARG A 18 7.010 11.357 -10.754 1.00 0.00 C ATOM 214 NE ARG A 18 8.377 11.636 -11.185 1.00 0.00 N ATOM 215 CZ ARG A 18 9.446 11.036 -10.672 1.00 0.00 C ATOM 216 NH1 ARG A 18 9.306 10.127 -9.717 1.00 0.00 N ATOM 217 NH2 ARG A 18 10.658 11.343 -11.117 1.00 0.00 N ATOM 0 H ARG A 18 8.823 11.582 -7.986 1.00 0.00 H new ATOM 0 HA ARG A 18 6.524 12.890 -6.839 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.772 10.352 -8.500 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.289 11.229 -8.182 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.702 12.765 -9.795 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.388 12.933 -9.345 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.919 10.301 -10.498 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.324 11.546 -11.580 1.00 0.00 H new ATOM 0 HE ARG A 18 8.519 12.329 -11.920 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.376 9.887 -9.374 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.128 9.668 -9.325 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.770 12.040 -11.853 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.478 10.882 -10.723 1.00 0.00 H new ATOM 231 N VAL A 19 5.488 11.087 -5.324 1.00 0.00 N ATOM 232 CA VAL A 19 5.091 10.254 -4.195 1.00 0.00 C ATOM 233 C VAL A 19 3.775 9.538 -4.476 1.00 0.00 C ATOM 234 O VAL A 19 2.850 10.116 -5.048 1.00 0.00 O ATOM 235 CB VAL A 19 4.946 11.087 -2.908 1.00 0.00 C ATOM 236 CG1 VAL A 19 6.084 12.088 -2.787 1.00 0.00 C ATOM 237 CG2 VAL A 19 3.598 11.793 -2.880 1.00 0.00 C ATOM 0 H VAL A 19 4.768 11.735 -5.644 1.00 0.00 H new ATOM 0 HA VAL A 19 5.879 9.515 -4.054 1.00 0.00 H new ATOM 0 HB VAL A 19 4.996 10.413 -2.053 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.964 12.667 -1.871 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.035 11.556 -2.758 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.070 12.760 -3.645 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.512 12.377 -1.964 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.516 12.456 -3.742 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.799 11.053 -2.914 1.00 0.00 H new ATOM 247 N LEU A 20 3.697 8.275 -4.069 1.00 0.00 N ATOM 248 CA LEU A 20 2.493 7.478 -4.276 1.00 0.00 C ATOM 249 C LEU A 20 1.412 7.854 -3.269 1.00 0.00 C ATOM 250 O LEU A 20 1.429 7.396 -2.126 1.00 0.00 O ATOM 251 CB LEU A 20 2.819 5.988 -4.161 1.00 0.00 C ATOM 252 CG LEU A 20 3.462 5.344 -5.389 1.00 0.00 C ATOM 253 CD1 LEU A 20 4.118 4.023 -5.018 1.00 0.00 C ATOM 254 CD2 LEU A 20 2.427 5.138 -6.486 1.00 0.00 C ATOM 0 H LEU A 20 4.453 7.782 -3.594 1.00 0.00 H new ATOM 0 HA LEU A 20 2.117 7.685 -5.278 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.486 5.847 -3.311 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.897 5.452 -3.935 1.00 0.00 H new ATOM 0 HG LEU A 20 4.234 6.016 -5.766 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.570 3.580 -5.905 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.888 4.198 -4.267 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.366 3.344 -4.616 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.902 4.679 -7.353 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.633 4.487 -6.120 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.004 6.101 -6.772 1.00 0.00 H new ATOM 266 N GLU A 21 0.471 8.688 -3.701 1.00 0.00 N ATOM 267 CA GLU A 21 -0.619 9.123 -2.836 1.00 0.00 C ATOM 268 C GLU A 21 -1.704 8.054 -2.749 1.00 0.00 C ATOM 269 O GLU A 21 -2.451 7.834 -3.702 1.00 0.00 O ATOM 270 CB GLU A 21 -1.218 10.433 -3.353 1.00 0.00 C ATOM 271 CG GLU A 21 -1.825 10.318 -4.741 1.00 0.00 C ATOM 272 CD GLU A 21 -3.340 10.281 -4.714 1.00 0.00 C ATOM 273 OE1 GLU A 21 -3.904 9.805 -3.706 1.00 0.00 O ATOM 274 OE2 GLU A 21 -3.963 10.727 -5.700 1.00 0.00 O ATOM 0 H GLU A 21 0.442 9.075 -4.644 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.214 9.286 -1.838 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.985 10.772 -2.657 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.441 11.197 -3.367 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.497 11.162 -5.348 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.452 9.414 -5.223 1.00 0.00 H new ATOM 281 N ALA A 22 -1.785 7.393 -1.599 1.00 0.00 N ATOM 282 CA ALA A 22 -2.779 6.349 -1.386 1.00 0.00 C ATOM 283 C ALA A 22 -3.740 6.727 -0.264 1.00 0.00 C ATOM 284 O ALA A 22 -3.446 6.525 0.914 1.00 0.00 O ATOM 285 CB ALA A 22 -2.095 5.026 -1.075 1.00 0.00 C ATOM 0 H ALA A 22 -1.174 7.562 -0.800 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.358 6.240 -2.303 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.849 4.255 -0.918 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.454 4.743 -1.910 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.491 5.132 -0.174 1.00 0.00 H new ATOM 291 N GLY A 23 -4.892 7.276 -0.637 1.00 0.00 N ATOM 292 CA GLY A 23 -5.879 7.674 0.350 1.00 0.00 C ATOM 293 C GLY A 23 -5.554 9.009 0.989 1.00 0.00 C ATOM 294 O GLY A 23 -6.079 10.044 0.580 1.00 0.00 O ATOM 0 H GLY A 23 -5.159 7.452 -1.605 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.859 7.730 -0.123 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.942 6.910 1.125 1.00 0.00 H new ATOM 298 N GLU A 24 -4.686 8.986 1.996 1.00 0.00 N ATOM 299 CA GLU A 24 -4.295 10.205 2.694 1.00 0.00 C ATOM 300 C GLU A 24 -2.864 10.098 3.214 1.00 0.00 C ATOM 301 O GLU A 24 -2.549 10.583 4.301 1.00 0.00 O ATOM 302 CB GLU A 24 -5.252 10.485 3.854 1.00 0.00 C ATOM 303 CG GLU A 24 -6.500 11.247 3.444 1.00 0.00 C ATOM 304 CD GLU A 24 -7.772 10.457 3.684 1.00 0.00 C ATOM 305 OE1 GLU A 24 -7.785 9.247 3.378 1.00 0.00 O ATOM 306 OE2 GLU A 24 -8.754 11.049 4.178 1.00 0.00 O ATOM 0 H GLU A 24 -4.241 8.138 2.346 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.345 11.031 1.985 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.547 9.538 4.307 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.725 11.054 4.620 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.548 12.183 4.000 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.432 11.506 2.388 1.00 0.00 H new ATOM 313 N LYS A 25 -2.002 9.460 2.430 1.00 0.00 N ATOM 314 CA LYS A 25 -0.604 9.289 2.809 1.00 0.00 C ATOM 315 C LYS A 25 0.287 9.195 1.575 1.00 0.00 C ATOM 316 O LYS A 25 -0.201 9.028 0.457 1.00 0.00 O ATOM 317 CB LYS A 25 -0.438 8.033 3.668 1.00 0.00 C ATOM 318 CG LYS A 25 -1.090 8.141 5.036 1.00 0.00 C ATOM 319 CD LYS A 25 -0.356 7.306 6.071 1.00 0.00 C ATOM 320 CE LYS A 25 -1.270 6.266 6.700 1.00 0.00 C ATOM 321 NZ LYS A 25 -0.826 5.894 8.072 1.00 0.00 N ATOM 0 H LYS A 25 -2.247 9.052 1.528 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.301 10.161 3.388 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.864 7.181 3.138 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.625 7.829 3.796 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.104 9.184 5.352 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.128 7.813 4.972 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.494 6.809 5.603 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.044 7.957 6.848 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.288 6.654 6.740 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.293 5.375 6.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.475 5.183 8.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.136 5.500 8.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.828 6.739 8.679 1.00 0.00 H new ATOM 335 N HIS A 26 1.595 9.302 1.785 1.00 0.00 N ATOM 336 CA HIS A 26 2.554 9.227 0.689 1.00 0.00 C ATOM 337 C HIS A 26 3.572 8.117 0.933 1.00 0.00 C ATOM 338 O HIS A 26 3.930 7.830 2.075 1.00 0.00 O ATOM 339 CB HIS A 26 3.273 10.566 0.520 1.00 0.00 C ATOM 340 CG HIS A 26 2.359 11.696 0.158 1.00 0.00 C ATOM 341 ND1 HIS A 26 1.466 11.634 -0.892 1.00 0.00 N ATOM 342 CD2 HIS A 26 2.200 12.920 0.713 1.00 0.00 C ATOM 343 CE1 HIS A 26 0.800 12.772 -0.968 1.00 0.00 C ATOM 344 NE2 HIS A 26 1.226 13.570 -0.005 1.00 0.00 N ATOM 0 H HIS A 26 2.015 9.441 2.704 1.00 0.00 H new ATOM 0 HA HIS A 26 2.006 8.999 -0.225 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.790 10.811 1.448 1.00 0.00 H new ATOM 0 HB3 HIS A 26 4.035 10.465 -0.252 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.739 13.313 1.563 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.037 13.010 -1.694 1.00 0.00 H new ATOM 0 HE2 HIS A 26 0.887 14.515 0.176 1.00 0.00 H new ATOM 352 N TYR A 27 4.033 7.496 -0.147 1.00 0.00 N ATOM 353 CA TYR A 27 5.007 6.416 -0.051 1.00 0.00 C ATOM 354 C TYR A 27 5.953 6.427 -1.247 1.00 0.00 C ATOM 355 O TYR A 27 5.645 7.001 -2.292 1.00 0.00 O ATOM 356 CB TYR A 27 4.294 5.065 0.037 1.00 0.00 C ATOM 357 CG TYR A 27 3.190 5.029 1.070 1.00 0.00 C ATOM 358 CD1 TYR A 27 3.481 4.911 2.423 1.00 0.00 C ATOM 359 CD2 TYR A 27 1.855 5.112 0.692 1.00 0.00 C ATOM 360 CE1 TYR A 27 2.476 4.877 3.370 1.00 0.00 C ATOM 361 CE2 TYR A 27 0.844 5.081 1.632 1.00 0.00 C ATOM 362 CZ TYR A 27 1.159 4.963 2.970 1.00 0.00 C ATOM 363 OH TYR A 27 0.154 4.930 3.909 1.00 0.00 O ATOM 0 H TYR A 27 3.747 7.722 -1.100 1.00 0.00 H new ATOM 0 HA TYR A 27 5.594 6.570 0.854 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.875 4.821 -0.939 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.026 4.292 0.272 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.511 4.845 2.740 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.604 5.202 -0.355 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.720 4.784 4.418 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.188 5.149 1.321 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.715 5.002 3.461 1.00 0.00 H new ATOM 373 N HIS A 28 7.107 5.787 -1.086 1.00 0.00 N ATOM 374 CA HIS A 28 8.100 5.721 -2.152 1.00 0.00 C ATOM 375 C HIS A 28 7.595 4.870 -3.313 1.00 0.00 C ATOM 376 O HIS A 28 6.656 4.086 -3.177 1.00 0.00 O ATOM 377 CB HIS A 28 9.415 5.150 -1.620 1.00 0.00 C ATOM 378 CG HIS A 28 10.357 6.194 -1.106 1.00 0.00 C ATOM 379 ND1 HIS A 28 10.906 6.155 0.158 1.00 0.00 N ATOM 380 CD2 HIS A 28 10.848 7.310 -1.694 1.00 0.00 C ATOM 381 CE1 HIS A 28 11.693 7.203 0.326 1.00 0.00 C ATOM 382 NE2 HIS A 28 11.676 7.919 -0.783 1.00 0.00 N ATOM 0 H HIS A 28 7.377 5.307 -0.228 1.00 0.00 H new ATOM 0 HA HIS A 28 8.274 6.734 -2.515 1.00 0.00 H new ATOM 0 HB2 HIS A 28 9.197 4.443 -0.819 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.906 4.589 -2.415 1.00 0.00 H new ATOM 0 HD2 HIS A 28 10.629 7.657 -2.693 1.00 0.00 H new ATOM 0 HE1 HIS A 28 12.255 7.435 1.219 1.00 0.00 H new ATOM 0 HE2 HIS A 28 12.194 8.784 -0.938 1.00 0.00 H new ATOM 390 N PRO A 29 8.231 5.026 -4.484 1.00 0.00 N ATOM 391 CA PRO A 29 7.863 4.280 -5.691 1.00 0.00 C ATOM 392 C PRO A 29 8.213 2.800 -5.587 1.00 0.00 C ATOM 393 O PRO A 29 7.843 2.003 -6.449 1.00 0.00 O ATOM 394 CB PRO A 29 8.693 4.950 -6.789 1.00 0.00 C ATOM 395 CG PRO A 29 9.863 5.535 -6.075 1.00 0.00 C ATOM 396 CD PRO A 29 9.359 5.943 -4.718 1.00 0.00 C ATOM 0 HA PRO A 29 6.789 4.306 -5.874 1.00 0.00 H new ATOM 0 HB2 PRO A 29 9.009 4.228 -7.542 1.00 0.00 H new ATOM 0 HB3 PRO A 29 8.119 5.719 -7.305 1.00 0.00 H new ATOM 0 HG2 PRO A 29 10.671 4.808 -5.989 1.00 0.00 H new ATOM 0 HG3 PRO A 29 10.262 6.392 -6.617 1.00 0.00 H new ATOM 0 HD2 PRO A 29 10.129 5.836 -3.954 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.039 6.985 -4.704 1.00 0.00 H new ATOM 404 N SER A 30 8.928 2.439 -4.526 1.00 0.00 N ATOM 405 CA SER A 30 9.331 1.054 -4.311 1.00 0.00 C ATOM 406 C SER A 30 8.780 0.526 -2.990 1.00 0.00 C ATOM 407 O SER A 30 8.486 -0.662 -2.856 1.00 0.00 O ATOM 408 CB SER A 30 10.856 0.936 -4.324 1.00 0.00 C ATOM 409 OG SER A 30 11.447 1.872 -3.440 1.00 0.00 O ATOM 0 H SER A 30 9.240 3.086 -3.802 1.00 0.00 H new ATOM 0 HA SER A 30 8.920 0.453 -5.122 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.148 -0.074 -4.038 1.00 0.00 H new ATOM 0 HB3 SER A 30 11.228 1.101 -5.335 1.00 0.00 H new ATOM 0 HG SER A 30 12.422 1.775 -3.465 1.00 0.00 H new ATOM 415 N CYS A 31 8.643 1.419 -2.015 1.00 0.00 N ATOM 416 CA CYS A 31 8.128 1.046 -0.703 1.00 0.00 C ATOM 417 C CYS A 31 6.682 0.569 -0.802 1.00 0.00 C ATOM 418 O CYS A 31 6.311 -0.446 -0.213 1.00 0.00 O ATOM 419 CB CYS A 31 8.221 2.231 0.260 1.00 0.00 C ATOM 420 SG CYS A 31 9.911 2.590 0.836 1.00 0.00 S ATOM 0 H CYS A 31 8.882 2.406 -2.109 1.00 0.00 H new ATOM 0 HA CYS A 31 8.737 0.227 -0.320 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.820 3.117 -0.232 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.588 2.033 1.125 1.00 0.00 H new ATOM 0 HG CYS A 31 9.857 3.294 1.928 1.00 0.00 H new ATOM 425 N ALA A 32 5.870 1.308 -1.550 1.00 0.00 N ATOM 426 CA ALA A 32 4.466 0.960 -1.728 1.00 0.00 C ATOM 427 C ALA A 32 4.278 0.034 -2.925 1.00 0.00 C ATOM 428 O ALA A 32 4.325 0.471 -4.075 1.00 0.00 O ATOM 429 CB ALA A 32 3.627 2.218 -1.895 1.00 0.00 C ATOM 0 H ALA A 32 6.161 2.152 -2.043 1.00 0.00 H new ATOM 0 HA ALA A 32 4.133 0.430 -0.836 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.581 1.943 -2.027 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.729 2.843 -1.008 1.00 0.00 H new ATOM 0 HB3 ALA A 32 3.970 2.771 -2.770 1.00 0.00 H new ATOM 435 N LEU A 33 4.065 -1.248 -2.647 1.00 0.00 N ATOM 436 CA LEU A 33 3.869 -2.237 -3.701 1.00 0.00 C ATOM 437 C LEU A 33 2.595 -3.041 -3.464 1.00 0.00 C ATOM 438 O LEU A 33 2.358 -3.538 -2.362 1.00 0.00 O ATOM 439 CB LEU A 33 5.074 -3.177 -3.774 1.00 0.00 C ATOM 440 CG LEU A 33 6.448 -2.508 -3.795 1.00 0.00 C ATOM 441 CD1 LEU A 33 7.550 -3.547 -3.663 1.00 0.00 C ATOM 442 CD2 LEU A 33 6.627 -1.697 -5.071 1.00 0.00 C ATOM 0 H LEU A 33 4.024 -1.626 -1.701 1.00 0.00 H new ATOM 0 HA LEU A 33 3.770 -1.708 -4.649 1.00 0.00 H new ATOM 0 HB2 LEU A 33 5.034 -3.853 -2.920 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.977 -3.790 -4.670 1.00 0.00 H new ATOM 0 HG LEU A 33 6.513 -1.829 -2.944 1.00 0.00 H new ATOM 0 HD11 LEU A 33 8.521 -3.052 -3.680 1.00 0.00 H new ATOM 0 HD12 LEU A 33 7.433 -4.084 -2.722 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.487 -4.251 -4.493 1.00 0.00 H new ATOM 0 HD21 LEU A 33 7.611 -1.228 -5.069 1.00 0.00 H new ATOM 0 HD22 LEU A 33 6.541 -2.355 -5.936 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.858 -0.927 -5.123 1.00 0.00 H new ATOM 454 N CYS A 34 1.779 -3.168 -4.505 1.00 0.00 N ATOM 455 CA CYS A 34 0.530 -3.914 -4.412 1.00 0.00 C ATOM 456 C CYS A 34 0.712 -5.177 -3.575 1.00 0.00 C ATOM 457 O CYS A 34 1.406 -6.109 -3.980 1.00 0.00 O ATOM 458 CB CYS A 34 0.026 -4.282 -5.808 1.00 0.00 C ATOM 459 SG CYS A 34 -1.396 -5.421 -5.810 1.00 0.00 S ATOM 0 H CYS A 34 1.961 -2.763 -5.424 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.208 -3.278 -3.923 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.253 -3.369 -6.334 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.843 -4.736 -6.369 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.449 -4.801 -5.367 1.00 0.00 H new ATOM 464 N VAL A 35 0.082 -5.200 -2.404 1.00 0.00 N ATOM 465 CA VAL A 35 0.172 -6.348 -1.510 1.00 0.00 C ATOM 466 C VAL A 35 -0.139 -7.645 -2.249 1.00 0.00 C ATOM 467 O VAL A 35 0.437 -8.693 -1.954 1.00 0.00 O ATOM 468 CB VAL A 35 -0.790 -6.207 -0.316 1.00 0.00 C ATOM 469 CG1 VAL A 35 -0.518 -4.915 0.439 1.00 0.00 C ATOM 470 CG2 VAL A 35 -2.236 -6.264 -0.787 1.00 0.00 C ATOM 0 H VAL A 35 -0.496 -4.436 -2.053 1.00 0.00 H new ATOM 0 HA VAL A 35 1.196 -6.381 -1.139 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.620 -7.041 0.365 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.207 -4.833 1.279 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.507 -4.919 0.810 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.658 -4.066 -0.230 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -2.902 -6.163 0.070 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.422 -5.451 -1.489 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.421 -7.219 -1.279 1.00 0.00 H new ATOM 480 N ARG A 36 -1.053 -7.568 -3.210 1.00 0.00 N ATOM 481 CA ARG A 36 -1.442 -8.736 -3.991 1.00 0.00 C ATOM 482 C ARG A 36 -0.271 -9.246 -4.825 1.00 0.00 C ATOM 483 O ARG A 36 0.318 -10.284 -4.520 1.00 0.00 O ATOM 484 CB ARG A 36 -2.622 -8.397 -4.903 1.00 0.00 C ATOM 485 CG ARG A 36 -3.343 -9.620 -5.446 1.00 0.00 C ATOM 486 CD ARG A 36 -4.789 -9.669 -4.976 1.00 0.00 C ATOM 487 NE ARG A 36 -5.258 -11.039 -4.791 1.00 0.00 N ATOM 488 CZ ARG A 36 -5.441 -11.895 -5.791 1.00 0.00 C ATOM 489 NH1 ARG A 36 -5.194 -11.523 -7.039 1.00 0.00 N ATOM 490 NH2 ARG A 36 -5.870 -13.125 -5.542 1.00 0.00 N ATOM 0 H ARG A 36 -1.538 -6.708 -3.467 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.742 -9.522 -3.298 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.333 -7.782 -4.350 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.263 -7.796 -5.739 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.314 -9.607 -6.536 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.824 -10.523 -5.124 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.884 -9.124 -4.037 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.424 -9.164 -5.704 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.456 -11.357 -3.842 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.863 -10.578 -7.233 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.335 -12.182 -7.805 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.060 -13.414 -4.583 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.010 -13.781 -6.310 1.00 0.00 H new ATOM 504 N CYS A 37 0.062 -8.511 -5.880 1.00 0.00 N ATOM 505 CA CYS A 37 1.162 -8.888 -6.760 1.00 0.00 C ATOM 506 C CYS A 37 2.464 -8.225 -6.319 1.00 0.00 C ATOM 507 O CYS A 37 3.504 -8.875 -6.230 1.00 0.00 O ATOM 508 CB CYS A 37 0.843 -8.499 -8.205 1.00 0.00 C ATOM 509 SG CYS A 37 0.614 -6.710 -8.460 1.00 0.00 S ATOM 0 H CYS A 37 -0.415 -7.650 -6.147 1.00 0.00 H new ATOM 0 HA CYS A 37 1.287 -9.969 -6.701 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.650 -8.847 -8.850 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -0.062 -9.019 -8.518 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.187 -6.241 -7.550 1.00 0.00 H new ATOM 514 N GLY A 38 2.396 -6.926 -6.044 1.00 0.00 N ATOM 515 CA GLY A 38 3.575 -6.196 -5.615 1.00 0.00 C ATOM 516 C GLY A 38 4.251 -5.463 -6.758 1.00 0.00 C ATOM 517 O GLY A 38 5.468 -5.280 -6.752 1.00 0.00 O ATOM 0 H GLY A 38 1.546 -6.366 -6.111 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.294 -5.479 -4.843 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.284 -6.890 -5.163 1.00 0.00 H new ATOM 521 N GLN A 39 3.460 -5.045 -7.740 1.00 0.00 N ATOM 522 CA GLN A 39 3.990 -4.331 -8.896 1.00 0.00 C ATOM 523 C GLN A 39 3.887 -2.822 -8.697 1.00 0.00 C ATOM 524 O GLN A 39 2.808 -2.295 -8.426 1.00 0.00 O ATOM 525 CB GLN A 39 3.242 -4.743 -10.164 1.00 0.00 C ATOM 526 CG GLN A 39 3.531 -6.169 -10.605 1.00 0.00 C ATOM 527 CD GLN A 39 3.510 -6.329 -12.113 1.00 0.00 C ATOM 528 OE1 GLN A 39 4.421 -5.880 -12.809 1.00 0.00 O ATOM 529 NE2 GLN A 39 2.467 -6.971 -12.626 1.00 0.00 N ATOM 0 H GLN A 39 2.450 -5.188 -7.759 1.00 0.00 H new ATOM 0 HA GLN A 39 5.042 -4.594 -9.003 1.00 0.00 H new ATOM 0 HB2 GLN A 39 2.171 -4.634 -9.995 1.00 0.00 H new ATOM 0 HB3 GLN A 39 3.509 -4.061 -10.971 1.00 0.00 H new ATOM 0 HG2 GLN A 39 4.506 -6.472 -10.225 1.00 0.00 H new ATOM 0 HG3 GLN A 39 2.794 -6.839 -10.162 1.00 0.00 H new ATOM 0 HE21 GLN A 39 1.735 -7.327 -12.012 1.00 0.00 H new ATOM 0 HE22 GLN A 39 2.398 -7.108 -13.634 1.00 0.00 H new ATOM 538 N MET A 40 5.015 -2.134 -8.834 1.00 0.00 N ATOM 539 CA MET A 40 5.050 -0.685 -8.671 1.00 0.00 C ATOM 540 C MET A 40 3.959 -0.017 -9.502 1.00 0.00 C ATOM 541 O MET A 40 3.314 -0.661 -10.329 1.00 0.00 O ATOM 542 CB MET A 40 6.421 -0.138 -9.074 1.00 0.00 C ATOM 543 CG MET A 40 7.519 -0.450 -8.070 1.00 0.00 C ATOM 544 SD MET A 40 9.056 0.423 -8.427 1.00 0.00 S ATOM 545 CE MET A 40 10.034 -0.894 -9.147 1.00 0.00 C ATOM 0 H MET A 40 5.917 -2.556 -9.057 1.00 0.00 H new ATOM 0 HA MET A 40 4.871 -0.459 -7.620 1.00 0.00 H new ATOM 0 HB2 MET A 40 6.698 -0.553 -10.043 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.350 0.943 -9.198 1.00 0.00 H new ATOM 0 HG2 MET A 40 7.178 -0.183 -7.070 1.00 0.00 H new ATOM 0 HG3 MET A 40 7.708 -1.523 -8.066 1.00 0.00 H new ATOM 0 HE1 MET A 40 11.016 -0.510 -9.421 1.00 0.00 H new ATOM 0 HE2 MET A 40 10.149 -1.700 -8.422 1.00 0.00 H new ATOM 0 HE3 MET A 40 9.533 -1.275 -10.037 1.00 0.00 H new ATOM 555 N PHE A 41 3.759 1.277 -9.276 1.00 0.00 N ATOM 556 CA PHE A 41 2.744 2.031 -10.004 1.00 0.00 C ATOM 557 C PHE A 41 3.347 3.282 -10.638 1.00 0.00 C ATOM 558 O PHE A 41 4.566 3.411 -10.743 1.00 0.00 O ATOM 559 CB PHE A 41 1.600 2.422 -9.067 1.00 0.00 C ATOM 560 CG PHE A 41 1.190 1.322 -8.130 1.00 0.00 C ATOM 561 CD1 PHE A 41 2.055 0.877 -7.143 1.00 0.00 C ATOM 562 CD2 PHE A 41 -0.060 0.734 -8.235 1.00 0.00 C ATOM 563 CE1 PHE A 41 1.681 -0.135 -6.279 1.00 0.00 C ATOM 564 CE2 PHE A 41 -0.440 -0.278 -7.374 1.00 0.00 C ATOM 565 CZ PHE A 41 0.432 -0.714 -6.395 1.00 0.00 C ATOM 0 H PHE A 41 4.285 1.825 -8.596 1.00 0.00 H new ATOM 0 HA PHE A 41 2.353 1.394 -10.798 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.900 3.292 -8.484 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.738 2.720 -9.664 1.00 0.00 H new ATOM 0 HD1 PHE A 41 3.033 1.326 -7.048 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -0.746 1.070 -8.999 1.00 0.00 H new ATOM 0 HE1 PHE A 41 2.364 -0.473 -5.514 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -1.418 -0.728 -7.466 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.138 -1.506 -5.722 1.00 0.00 H new ATOM 575 N ALA A 42 2.483 4.199 -11.059 1.00 0.00 N ATOM 576 CA ALA A 42 2.929 5.440 -11.681 1.00 0.00 C ATOM 577 C ALA A 42 2.650 6.637 -10.780 1.00 0.00 C ATOM 578 O ALA A 42 2.474 6.488 -9.571 1.00 0.00 O ATOM 579 CB ALA A 42 2.254 5.625 -13.032 1.00 0.00 C ATOM 0 H ALA A 42 1.470 4.106 -10.981 1.00 0.00 H new ATOM 0 HA ALA A 42 4.007 5.375 -11.831 1.00 0.00 H new ATOM 0 HB1 ALA A 42 2.596 6.555 -13.485 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.509 4.789 -13.683 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.173 5.663 -12.896 1.00 0.00 H new ATOM 585 N GLU A 43 2.611 7.825 -11.376 1.00 0.00 N ATOM 586 CA GLU A 43 2.354 9.048 -10.625 1.00 0.00 C ATOM 587 C GLU A 43 0.903 9.492 -10.787 1.00 0.00 C ATOM 588 O GLU A 43 0.606 10.685 -10.806 1.00 0.00 O ATOM 589 CB GLU A 43 3.294 10.163 -11.087 1.00 0.00 C ATOM 590 CG GLU A 43 2.992 10.674 -12.486 1.00 0.00 C ATOM 591 CD GLU A 43 3.293 12.151 -12.646 1.00 0.00 C ATOM 592 OE1 GLU A 43 4.470 12.496 -12.881 1.00 0.00 O ATOM 593 OE2 GLU A 43 2.350 12.963 -12.536 1.00 0.00 O ATOM 0 H GLU A 43 2.754 7.966 -12.376 1.00 0.00 H new ATOM 0 HA GLU A 43 2.537 8.841 -9.571 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.231 10.994 -10.384 1.00 0.00 H new ATOM 0 HB3 GLU A 43 4.320 9.797 -11.057 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.578 10.107 -13.210 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.942 10.494 -12.715 1.00 0.00 H new ATOM 600 N GLY A 44 0.003 8.520 -10.903 1.00 0.00 N ATOM 601 CA GLY A 44 -1.406 8.829 -11.062 1.00 0.00 C ATOM 602 C GLY A 44 -2.213 7.634 -11.528 1.00 0.00 C ATOM 603 O GLY A 44 -3.078 7.761 -12.394 1.00 0.00 O ATOM 0 H GLY A 44 0.225 7.524 -10.890 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.806 9.186 -10.113 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.518 9.641 -11.780 1.00 0.00 H new ATOM 607 N GLU A 45 -1.929 6.470 -10.953 1.00 0.00 N ATOM 608 CA GLU A 45 -2.634 5.246 -11.317 1.00 0.00 C ATOM 609 C GLU A 45 -3.870 5.050 -10.443 1.00 0.00 C ATOM 610 O GLU A 45 -3.983 5.640 -9.370 1.00 0.00 O ATOM 611 CB GLU A 45 -1.706 4.037 -11.185 1.00 0.00 C ATOM 612 CG GLU A 45 -0.715 3.903 -12.329 1.00 0.00 C ATOM 613 CD GLU A 45 -1.349 3.340 -13.586 1.00 0.00 C ATOM 614 OE1 GLU A 45 -2.339 3.929 -14.067 1.00 0.00 O ATOM 615 OE2 GLU A 45 -0.854 2.309 -14.089 1.00 0.00 O ATOM 0 H GLU A 45 -1.216 6.348 -10.234 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.954 5.337 -12.355 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.157 4.112 -10.246 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.309 3.131 -11.130 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -0.286 4.880 -12.549 1.00 0.00 H new ATOM 0 HG3 GLU A 45 0.106 3.256 -12.020 1.00 0.00 H new ATOM 622 N GLU A 46 -4.793 4.217 -10.913 1.00 0.00 N ATOM 623 CA GLU A 46 -6.021 3.944 -10.175 1.00 0.00 C ATOM 624 C GLU A 46 -5.893 2.660 -9.361 1.00 0.00 C ATOM 625 O GLU A 46 -5.660 1.584 -9.912 1.00 0.00 O ATOM 626 CB GLU A 46 -7.207 3.835 -11.137 1.00 0.00 C ATOM 627 CG GLU A 46 -7.632 5.167 -11.731 1.00 0.00 C ATOM 628 CD GLU A 46 -7.541 5.187 -13.245 1.00 0.00 C ATOM 629 OE1 GLU A 46 -7.595 4.100 -13.857 1.00 0.00 O ATOM 630 OE2 GLU A 46 -7.417 6.290 -13.817 1.00 0.00 O ATOM 0 H GLU A 46 -4.714 3.720 -11.800 1.00 0.00 H new ATOM 0 HA GLU A 46 -6.194 4.773 -9.489 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -6.947 3.152 -11.946 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.053 3.395 -10.609 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -8.657 5.384 -11.430 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -7.005 5.959 -11.323 1.00 0.00 H new ATOM 637 N MET A 47 -6.046 2.782 -8.047 1.00 0.00 N ATOM 638 CA MET A 47 -5.948 1.631 -7.156 1.00 0.00 C ATOM 639 C MET A 47 -6.862 1.801 -5.946 1.00 0.00 C ATOM 640 O MET A 47 -6.950 2.885 -5.370 1.00 0.00 O ATOM 641 CB MET A 47 -4.502 1.438 -6.695 1.00 0.00 C ATOM 642 CG MET A 47 -3.871 2.699 -6.130 1.00 0.00 C ATOM 643 SD MET A 47 -2.075 2.588 -6.020 1.00 0.00 S ATOM 644 CE MET A 47 -1.587 4.034 -6.958 1.00 0.00 C ATOM 0 H MET A 47 -6.238 3.666 -7.575 1.00 0.00 H new ATOM 0 HA MET A 47 -6.267 0.747 -7.708 1.00 0.00 H new ATOM 0 HB2 MET A 47 -4.472 0.656 -5.937 1.00 0.00 H new ATOM 0 HB3 MET A 47 -3.904 1.088 -7.537 1.00 0.00 H new ATOM 0 HG2 MET A 47 -4.141 3.548 -6.758 1.00 0.00 H new ATOM 0 HG3 MET A 47 -4.281 2.893 -5.139 1.00 0.00 H new ATOM 0 HE1 MET A 47 -0.499 4.103 -6.981 1.00 0.00 H new ATOM 0 HE2 MET A 47 -1.967 3.952 -7.976 1.00 0.00 H new ATOM 0 HE3 MET A 47 -1.997 4.928 -6.488 1.00 0.00 H new ATOM 654 N TYR A 48 -7.540 0.723 -5.567 1.00 0.00 N ATOM 655 CA TYR A 48 -8.449 0.754 -4.427 1.00 0.00 C ATOM 656 C TYR A 48 -7.674 0.769 -3.113 1.00 0.00 C ATOM 657 O TYR A 48 -6.630 0.128 -2.987 1.00 0.00 O ATOM 658 CB TYR A 48 -9.388 -0.453 -4.465 1.00 0.00 C ATOM 659 CG TYR A 48 -10.056 -0.659 -5.805 1.00 0.00 C ATOM 660 CD1 TYR A 48 -10.996 0.246 -6.282 1.00 0.00 C ATOM 661 CD2 TYR A 48 -9.745 -1.759 -6.596 1.00 0.00 C ATOM 662 CE1 TYR A 48 -11.609 0.061 -7.506 1.00 0.00 C ATOM 663 CE2 TYR A 48 -10.352 -1.951 -7.822 1.00 0.00 C ATOM 664 CZ TYR A 48 -11.284 -1.039 -8.272 1.00 0.00 C ATOM 665 OH TYR A 48 -11.891 -1.226 -9.493 1.00 0.00 O ATOM 0 H TYR A 48 -7.477 -0.183 -6.032 1.00 0.00 H new ATOM 0 HA TYR A 48 -9.040 1.668 -4.490 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -8.824 -1.350 -4.208 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -10.156 -0.330 -3.701 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -11.252 1.109 -5.685 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -9.017 -2.476 -6.246 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -12.339 0.774 -7.861 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -10.098 -2.810 -8.425 1.00 0.00 H new ATOM 0 HH TYR A 48 -11.550 -2.047 -9.905 1.00 0.00 H new ATOM 675 N LEU A 49 -8.193 1.505 -2.137 1.00 0.00 N ATOM 676 CA LEU A 49 -7.552 1.605 -0.830 1.00 0.00 C ATOM 677 C LEU A 49 -8.336 0.827 0.222 1.00 0.00 C ATOM 678 O LEU A 49 -9.554 0.968 0.331 1.00 0.00 O ATOM 679 CB LEU A 49 -7.429 3.071 -0.411 1.00 0.00 C ATOM 680 CG LEU A 49 -6.031 3.682 -0.508 1.00 0.00 C ATOM 681 CD1 LEU A 49 -5.078 2.990 0.455 1.00 0.00 C ATOM 682 CD2 LEU A 49 -5.508 3.594 -1.934 1.00 0.00 C ATOM 0 H LEU A 49 -9.056 2.042 -2.225 1.00 0.00 H new ATOM 0 HA LEU A 49 -6.555 1.171 -0.908 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -8.106 3.662 -1.028 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -7.774 3.164 0.619 1.00 0.00 H new ATOM 0 HG LEU A 49 -6.095 4.734 -0.230 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -4.088 3.438 0.372 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -5.444 3.105 1.475 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -5.018 1.930 0.209 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.512 4.034 -1.984 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -5.459 2.549 -2.240 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -6.178 4.136 -2.601 1.00 0.00 H new ATOM 694 N GLN A 50 -7.629 0.008 0.994 1.00 0.00 N ATOM 695 CA GLN A 50 -8.260 -0.791 2.038 1.00 0.00 C ATOM 696 C GLN A 50 -7.271 -1.102 3.157 1.00 0.00 C ATOM 697 O GLN A 50 -6.114 -1.432 2.902 1.00 0.00 O ATOM 698 CB GLN A 50 -8.811 -2.091 1.452 1.00 0.00 C ATOM 699 CG GLN A 50 -10.329 -2.173 1.473 1.00 0.00 C ATOM 700 CD GLN A 50 -10.851 -3.053 2.592 1.00 0.00 C ATOM 701 OE1 GLN A 50 -10.811 -4.280 2.502 1.00 0.00 O ATOM 702 NE2 GLN A 50 -11.344 -2.428 3.655 1.00 0.00 N ATOM 0 H GLN A 50 -6.620 -0.120 0.916 1.00 0.00 H new ATOM 0 HA GLN A 50 -9.084 -0.212 2.456 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.464 -2.192 0.424 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.402 -2.933 2.010 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -10.742 -1.170 1.582 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -10.681 -2.560 0.517 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -11.357 -1.409 3.687 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -11.709 -2.967 4.440 1.00 0.00 H new ATOM 711 N GLY A 51 -7.736 -0.994 4.398 1.00 0.00 N ATOM 712 CA GLY A 51 -6.879 -1.267 5.537 1.00 0.00 C ATOM 713 C GLY A 51 -5.502 -0.653 5.387 1.00 0.00 C ATOM 714 O GLY A 51 -4.496 -1.278 5.725 1.00 0.00 O ATOM 0 H GLY A 51 -8.690 -0.723 4.635 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -7.349 -0.881 6.442 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -6.781 -2.345 5.664 1.00 0.00 H new ATOM 718 N SER A 52 -5.454 0.573 4.877 1.00 0.00 N ATOM 719 CA SER A 52 -4.189 1.270 4.677 1.00 0.00 C ATOM 720 C SER A 52 -3.269 0.472 3.758 1.00 0.00 C ATOM 721 O SER A 52 -2.049 0.476 3.925 1.00 0.00 O ATOM 722 CB SER A 52 -3.499 1.514 6.021 1.00 0.00 C ATOM 723 OG SER A 52 -3.632 2.866 6.424 1.00 0.00 O ATOM 0 H SER A 52 -6.277 1.105 4.594 1.00 0.00 H new ATOM 0 HA SER A 52 -4.401 2.230 4.206 1.00 0.00 H new ATOM 0 HB2 SER A 52 -3.931 0.861 6.779 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.443 1.257 5.943 1.00 0.00 H new ATOM 0 HG SER A 52 -3.184 2.996 7.286 1.00 0.00 H new ATOM 729 N SER A 53 -3.863 -0.212 2.785 1.00 0.00 N ATOM 730 CA SER A 53 -3.099 -1.019 1.841 1.00 0.00 C ATOM 731 C SER A 53 -3.439 -0.639 0.403 1.00 0.00 C ATOM 732 O SER A 53 -4.552 -0.201 0.112 1.00 0.00 O ATOM 733 CB SER A 53 -3.376 -2.506 2.066 1.00 0.00 C ATOM 734 OG SER A 53 -3.325 -2.831 3.445 1.00 0.00 O ATOM 0 H SER A 53 -4.871 -0.223 2.630 1.00 0.00 H new ATOM 0 HA SER A 53 -2.040 -0.825 2.010 1.00 0.00 H new ATOM 0 HB2 SER A 53 -4.357 -2.761 1.665 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.644 -3.102 1.521 1.00 0.00 H new ATOM 0 HG SER A 53 -4.085 -2.419 3.907 1.00 0.00 H new ATOM 740 N ILE A 54 -2.471 -0.809 -0.492 1.00 0.00 N ATOM 741 CA ILE A 54 -2.668 -0.485 -1.899 1.00 0.00 C ATOM 742 C ILE A 54 -3.117 -1.711 -2.688 1.00 0.00 C ATOM 743 O ILE A 54 -2.401 -2.709 -2.764 1.00 0.00 O ATOM 744 CB ILE A 54 -1.381 0.075 -2.533 1.00 0.00 C ATOM 745 CG1 ILE A 54 -0.922 1.328 -1.785 1.00 0.00 C ATOM 746 CG2 ILE A 54 -1.606 0.384 -4.006 1.00 0.00 C ATOM 747 CD1 ILE A 54 0.479 1.770 -2.148 1.00 0.00 C ATOM 0 H ILE A 54 -1.543 -1.169 -0.267 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.446 0.277 -1.941 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.598 -0.679 -2.456 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.617 2.141 -1.995 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -0.968 1.138 -0.713 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -0.687 0.779 -4.439 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.891 -0.528 -4.530 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.401 1.123 -4.105 1.00 0.00 H new ATOM 0 HD11 ILE A 54 0.737 2.664 -1.580 1.00 0.00 H new ATOM 0 HD12 ILE A 54 1.184 0.973 -1.912 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.526 1.992 -3.214 1.00 0.00 H new ATOM 759 N TRP A 55 -4.306 -1.627 -3.274 1.00 0.00 N ATOM 760 CA TRP A 55 -4.850 -2.729 -4.059 1.00 0.00 C ATOM 761 C TRP A 55 -5.071 -2.308 -5.508 1.00 0.00 C ATOM 762 O TRP A 55 -5.668 -1.266 -5.778 1.00 0.00 O ATOM 763 CB TRP A 55 -6.166 -3.215 -3.450 1.00 0.00 C ATOM 764 CG TRP A 55 -6.032 -3.662 -2.025 1.00 0.00 C ATOM 765 CD1 TRP A 55 -6.211 -2.899 -0.907 1.00 0.00 C ATOM 766 CD2 TRP A 55 -5.689 -4.974 -1.568 1.00 0.00 C ATOM 767 NE1 TRP A 55 -6.000 -3.659 0.219 1.00 0.00 N ATOM 768 CE2 TRP A 55 -5.679 -4.935 -0.160 1.00 0.00 C ATOM 769 CE3 TRP A 55 -5.390 -6.179 -2.210 1.00 0.00 C ATOM 770 CZ2 TRP A 55 -5.381 -6.054 0.613 1.00 0.00 C ATOM 771 CZ3 TRP A 55 -5.095 -7.289 -1.442 1.00 0.00 C ATOM 772 CH2 TRP A 55 -5.092 -7.221 -0.042 1.00 0.00 C ATOM 0 H TRP A 55 -4.911 -0.808 -3.220 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.127 -3.545 -4.043 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.901 -2.412 -3.504 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -6.552 -4.041 -4.048 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -6.479 -1.853 -0.907 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -6.071 -3.326 1.181 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -5.390 -6.241 -3.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -5.378 -6.003 1.692 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.863 -8.225 -1.929 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.857 -8.106 0.531 1.00 0.00 H new ATOM 783 N HIS A 56 -4.586 -3.126 -6.437 1.00 0.00 N ATOM 784 CA HIS A 56 -4.732 -2.838 -7.860 1.00 0.00 C ATOM 785 C HIS A 56 -6.197 -2.903 -8.280 1.00 0.00 C ATOM 786 O HIS A 56 -7.051 -3.426 -7.563 1.00 0.00 O ATOM 787 CB HIS A 56 -3.907 -3.823 -8.688 1.00 0.00 C ATOM 788 CG HIS A 56 -2.560 -3.297 -9.078 1.00 0.00 C ATOM 789 ND1 HIS A 56 -1.389 -3.988 -8.852 1.00 0.00 N ATOM 790 CD2 HIS A 56 -2.203 -2.141 -9.685 1.00 0.00 C ATOM 791 CE1 HIS A 56 -0.368 -3.278 -9.301 1.00 0.00 C ATOM 792 NE2 HIS A 56 -0.836 -2.153 -9.811 1.00 0.00 N ATOM 0 H HIS A 56 -4.089 -3.993 -6.231 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.366 -1.827 -8.041 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -3.778 -4.744 -8.119 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -4.462 -4.081 -9.590 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.321 -4.904 -8.408 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -2.869 -1.356 -10.010 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.671 -3.568 -9.258 1.00 0.00 H new ATOM 800 N PRO A 57 -6.498 -2.360 -9.469 1.00 0.00 N ATOM 801 CA PRO A 57 -7.860 -2.344 -10.011 1.00 0.00 C ATOM 802 C PRO A 57 -8.339 -3.734 -10.415 1.00 0.00 C ATOM 803 O PRO A 57 -9.518 -4.059 -10.277 1.00 0.00 O ATOM 804 CB PRO A 57 -7.742 -1.440 -11.240 1.00 0.00 C ATOM 805 CG PRO A 57 -6.312 -1.539 -11.648 1.00 0.00 C ATOM 806 CD PRO A 57 -5.530 -1.719 -10.376 1.00 0.00 C ATOM 0 HA PRO A 57 -8.587 -1.995 -9.277 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -8.405 -1.770 -12.039 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -8.016 -0.412 -11.003 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.156 -2.380 -12.324 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -5.994 -0.641 -12.178 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -4.650 -2.343 -10.530 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.180 -0.765 -9.981 1.00 0.00 H new ATOM 814 N ALA A 58 -7.417 -4.550 -10.915 1.00 0.00 N ATOM 815 CA ALA A 58 -7.746 -5.906 -11.337 1.00 0.00 C ATOM 816 C ALA A 58 -7.515 -6.904 -10.207 1.00 0.00 C ATOM 817 O ALA A 58 -8.333 -7.795 -9.976 1.00 0.00 O ATOM 818 CB ALA A 58 -6.925 -6.292 -12.559 1.00 0.00 C ATOM 0 H ALA A 58 -6.437 -4.296 -11.038 1.00 0.00 H new ATOM 0 HA ALA A 58 -8.804 -5.932 -11.599 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -7.181 -7.307 -12.863 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -7.142 -5.603 -13.375 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -5.864 -6.243 -12.315 1.00 0.00 H new ATOM 824 N CYS A 59 -6.397 -6.749 -9.506 1.00 0.00 N ATOM 825 CA CYS A 59 -6.058 -7.637 -8.400 1.00 0.00 C ATOM 826 C CYS A 59 -7.194 -7.696 -7.382 1.00 0.00 C ATOM 827 O CYS A 59 -7.794 -8.749 -7.167 1.00 0.00 O ATOM 828 CB CYS A 59 -4.771 -7.168 -7.718 1.00 0.00 C ATOM 829 SG CYS A 59 -3.305 -7.193 -8.800 1.00 0.00 S ATOM 0 H CYS A 59 -5.710 -6.016 -9.684 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.903 -8.637 -8.804 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.918 -6.154 -7.346 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.580 -7.801 -6.851 1.00 0.00 H new ATOM 0 HG CYS A 59 -2.299 -6.649 -8.181 1.00 0.00 H new ATOM 834 N ARG A 60 -7.483 -6.558 -6.760 1.00 0.00 N ATOM 835 CA ARG A 60 -8.545 -6.480 -5.764 1.00 0.00 C ATOM 836 C ARG A 60 -9.730 -7.354 -6.164 1.00 0.00 C ATOM 837 O ARG A 60 -10.184 -8.194 -5.388 1.00 0.00 O ATOM 838 CB ARG A 60 -9.003 -5.031 -5.588 1.00 0.00 C ATOM 839 CG ARG A 60 -9.696 -4.769 -4.261 1.00 0.00 C ATOM 840 CD ARG A 60 -11.179 -4.493 -4.452 1.00 0.00 C ATOM 841 NE ARG A 60 -11.674 -3.486 -3.517 1.00 0.00 N ATOM 842 CZ ARG A 60 -12.011 -3.754 -2.260 1.00 0.00 C ATOM 843 NH1 ARG A 60 -11.907 -4.990 -1.791 1.00 0.00 N ATOM 844 NH2 ARG A 60 -12.453 -2.784 -1.470 1.00 0.00 N ATOM 0 H ARG A 60 -6.997 -5.677 -6.928 1.00 0.00 H new ATOM 0 HA ARG A 60 -8.148 -6.846 -4.817 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -8.139 -4.373 -5.673 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -9.682 -4.772 -6.400 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -9.567 -5.630 -3.605 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -9.227 -3.918 -3.766 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -11.356 -4.157 -5.474 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -11.740 -5.418 -4.319 1.00 0.00 H new ATOM 0 HE ARG A 60 -11.766 -2.525 -3.847 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -11.568 -5.738 -2.396 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -12.166 -5.193 -0.826 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -12.534 -1.832 -1.828 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -12.712 -2.990 -0.505 1.00 0.00 H new ATOM 858 N GLN A 61 -10.226 -7.149 -7.380 1.00 0.00 N ATOM 859 CA GLN A 61 -11.359 -7.917 -7.882 1.00 0.00 C ATOM 860 C GLN A 61 -11.262 -9.376 -7.450 1.00 0.00 C ATOM 861 O GLN A 61 -12.236 -9.959 -6.975 1.00 0.00 O ATOM 862 CB GLN A 61 -11.426 -7.829 -9.408 1.00 0.00 C ATOM 863 CG GLN A 61 -11.676 -6.421 -9.926 1.00 0.00 C ATOM 864 CD GLN A 61 -12.319 -6.410 -11.298 1.00 0.00 C ATOM 865 OE1 GLN A 61 -12.885 -7.410 -11.740 1.00 0.00 O ATOM 866 NE2 GLN A 61 -12.237 -5.274 -11.981 1.00 0.00 N ATOM 0 H GLN A 61 -9.861 -6.458 -8.035 1.00 0.00 H new ATOM 0 HA GLN A 61 -12.269 -7.491 -7.460 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -10.491 -8.200 -9.826 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -12.219 -8.485 -9.767 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -12.317 -5.888 -9.224 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -10.731 -5.880 -9.968 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -11.758 -4.469 -11.577 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -12.653 -5.206 -12.910 1.00 0.00 H new ATOM 875 N ALA A 62 -10.080 -9.961 -7.617 1.00 0.00 N ATOM 876 CA ALA A 62 -9.855 -11.351 -7.242 1.00 0.00 C ATOM 877 C ALA A 62 -9.766 -11.504 -5.727 1.00 0.00 C ATOM 878 O ALA A 62 -10.280 -12.467 -5.160 1.00 0.00 O ATOM 879 CB ALA A 62 -8.590 -11.878 -7.903 1.00 0.00 C ATOM 0 H ALA A 62 -9.263 -9.493 -8.010 1.00 0.00 H new ATOM 0 HA ALA A 62 -10.705 -11.937 -7.591 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -8.434 -12.917 -7.614 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.692 -11.814 -8.986 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -7.736 -11.281 -7.583 1.00 0.00 H new ATOM 885 N ALA A 63 -9.110 -10.547 -5.079 1.00 0.00 N ATOM 886 CA ALA A 63 -8.955 -10.575 -3.630 1.00 0.00 C ATOM 887 C ALA A 63 -10.174 -9.978 -2.935 1.00 0.00 C ATOM 888 O ALA A 63 -10.043 -9.181 -2.006 1.00 0.00 O ATOM 889 CB ALA A 63 -7.693 -9.829 -3.219 1.00 0.00 C ATOM 0 H ALA A 63 -8.678 -9.743 -5.534 1.00 0.00 H new ATOM 0 HA ALA A 63 -8.866 -11.616 -3.320 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -7.590 -9.858 -2.134 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -6.825 -10.302 -3.679 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -7.759 -8.792 -3.549 1.00 0.00 H new ATOM 895 N ARG A 64 -11.359 -10.368 -3.392 1.00 0.00 N ATOM 896 CA ARG A 64 -12.602 -9.870 -2.816 1.00 0.00 C ATOM 897 C ARG A 64 -13.274 -10.941 -1.961 1.00 0.00 C ATOM 898 O ARG A 64 -13.734 -10.669 -0.852 1.00 0.00 O ATOM 899 CB ARG A 64 -13.555 -9.413 -3.922 1.00 0.00 C ATOM 900 CG ARG A 64 -13.466 -7.926 -4.227 1.00 0.00 C ATOM 901 CD ARG A 64 -14.842 -7.322 -4.456 1.00 0.00 C ATOM 902 NE ARG A 64 -14.784 -5.870 -4.609 1.00 0.00 N ATOM 903 CZ ARG A 64 -15.682 -5.166 -5.289 1.00 0.00 C ATOM 904 NH1 ARG A 64 -16.703 -5.776 -5.874 1.00 0.00 N ATOM 905 NH2 ARG A 64 -15.560 -3.848 -5.383 1.00 0.00 N ATOM 0 H ARG A 64 -11.485 -11.028 -4.160 1.00 0.00 H new ATOM 0 HA ARG A 64 -12.361 -9.019 -2.178 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -13.340 -9.975 -4.831 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -14.577 -9.655 -3.632 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -12.975 -7.413 -3.400 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -12.848 -7.771 -5.111 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -15.288 -7.763 -5.348 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -15.492 -7.573 -3.618 1.00 0.00 H new ATOM 0 HE ARG A 64 -14.012 -5.370 -4.169 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -16.801 -6.789 -5.803 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -17.391 -5.233 -6.395 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -14.776 -3.375 -4.933 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -16.250 -3.308 -5.905 1.00 0.00 H new