USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=18 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 30 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 40 MET CE :methyl -137:sc= 0 (180deg=-0.00123) USER MOD Set 2.1: A 34 CYS SG : rot 60:sc= -0.534! USER MOD Set 2.2: A 37 CYS SG : rot -46:sc= 0.803 USER MOD Set 2.3: A 56 HIS : +bothHN:sc= -5.13! C(o=-6.2!,f=-11!) USER MOD Set 2.4: A 59 CYS SG : rot -160:sc= -1.36 USER MOD Set 3.1: A 8 CYS SG : rot 10:sc= -0.0147 USER MOD Set 3.2: A 11 CYS SG : rot -57:sc= -1.39 USER MOD Set 3.3: A 28 HIS : no HE2:sc= -0.482 K(o=-3.2,f=-4.3) USER MOD Set 3.4: A 31 CYS SG : rot 171:sc= -1.33 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= -0.188 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.719 X(o=-0.72,f=-0.73) USER MOD Single : A 27 TYR OH : rot 0:sc= -0.482 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 MET CE :methyl 175:sc= -1.64 (180deg=-1.86) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 52 SER OG : rot -51:sc= 0.149 USER MOD Single : A 53 SER OG : rot 73:sc= 0.0504 USER MOD Single : A 61 GLN : amide:sc= -0.402 K(o=-0.4,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 7.369 12.840 4.709 1.00 0.00 N ATOM 60 CA GLY A 7 7.435 12.286 3.370 1.00 0.00 C ATOM 61 C GLY A 7 6.845 10.892 3.290 1.00 0.00 C ATOM 62 O GLY A 7 5.641 10.708 3.470 1.00 0.00 O ATOM 0 HA2 GLY A 7 6.903 12.943 2.682 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.474 12.257 3.043 1.00 0.00 H new ATOM 66 N CYS A 8 7.694 9.907 3.017 1.00 0.00 N ATOM 67 CA CYS A 8 7.251 8.522 2.911 1.00 0.00 C ATOM 68 C CYS A 8 6.769 8.000 4.262 1.00 0.00 C ATOM 69 O CYS A 8 7.546 7.894 5.211 1.00 0.00 O ATOM 70 CB CYS A 8 8.386 7.640 2.387 1.00 0.00 C ATOM 71 SG CYS A 8 7.967 5.870 2.288 1.00 0.00 S ATOM 0 H CYS A 8 8.693 10.042 2.865 1.00 0.00 H new ATOM 0 HA CYS A 8 6.418 8.486 2.209 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.676 7.990 1.396 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.254 7.761 3.034 1.00 0.00 H new ATOM 0 HG CYS A 8 6.692 5.714 2.491 1.00 0.00 H new ATOM 76 N ASP A 9 5.483 7.676 4.339 1.00 0.00 N ATOM 77 CA ASP A 9 4.897 7.164 5.572 1.00 0.00 C ATOM 78 C ASP A 9 5.090 5.654 5.680 1.00 0.00 C ATOM 79 O ASP A 9 4.191 4.933 6.113 1.00 0.00 O ATOM 80 CB ASP A 9 3.407 7.506 5.635 1.00 0.00 C ATOM 81 CG ASP A 9 3.141 8.979 5.391 1.00 0.00 C ATOM 82 OD1 ASP A 9 3.723 9.815 6.113 1.00 0.00 O ATOM 83 OD2 ASP A 9 2.351 9.294 4.477 1.00 0.00 O ATOM 0 H ASP A 9 4.827 7.759 3.563 1.00 0.00 H new ATOM 0 HA ASP A 9 5.406 7.638 6.411 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.870 6.915 4.893 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.014 7.226 6.612 1.00 0.00 H new ATOM 88 N SER A 10 6.267 5.184 5.282 1.00 0.00 N ATOM 89 CA SER A 10 6.576 3.759 5.329 1.00 0.00 C ATOM 90 C SER A 10 7.979 3.526 5.880 1.00 0.00 C ATOM 91 O SER A 10 8.196 2.634 6.701 1.00 0.00 O ATOM 92 CB SER A 10 6.455 3.143 3.933 1.00 0.00 C ATOM 93 OG SER A 10 6.522 1.729 3.993 1.00 0.00 O ATOM 0 H SER A 10 7.022 5.768 4.923 1.00 0.00 H new ATOM 0 HA SER A 10 5.859 3.278 5.994 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.512 3.447 3.478 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.253 3.521 3.294 1.00 0.00 H new ATOM 0 HG SER A 10 6.441 1.359 3.089 1.00 0.00 H new ATOM 99 N CYS A 11 8.930 4.334 5.423 1.00 0.00 N ATOM 100 CA CYS A 11 10.313 4.217 5.868 1.00 0.00 C ATOM 101 C CYS A 11 10.767 5.491 6.573 1.00 0.00 C ATOM 102 O CYS A 11 11.963 5.726 6.743 1.00 0.00 O ATOM 103 CB CYS A 11 11.231 3.925 4.679 1.00 0.00 C ATOM 104 SG CYS A 11 11.283 5.255 3.436 1.00 0.00 S ATOM 0 H CYS A 11 8.767 5.078 4.744 1.00 0.00 H new ATOM 0 HA CYS A 11 10.372 3.390 6.576 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.241 3.748 5.048 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.902 3.004 4.197 1.00 0.00 H new ATOM 0 HG CYS A 11 10.080 5.493 3.004 1.00 0.00 H new ATOM 109 N GLU A 12 9.803 6.310 6.982 1.00 0.00 N ATOM 110 CA GLU A 12 10.104 7.561 7.669 1.00 0.00 C ATOM 111 C GLU A 12 11.245 8.301 6.977 1.00 0.00 C ATOM 112 O GLU A 12 12.235 8.671 7.609 1.00 0.00 O ATOM 113 CB GLU A 12 10.469 7.291 9.130 1.00 0.00 C ATOM 114 CG GLU A 12 9.286 6.869 9.985 1.00 0.00 C ATOM 115 CD GLU A 12 9.706 6.120 11.235 1.00 0.00 C ATOM 116 OE1 GLU A 12 10.069 6.782 12.230 1.00 0.00 O ATOM 117 OE2 GLU A 12 9.672 4.872 11.217 1.00 0.00 O ATOM 0 H GLU A 12 8.808 6.130 6.850 1.00 0.00 H new ATOM 0 HA GLU A 12 9.213 8.188 7.634 1.00 0.00 H new ATOM 0 HB2 GLU A 12 11.230 6.512 9.167 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.913 8.190 9.557 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.715 7.753 10.270 1.00 0.00 H new ATOM 0 HG3 GLU A 12 8.622 6.238 9.394 1.00 0.00 H new ATOM 124 N LYS A 13 11.100 8.513 5.673 1.00 0.00 N ATOM 125 CA LYS A 13 12.116 9.208 4.893 1.00 0.00 C ATOM 126 C LYS A 13 11.479 10.230 3.957 1.00 0.00 C ATOM 127 O LYS A 13 10.255 10.327 3.869 1.00 0.00 O ATOM 128 CB LYS A 13 12.942 8.206 4.084 1.00 0.00 C ATOM 129 CG LYS A 13 13.698 7.206 4.943 1.00 0.00 C ATOM 130 CD LYS A 13 15.142 7.064 4.493 1.00 0.00 C ATOM 131 CE LYS A 13 16.091 6.992 5.679 1.00 0.00 C ATOM 132 NZ LYS A 13 17.123 8.064 5.629 1.00 0.00 N ATOM 0 H LYS A 13 10.288 8.213 5.134 1.00 0.00 H new ATOM 0 HA LYS A 13 12.772 9.735 5.586 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.280 7.664 3.408 1.00 0.00 H new ATOM 0 HB3 LYS A 13 13.654 8.751 3.464 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.670 7.526 5.985 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.204 6.236 4.894 1.00 0.00 H new ATOM 0 HD2 LYS A 13 15.248 6.165 3.886 1.00 0.00 H new ATOM 0 HD3 LYS A 13 15.412 7.910 3.861 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.522 7.078 6.605 1.00 0.00 H new ATOM 0 HE3 LYS A 13 16.580 6.018 5.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 17.750 7.981 6.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 17.683 7.967 4.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 16.658 8.994 5.640 1.00 0.00 H new ATOM 146 N TYR A 14 12.316 10.989 3.259 1.00 0.00 N ATOM 147 CA TYR A 14 11.834 12.005 2.330 1.00 0.00 C ATOM 148 C TYR A 14 11.772 11.457 0.908 1.00 0.00 C ATOM 149 O TYR A 14 12.537 10.563 0.541 1.00 0.00 O ATOM 150 CB TYR A 14 12.738 13.237 2.375 1.00 0.00 C ATOM 151 CG TYR A 14 12.056 14.506 1.917 1.00 0.00 C ATOM 152 CD1 TYR A 14 11.062 15.100 2.685 1.00 0.00 C ATOM 153 CD2 TYR A 14 12.403 15.111 0.715 1.00 0.00 C ATOM 154 CE1 TYR A 14 10.434 16.259 2.270 1.00 0.00 C ATOM 155 CE2 TYR A 14 11.783 16.270 0.293 1.00 0.00 C ATOM 156 CZ TYR A 14 10.799 16.840 1.074 1.00 0.00 C ATOM 157 OH TYR A 14 10.177 17.995 0.656 1.00 0.00 O ATOM 0 H TYR A 14 13.332 10.920 3.319 1.00 0.00 H new ATOM 0 HA TYR A 14 10.827 12.291 2.634 1.00 0.00 H new ATOM 0 HB2 TYR A 14 13.098 13.376 3.394 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.613 13.058 1.749 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.775 14.648 3.623 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.171 14.666 0.100 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.662 16.707 2.879 1.00 0.00 H new ATOM 0 HE2 TYR A 14 12.067 16.728 -0.643 1.00 0.00 H new ATOM 0 HH TYR A 14 10.551 18.275 -0.206 1.00 0.00 H new ATOM 167 N ILE A 15 10.858 11.999 0.111 1.00 0.00 N ATOM 168 CA ILE A 15 10.697 11.566 -1.272 1.00 0.00 C ATOM 169 C ILE A 15 11.076 12.679 -2.243 1.00 0.00 C ATOM 170 O ILE A 15 10.424 13.722 -2.297 1.00 0.00 O ATOM 171 CB ILE A 15 9.250 11.122 -1.558 1.00 0.00 C ATOM 172 CG1 ILE A 15 8.790 10.105 -0.511 1.00 0.00 C ATOM 173 CG2 ILE A 15 9.143 10.535 -2.957 1.00 0.00 C ATOM 174 CD1 ILE A 15 7.379 9.606 -0.733 1.00 0.00 C ATOM 0 H ILE A 15 10.217 12.739 0.399 1.00 0.00 H new ATOM 0 HA ILE A 15 11.365 10.717 -1.417 1.00 0.00 H new ATOM 0 HB ILE A 15 8.599 11.995 -1.501 1.00 0.00 H new ATOM 0 HG12 ILE A 15 9.473 9.255 -0.517 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.855 10.559 0.478 1.00 0.00 H new ATOM 0 HG21 ILE A 15 8.115 10.226 -3.144 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.435 11.287 -3.690 1.00 0.00 H new ATOM 0 HG23 ILE A 15 9.802 9.671 -3.041 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.120 8.889 0.046 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.686 10.447 -0.697 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.313 9.123 -1.708 1.00 0.00 H new ATOM 186 N THR A 16 12.136 12.449 -3.013 1.00 0.00 N ATOM 187 CA THR A 16 12.603 13.431 -3.983 1.00 0.00 C ATOM 188 C THR A 16 11.767 13.385 -5.257 1.00 0.00 C ATOM 189 O THR A 16 11.319 14.417 -5.755 1.00 0.00 O ATOM 190 CB THR A 16 14.083 13.203 -4.346 1.00 0.00 C ATOM 191 OG1 THR A 16 14.234 11.949 -5.021 1.00 0.00 O ATOM 192 CG2 THR A 16 14.954 13.222 -3.099 1.00 0.00 C ATOM 0 H THR A 16 12.687 11.591 -2.983 1.00 0.00 H new ATOM 0 HA THR A 16 12.498 14.411 -3.517 1.00 0.00 H new ATOM 0 HB THR A 16 14.402 14.010 -5.005 1.00 0.00 H new ATOM 0 HG1 THR A 16 15.177 11.812 -5.250 1.00 0.00 H new ATOM 0 HG21 THR A 16 15.995 13.059 -3.380 1.00 0.00 H new ATOM 0 HG22 THR A 16 14.859 14.188 -2.603 1.00 0.00 H new ATOM 0 HG23 THR A 16 14.634 12.432 -2.419 1.00 0.00 H new ATOM 200 N GLY A 17 11.559 12.180 -5.781 1.00 0.00 N ATOM 201 CA GLY A 17 10.776 12.022 -6.992 1.00 0.00 C ATOM 202 C GLY A 17 9.285 12.002 -6.721 1.00 0.00 C ATOM 203 O GLY A 17 8.820 12.572 -5.733 1.00 0.00 O ATOM 0 H GLY A 17 11.919 11.311 -5.388 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.006 12.837 -7.678 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.064 11.096 -7.489 1.00 0.00 H new ATOM 207 N ARG A 18 8.534 11.347 -7.599 1.00 0.00 N ATOM 208 CA ARG A 18 7.086 11.258 -7.451 1.00 0.00 C ATOM 209 C ARG A 18 6.715 10.435 -6.221 1.00 0.00 C ATOM 210 O ARG A 18 7.419 9.492 -5.857 1.00 0.00 O ATOM 211 CB ARG A 18 6.461 10.637 -8.702 1.00 0.00 C ATOM 212 CG ARG A 18 6.817 11.367 -9.987 1.00 0.00 C ATOM 213 CD ARG A 18 7.156 10.393 -11.104 1.00 0.00 C ATOM 214 NE ARG A 18 8.270 10.865 -11.923 1.00 0.00 N ATOM 215 CZ ARG A 18 9.012 10.069 -12.683 1.00 0.00 C ATOM 216 NH1 ARG A 18 8.762 8.768 -12.730 1.00 0.00 N ATOM 217 NH2 ARG A 18 10.009 10.573 -13.400 1.00 0.00 N ATOM 0 H ARG A 18 8.904 10.870 -8.421 1.00 0.00 H new ATOM 0 HA ARG A 18 6.696 12.268 -7.322 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.784 9.599 -8.782 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.377 10.626 -8.589 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.981 11.997 -10.293 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.665 12.028 -9.809 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.407 9.423 -10.675 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.279 10.246 -11.735 1.00 0.00 H new ATOM 0 HE ARG A 18 8.490 11.861 -11.910 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.997 8.375 -12.181 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.334 8.160 -13.315 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.206 11.573 -13.367 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.578 9.960 -13.984 1.00 0.00 H new ATOM 231 N VAL A 19 5.606 10.797 -5.585 1.00 0.00 N ATOM 232 CA VAL A 19 5.141 10.092 -4.397 1.00 0.00 C ATOM 233 C VAL A 19 3.803 9.408 -4.652 1.00 0.00 C ATOM 234 O VAL A 19 2.919 9.970 -5.301 1.00 0.00 O ATOM 235 CB VAL A 19 4.996 11.047 -3.198 1.00 0.00 C ATOM 236 CG1 VAL A 19 6.153 12.034 -3.158 1.00 0.00 C ATOM 237 CG2 VAL A 19 3.663 11.778 -3.258 1.00 0.00 C ATOM 0 H VAL A 19 5.012 11.575 -5.873 1.00 0.00 H new ATOM 0 HA VAL A 19 5.892 9.338 -4.163 1.00 0.00 H new ATOM 0 HB VAL A 19 5.021 10.458 -2.281 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.033 12.701 -2.304 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.093 11.490 -3.064 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.163 12.620 -4.077 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.577 12.449 -2.403 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.606 12.356 -4.180 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.849 11.053 -3.234 1.00 0.00 H new ATOM 247 N LEU A 20 3.658 8.191 -4.138 1.00 0.00 N ATOM 248 CA LEU A 20 2.426 7.429 -4.309 1.00 0.00 C ATOM 249 C LEU A 20 1.376 7.855 -3.289 1.00 0.00 C ATOM 250 O LEU A 20 1.350 7.354 -2.165 1.00 0.00 O ATOM 251 CB LEU A 20 2.707 5.932 -4.174 1.00 0.00 C ATOM 252 CG LEU A 20 3.311 5.249 -5.402 1.00 0.00 C ATOM 253 CD1 LEU A 20 4.087 4.006 -4.994 1.00 0.00 C ATOM 254 CD2 LEU A 20 2.223 4.895 -6.405 1.00 0.00 C ATOM 0 H LEU A 20 4.379 7.711 -3.599 1.00 0.00 H new ATOM 0 HA LEU A 20 2.038 7.631 -5.307 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.383 5.784 -3.332 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.773 5.428 -3.926 1.00 0.00 H new ATOM 0 HG LEU A 20 4.003 5.945 -5.877 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.509 3.533 -5.881 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.892 4.286 -4.314 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.417 3.306 -4.494 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.671 4.410 -7.272 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.506 4.218 -5.941 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.711 5.803 -6.722 1.00 0.00 H new ATOM 266 N GLU A 21 0.511 8.782 -3.689 1.00 0.00 N ATOM 267 CA GLU A 21 -0.542 9.274 -2.808 1.00 0.00 C ATOM 268 C GLU A 21 -1.678 8.261 -2.700 1.00 0.00 C ATOM 269 O GLU A 21 -2.533 8.174 -3.582 1.00 0.00 O ATOM 270 CB GLU A 21 -1.083 10.611 -3.321 1.00 0.00 C ATOM 271 CG GLU A 21 -1.113 11.701 -2.263 1.00 0.00 C ATOM 272 CD GLU A 21 -2.121 12.789 -2.575 1.00 0.00 C ATOM 273 OE1 GLU A 21 -1.793 13.689 -3.376 1.00 0.00 O ATOM 274 OE2 GLU A 21 -3.238 12.741 -2.018 1.00 0.00 O ATOM 0 H GLU A 21 0.519 9.207 -4.616 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.113 9.420 -1.817 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.469 10.945 -4.157 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.092 10.462 -3.706 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.351 11.257 -1.296 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.121 12.144 -2.175 1.00 0.00 H new ATOM 281 N ALA A 22 -1.680 7.496 -1.614 1.00 0.00 N ATOM 282 CA ALA A 22 -2.711 6.490 -1.389 1.00 0.00 C ATOM 283 C ALA A 22 -3.692 6.941 -0.313 1.00 0.00 C ATOM 284 O ALA A 22 -3.450 6.755 0.879 1.00 0.00 O ATOM 285 CB ALA A 22 -2.076 5.161 -1.005 1.00 0.00 C ATOM 0 H ALA A 22 -0.979 7.553 -0.875 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.266 6.360 -2.318 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.857 4.419 -0.840 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.420 4.825 -1.809 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.495 5.286 -0.091 1.00 0.00 H new ATOM 291 N GLY A 23 -4.802 7.534 -0.742 1.00 0.00 N ATOM 292 CA GLY A 23 -5.803 8.003 0.199 1.00 0.00 C ATOM 293 C GLY A 23 -5.454 9.353 0.792 1.00 0.00 C ATOM 294 O GLY A 23 -5.932 10.386 0.324 1.00 0.00 O ATOM 0 H GLY A 23 -5.026 7.698 -1.724 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.768 8.069 -0.304 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.912 7.274 1.002 1.00 0.00 H new ATOM 298 N GLU A 24 -4.620 9.345 1.827 1.00 0.00 N ATOM 299 CA GLU A 24 -4.210 10.580 2.486 1.00 0.00 C ATOM 300 C GLU A 24 -2.758 10.494 2.947 1.00 0.00 C ATOM 301 O GLU A 24 -2.276 11.355 3.684 1.00 0.00 O ATOM 302 CB GLU A 24 -5.119 10.872 3.682 1.00 0.00 C ATOM 303 CG GLU A 24 -6.281 11.793 3.352 1.00 0.00 C ATOM 304 CD GLU A 24 -5.945 13.256 3.567 1.00 0.00 C ATOM 305 OE1 GLU A 24 -5.821 13.669 4.740 1.00 0.00 O ATOM 306 OE2 GLU A 24 -5.806 13.988 2.565 1.00 0.00 O ATOM 0 H GLU A 24 -4.215 8.498 2.227 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.297 11.393 1.765 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.511 9.931 4.068 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.525 11.321 4.478 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.577 11.641 2.314 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.138 11.526 3.970 1.00 0.00 H new ATOM 313 N LYS A 25 -2.065 9.448 2.509 1.00 0.00 N ATOM 314 CA LYS A 25 -0.667 9.248 2.874 1.00 0.00 C ATOM 315 C LYS A 25 0.205 9.107 1.631 1.00 0.00 C ATOM 316 O LYS A 25 -0.274 8.721 0.564 1.00 0.00 O ATOM 317 CB LYS A 25 -0.522 8.006 3.755 1.00 0.00 C ATOM 318 CG LYS A 25 -1.049 8.196 5.167 1.00 0.00 C ATOM 319 CD LYS A 25 -0.021 7.783 6.207 1.00 0.00 C ATOM 320 CE LYS A 25 -0.579 7.895 7.617 1.00 0.00 C ATOM 321 NZ LYS A 25 -0.501 9.289 8.135 1.00 0.00 N ATOM 0 H LYS A 25 -2.449 8.725 1.900 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.334 10.123 3.432 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.051 7.176 3.288 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.530 7.726 3.804 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.320 9.241 5.317 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.958 7.609 5.299 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.295 6.757 6.020 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.865 8.411 6.114 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.617 7.562 7.624 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.026 7.230 8.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.891 9.324 9.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.492 9.598 8.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.049 9.920 7.517 1.00 0.00 H new ATOM 335 N HIS A 26 1.489 9.421 1.775 1.00 0.00 N ATOM 336 CA HIS A 26 2.429 9.327 0.664 1.00 0.00 C ATOM 337 C HIS A 26 3.460 8.230 0.916 1.00 0.00 C ATOM 338 O HIS A 26 3.737 7.876 2.062 1.00 0.00 O ATOM 339 CB HIS A 26 3.134 10.667 0.450 1.00 0.00 C ATOM 340 CG HIS A 26 2.239 11.852 0.644 1.00 0.00 C ATOM 341 ND1 HIS A 26 1.895 12.339 1.887 1.00 0.00 N ATOM 342 CD2 HIS A 26 1.619 12.650 -0.256 1.00 0.00 C ATOM 343 CE1 HIS A 26 1.100 13.385 1.743 1.00 0.00 C ATOM 344 NE2 HIS A 26 0.917 13.594 0.452 1.00 0.00 N ATOM 0 H HIS A 26 1.902 9.743 2.650 1.00 0.00 H new ATOM 0 HA HIS A 26 1.867 9.073 -0.235 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.975 10.740 1.140 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.546 10.694 -0.559 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.667 12.561 -1.331 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.673 13.969 2.545 1.00 0.00 H new ATOM 0 HE2 HIS A 26 0.347 14.336 0.047 1.00 0.00 H new ATOM 352 N TYR A 27 4.023 7.697 -0.162 1.00 0.00 N ATOM 353 CA TYR A 27 5.021 6.638 -0.059 1.00 0.00 C ATOM 354 C TYR A 27 5.986 6.682 -1.240 1.00 0.00 C ATOM 355 O TYR A 27 5.708 7.312 -2.260 1.00 0.00 O ATOM 356 CB TYR A 27 4.339 5.271 0.008 1.00 0.00 C ATOM 357 CG TYR A 27 3.178 5.219 0.975 1.00 0.00 C ATOM 358 CD1 TYR A 27 3.393 5.088 2.342 1.00 0.00 C ATOM 359 CD2 TYR A 27 1.867 5.300 0.524 1.00 0.00 C ATOM 360 CE1 TYR A 27 2.336 5.040 3.230 1.00 0.00 C ATOM 361 CE2 TYR A 27 0.804 5.254 1.404 1.00 0.00 C ATOM 362 CZ TYR A 27 1.043 5.123 2.756 1.00 0.00 C ATOM 363 OH TYR A 27 -0.013 5.076 3.637 1.00 0.00 O ATOM 0 H TYR A 27 3.806 7.980 -1.117 1.00 0.00 H new ATOM 0 HA TYR A 27 5.590 6.797 0.857 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.984 5.002 -0.987 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.075 4.521 0.297 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.404 5.023 2.716 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.675 5.401 -0.534 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.521 4.938 4.289 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.209 5.320 1.036 1.00 0.00 H new ATOM 0 HH TYR A 27 0.328 4.982 4.551 1.00 0.00 H new ATOM 373 N HIS A 28 7.120 6.005 -1.093 1.00 0.00 N ATOM 374 CA HIS A 28 8.127 5.964 -2.148 1.00 0.00 C ATOM 375 C HIS A 28 7.610 5.202 -3.364 1.00 0.00 C ATOM 376 O HIS A 28 6.644 4.442 -3.286 1.00 0.00 O ATOM 377 CB HIS A 28 9.411 5.313 -1.631 1.00 0.00 C ATOM 378 CG HIS A 28 10.392 6.291 -1.063 1.00 0.00 C ATOM 379 ND1 HIS A 28 10.786 6.280 0.259 1.00 0.00 N ATOM 380 CD2 HIS A 28 11.061 7.314 -1.645 1.00 0.00 C ATOM 381 CE1 HIS A 28 11.654 7.255 0.465 1.00 0.00 C ATOM 382 NE2 HIS A 28 11.838 7.897 -0.674 1.00 0.00 N ATOM 0 H HIS A 28 7.365 5.478 -0.255 1.00 0.00 H new ATOM 0 HA HIS A 28 8.344 6.989 -2.449 1.00 0.00 H new ATOM 0 HB2 HIS A 28 9.155 4.582 -0.865 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.886 4.767 -2.446 1.00 0.00 H new ATOM 0 HD1 HIS A 28 10.459 5.622 0.967 1.00 0.00 H new ATOM 0 HD2 HIS A 28 10.996 7.616 -2.680 1.00 0.00 H new ATOM 0 HE1 HIS A 28 12.132 7.487 1.405 1.00 0.00 H new ATOM 390 N PRO A 29 8.266 5.408 -4.515 1.00 0.00 N ATOM 391 CA PRO A 29 7.889 4.750 -5.770 1.00 0.00 C ATOM 392 C PRO A 29 8.190 3.255 -5.753 1.00 0.00 C ATOM 393 O PRO A 29 7.993 2.561 -6.750 1.00 0.00 O ATOM 394 CB PRO A 29 8.754 5.458 -6.815 1.00 0.00 C ATOM 395 CG PRO A 29 9.933 5.959 -6.055 1.00 0.00 C ATOM 396 CD PRO A 29 9.425 6.300 -4.681 1.00 0.00 C ATOM 0 HA PRO A 29 6.819 4.822 -5.963 1.00 0.00 H new ATOM 0 HB2 PRO A 29 9.056 4.774 -7.608 1.00 0.00 H new ATOM 0 HB3 PRO A 29 8.212 6.276 -7.289 1.00 0.00 H new ATOM 0 HG2 PRO A 29 10.716 5.202 -6.005 1.00 0.00 H new ATOM 0 HG3 PRO A 29 10.366 6.834 -6.539 1.00 0.00 H new ATOM 0 HD2 PRO A 29 10.182 6.122 -3.917 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.139 7.349 -4.607 1.00 0.00 H new ATOM 404 N SER A 30 8.669 2.765 -4.613 1.00 0.00 N ATOM 405 CA SER A 30 9.000 1.353 -4.468 1.00 0.00 C ATOM 406 C SER A 30 8.459 0.800 -3.153 1.00 0.00 C ATOM 407 O SER A 30 8.037 -0.354 -3.077 1.00 0.00 O ATOM 408 CB SER A 30 10.516 1.153 -4.533 1.00 0.00 C ATOM 409 OG SER A 30 10.998 1.337 -5.853 1.00 0.00 O ATOM 0 H SER A 30 8.836 3.325 -3.777 1.00 0.00 H new ATOM 0 HA SER A 30 8.533 0.810 -5.290 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.008 1.857 -3.861 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.769 0.151 -4.186 1.00 0.00 H new ATOM 0 HG SER A 30 11.969 1.206 -5.868 1.00 0.00 H new ATOM 415 N CYS A 31 8.475 1.633 -2.118 1.00 0.00 N ATOM 416 CA CYS A 31 7.987 1.231 -0.804 1.00 0.00 C ATOM 417 C CYS A 31 6.555 0.711 -0.892 1.00 0.00 C ATOM 418 O CYS A 31 6.215 -0.306 -0.287 1.00 0.00 O ATOM 419 CB CYS A 31 8.056 2.407 0.171 1.00 0.00 C ATOM 420 SG CYS A 31 9.719 2.718 0.846 1.00 0.00 S ATOM 0 H CYS A 31 8.821 2.591 -2.164 1.00 0.00 H new ATOM 0 HA CYS A 31 8.625 0.427 -0.437 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.708 3.307 -0.337 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.369 2.221 0.997 1.00 0.00 H new ATOM 0 HG CYS A 31 9.716 3.836 1.509 1.00 0.00 H new ATOM 425 N ALA A 32 5.721 1.416 -1.649 1.00 0.00 N ATOM 426 CA ALA A 32 4.327 1.025 -1.817 1.00 0.00 C ATOM 427 C ALA A 32 4.165 0.058 -2.986 1.00 0.00 C ATOM 428 O ALA A 32 4.210 0.461 -4.149 1.00 0.00 O ATOM 429 CB ALA A 32 3.455 2.255 -2.023 1.00 0.00 C ATOM 0 H ALA A 32 5.986 2.261 -2.156 1.00 0.00 H new ATOM 0 HA ALA A 32 4.007 0.514 -0.909 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.416 1.948 -2.147 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.539 2.910 -1.156 1.00 0.00 H new ATOM 0 HB3 ALA A 32 3.784 2.789 -2.914 1.00 0.00 H new ATOM 435 N LEU A 33 3.978 -1.218 -2.669 1.00 0.00 N ATOM 436 CA LEU A 33 3.810 -2.244 -3.693 1.00 0.00 C ATOM 437 C LEU A 33 2.542 -3.055 -3.450 1.00 0.00 C ATOM 438 O LEU A 33 2.303 -3.535 -2.341 1.00 0.00 O ATOM 439 CB LEU A 33 5.026 -3.172 -3.718 1.00 0.00 C ATOM 440 CG LEU A 33 6.393 -2.488 -3.705 1.00 0.00 C ATOM 441 CD1 LEU A 33 7.507 -3.522 -3.663 1.00 0.00 C ATOM 442 CD2 LEU A 33 6.548 -1.582 -4.918 1.00 0.00 C ATOM 0 H LEU A 33 3.939 -1.567 -1.712 1.00 0.00 H new ATOM 0 HA LEU A 33 3.720 -1.746 -4.659 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.967 -3.838 -2.857 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.963 -3.796 -4.609 1.00 0.00 H new ATOM 0 HG LEU A 33 6.462 -1.874 -2.807 1.00 0.00 H new ATOM 0 HD11 LEU A 33 8.473 -3.016 -3.654 1.00 0.00 H new ATOM 0 HD12 LEU A 33 7.407 -4.128 -2.763 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.441 -4.164 -4.542 1.00 0.00 H new ATOM 0 HD21 LEU A 33 7.527 -1.103 -4.892 1.00 0.00 H new ATOM 0 HD22 LEU A 33 6.458 -2.174 -5.829 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.770 -0.818 -4.903 1.00 0.00 H new ATOM 454 N CYS A 34 1.732 -3.205 -4.492 1.00 0.00 N ATOM 455 CA CYS A 34 0.489 -3.960 -4.393 1.00 0.00 C ATOM 456 C CYS A 34 0.685 -5.225 -3.564 1.00 0.00 C ATOM 457 O CYS A 34 1.379 -6.153 -3.981 1.00 0.00 O ATOM 458 CB CYS A 34 -0.023 -4.325 -5.788 1.00 0.00 C ATOM 459 SG CYS A 34 -1.439 -5.471 -5.784 1.00 0.00 S ATOM 0 H CYS A 34 1.914 -2.813 -5.416 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.250 -3.332 -3.895 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.310 -3.411 -6.308 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.792 -4.773 -6.357 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.431 -4.932 -5.140 1.00 0.00 H new ATOM 464 N VAL A 35 0.068 -5.256 -2.386 1.00 0.00 N ATOM 465 CA VAL A 35 0.174 -6.408 -1.498 1.00 0.00 C ATOM 466 C VAL A 35 -0.138 -7.703 -2.239 1.00 0.00 C ATOM 467 O VAL A 35 0.477 -8.739 -1.985 1.00 0.00 O ATOM 468 CB VAL A 35 -0.777 -6.276 -0.294 1.00 0.00 C ATOM 469 CG1 VAL A 35 -0.564 -4.946 0.413 1.00 0.00 C ATOM 470 CG2 VAL A 35 -2.224 -6.426 -0.739 1.00 0.00 C ATOM 0 H VAL A 35 -0.510 -4.497 -2.025 1.00 0.00 H new ATOM 0 HA VAL A 35 1.202 -6.438 -1.138 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.553 -7.075 0.412 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.245 -4.871 1.261 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.465 -4.883 0.767 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.759 -4.129 -0.282 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -2.882 -6.330 0.125 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.463 -5.650 -1.466 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.365 -7.406 -1.195 1.00 0.00 H new ATOM 480 N ARG A 36 -1.097 -7.638 -3.157 1.00 0.00 N ATOM 481 CA ARG A 36 -1.492 -8.806 -3.934 1.00 0.00 C ATOM 482 C ARG A 36 -0.325 -9.320 -4.772 1.00 0.00 C ATOM 483 O ARG A 36 0.255 -10.365 -4.473 1.00 0.00 O ATOM 484 CB ARG A 36 -2.674 -8.465 -4.843 1.00 0.00 C ATOM 485 CG ARG A 36 -3.380 -9.686 -5.408 1.00 0.00 C ATOM 486 CD ARG A 36 -4.809 -9.789 -4.898 1.00 0.00 C ATOM 487 NE ARG A 36 -5.430 -11.060 -5.264 1.00 0.00 N ATOM 488 CZ ARG A 36 -5.258 -12.186 -4.581 1.00 0.00 C ATOM 489 NH1 ARG A 36 -4.488 -12.199 -3.502 1.00 0.00 N ATOM 490 NH2 ARG A 36 -5.857 -13.302 -4.976 1.00 0.00 N ATOM 0 H ARG A 36 -1.615 -6.788 -3.381 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.792 -9.590 -3.238 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.393 -7.868 -4.282 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.320 -7.846 -5.668 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.384 -9.634 -6.497 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.829 -10.586 -5.134 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.816 -9.681 -3.813 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.399 -8.967 -5.304 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.029 -11.084 -6.090 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.026 -11.343 -3.195 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.357 -13.065 -2.979 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.451 -13.296 -5.805 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.724 -14.166 -4.450 1.00 0.00 H new ATOM 504 N CYS A 37 0.014 -8.581 -5.823 1.00 0.00 N ATOM 505 CA CYS A 37 1.111 -8.961 -6.705 1.00 0.00 C ATOM 506 C CYS A 37 2.412 -8.287 -6.278 1.00 0.00 C ATOM 507 O CYS A 37 3.450 -8.936 -6.161 1.00 0.00 O ATOM 508 CB CYS A 37 0.782 -8.589 -8.152 1.00 0.00 C ATOM 509 SG CYS A 37 0.549 -6.803 -8.425 1.00 0.00 S ATOM 0 H CYS A 37 -0.456 -7.714 -6.085 1.00 0.00 H new ATOM 0 HA CYS A 37 1.242 -10.041 -6.635 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.585 -8.943 -8.799 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -0.125 -9.113 -8.454 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.212 -6.317 -7.490 1.00 0.00 H new ATOM 514 N GLY A 38 2.346 -6.980 -6.046 1.00 0.00 N ATOM 515 CA GLY A 38 3.524 -6.239 -5.634 1.00 0.00 C ATOM 516 C GLY A 38 4.194 -5.525 -6.791 1.00 0.00 C ATOM 517 O GLY A 38 5.414 -5.362 -6.805 1.00 0.00 O ATOM 0 H GLY A 38 1.498 -6.421 -6.136 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.243 -5.509 -4.874 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.236 -6.923 -5.172 1.00 0.00 H new ATOM 521 N GLN A 39 3.395 -5.101 -7.765 1.00 0.00 N ATOM 522 CA GLN A 39 3.919 -4.403 -8.933 1.00 0.00 C ATOM 523 C GLN A 39 3.832 -2.892 -8.749 1.00 0.00 C ATOM 524 O GLN A 39 2.771 -2.356 -8.427 1.00 0.00 O ATOM 525 CB GLN A 39 3.153 -4.821 -10.189 1.00 0.00 C ATOM 526 CG GLN A 39 3.571 -6.176 -10.735 1.00 0.00 C ATOM 527 CD GLN A 39 4.746 -6.084 -11.689 1.00 0.00 C ATOM 528 OE1 GLN A 39 4.571 -5.877 -12.890 1.00 0.00 O ATOM 529 NE2 GLN A 39 5.953 -6.238 -11.157 1.00 0.00 N ATOM 0 H GLN A 39 2.383 -5.229 -7.768 1.00 0.00 H new ATOM 0 HA GLN A 39 4.968 -4.676 -9.048 1.00 0.00 H new ATOM 0 HB2 GLN A 39 2.087 -4.843 -9.963 1.00 0.00 H new ATOM 0 HB3 GLN A 39 3.300 -4.066 -10.962 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.832 -6.833 -9.905 1.00 0.00 H new ATOM 0 HG3 GLN A 39 2.725 -6.633 -11.249 1.00 0.00 H new ATOM 0 HE21 GLN A 39 6.051 -6.408 -10.156 1.00 0.00 H new ATOM 0 HE22 GLN A 39 6.782 -6.186 -11.749 1.00 0.00 H new ATOM 538 N MET A 40 4.954 -2.210 -8.954 1.00 0.00 N ATOM 539 CA MET A 40 5.003 -0.759 -8.811 1.00 0.00 C ATOM 540 C MET A 40 3.894 -0.095 -9.620 1.00 0.00 C ATOM 541 O MET A 40 3.143 -0.765 -10.329 1.00 0.00 O ATOM 542 CB MET A 40 6.366 -0.227 -9.259 1.00 0.00 C ATOM 543 CG MET A 40 7.458 -0.397 -8.215 1.00 0.00 C ATOM 544 SD MET A 40 9.045 -0.855 -8.939 1.00 0.00 S ATOM 545 CE MET A 40 9.976 -1.281 -7.469 1.00 0.00 C ATOM 0 H MET A 40 5.841 -2.638 -9.219 1.00 0.00 H new ATOM 0 HA MET A 40 4.855 -0.517 -7.759 1.00 0.00 H new ATOM 0 HB2 MET A 40 6.665 -0.741 -10.173 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.271 0.831 -9.505 1.00 0.00 H new ATOM 0 HG2 MET A 40 7.572 0.533 -7.659 1.00 0.00 H new ATOM 0 HG3 MET A 40 7.155 -1.161 -7.499 1.00 0.00 H new ATOM 0 HE1 MET A 40 10.980 -0.863 -7.541 1.00 0.00 H new ATOM 0 HE2 MET A 40 9.475 -0.874 -6.591 1.00 0.00 H new ATOM 0 HE3 MET A 40 10.040 -2.366 -7.380 1.00 0.00 H new ATOM 555 N PHE A 41 3.796 1.225 -9.509 1.00 0.00 N ATOM 556 CA PHE A 41 2.777 1.980 -10.229 1.00 0.00 C ATOM 557 C PHE A 41 3.382 3.212 -10.895 1.00 0.00 C ATOM 558 O PHE A 41 4.582 3.261 -11.162 1.00 0.00 O ATOM 559 CB PHE A 41 1.654 2.400 -9.278 1.00 0.00 C ATOM 560 CG PHE A 41 1.253 1.322 -8.312 1.00 0.00 C ATOM 561 CD1 PHE A 41 2.130 0.892 -7.329 1.00 0.00 C ATOM 562 CD2 PHE A 41 -0.001 0.738 -8.387 1.00 0.00 C ATOM 563 CE1 PHE A 41 1.764 -0.099 -6.438 1.00 0.00 C ATOM 564 CE2 PHE A 41 -0.373 -0.254 -7.498 1.00 0.00 C ATOM 565 CZ PHE A 41 0.511 -0.674 -6.524 1.00 0.00 C ATOM 0 H PHE A 41 4.410 1.795 -8.927 1.00 0.00 H new ATOM 0 HA PHE A 41 2.364 1.335 -11.005 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.973 3.279 -8.718 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.783 2.694 -9.864 1.00 0.00 H new ATOM 0 HD1 PHE A 41 3.112 1.337 -7.258 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -0.696 1.061 -9.148 1.00 0.00 H new ATOM 0 HE1 PHE A 41 2.457 -0.423 -5.676 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -1.354 -0.700 -7.566 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.223 -1.451 -5.831 1.00 0.00 H new ATOM 575 N ALA A 42 2.541 4.206 -11.162 1.00 0.00 N ATOM 576 CA ALA A 42 2.991 5.439 -11.795 1.00 0.00 C ATOM 577 C ALA A 42 2.489 6.662 -11.035 1.00 0.00 C ATOM 578 O ALA A 42 2.108 6.566 -9.869 1.00 0.00 O ATOM 579 CB ALA A 42 2.529 5.488 -13.243 1.00 0.00 C ATOM 0 H ALA A 42 1.544 4.181 -10.949 1.00 0.00 H new ATOM 0 HA ALA A 42 4.081 5.453 -11.773 1.00 0.00 H new ATOM 0 HB1 ALA A 42 2.872 6.414 -13.703 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.943 4.638 -13.786 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.440 5.447 -13.279 1.00 0.00 H new ATOM 585 N GLU A 43 2.492 7.811 -11.704 1.00 0.00 N ATOM 586 CA GLU A 43 2.037 9.053 -11.089 1.00 0.00 C ATOM 587 C GLU A 43 0.641 9.424 -11.581 1.00 0.00 C ATOM 588 O GLU A 43 0.405 10.548 -12.022 1.00 0.00 O ATOM 589 CB GLU A 43 3.016 10.188 -11.396 1.00 0.00 C ATOM 590 CG GLU A 43 3.075 10.560 -12.868 1.00 0.00 C ATOM 591 CD GLU A 43 3.065 12.060 -13.092 1.00 0.00 C ATOM 592 OE1 GLU A 43 2.547 12.786 -12.217 1.00 0.00 O ATOM 593 OE2 GLU A 43 3.574 12.508 -14.140 1.00 0.00 O ATOM 0 H GLU A 43 2.804 7.908 -12.670 1.00 0.00 H new ATOM 0 HA GLU A 43 1.995 8.901 -10.011 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.732 11.068 -10.819 1.00 0.00 H new ATOM 0 HB3 GLU A 43 4.012 9.897 -11.063 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.977 10.137 -13.310 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.226 10.113 -13.386 1.00 0.00 H new ATOM 600 N GLY A 44 -0.281 8.469 -11.502 1.00 0.00 N ATOM 601 CA GLY A 44 -1.642 8.714 -11.942 1.00 0.00 C ATOM 602 C GLY A 44 -2.526 7.491 -11.800 1.00 0.00 C ATOM 603 O GLY A 44 -3.714 7.609 -11.499 1.00 0.00 O ATOM 0 H GLY A 44 -0.110 7.530 -11.141 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -2.066 9.534 -11.363 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.632 9.032 -12.984 1.00 0.00 H new ATOM 607 N GLU A 45 -1.947 6.315 -12.018 1.00 0.00 N ATOM 608 CA GLU A 45 -2.692 5.066 -11.915 1.00 0.00 C ATOM 609 C GLU A 45 -3.710 5.133 -10.780 1.00 0.00 C ATOM 610 O GLU A 45 -3.461 5.750 -9.745 1.00 0.00 O ATOM 611 CB GLU A 45 -1.736 3.893 -11.689 1.00 0.00 C ATOM 612 CG GLU A 45 -1.051 3.413 -12.957 1.00 0.00 C ATOM 613 CD GLU A 45 -1.999 3.337 -14.139 1.00 0.00 C ATOM 614 OE1 GLU A 45 -2.145 4.353 -14.850 1.00 0.00 O ATOM 615 OE2 GLU A 45 -2.594 2.260 -14.353 1.00 0.00 O ATOM 0 H GLU A 45 -0.964 6.201 -12.267 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.227 4.913 -12.852 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.976 4.189 -10.965 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.290 3.064 -11.249 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -0.228 4.086 -13.198 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.616 2.429 -12.781 1.00 0.00 H new ATOM 622 N GLU A 46 -4.858 4.492 -10.983 1.00 0.00 N ATOM 623 CA GLU A 46 -5.913 4.480 -9.977 1.00 0.00 C ATOM 624 C GLU A 46 -5.931 3.154 -9.223 1.00 0.00 C ATOM 625 O GLU A 46 -6.210 2.104 -9.801 1.00 0.00 O ATOM 626 CB GLU A 46 -7.275 4.726 -10.632 1.00 0.00 C ATOM 627 CG GLU A 46 -7.508 6.175 -11.026 1.00 0.00 C ATOM 628 CD GLU A 46 -8.784 6.364 -11.823 1.00 0.00 C ATOM 629 OE1 GLU A 46 -9.849 6.561 -11.202 1.00 0.00 O ATOM 630 OE2 GLU A 46 -8.717 6.316 -13.069 1.00 0.00 O ATOM 0 H GLU A 46 -5.080 3.975 -11.834 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.710 5.280 -9.265 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.361 4.099 -11.519 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.061 4.414 -9.944 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.551 6.790 -10.127 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.661 6.529 -11.614 1.00 0.00 H new ATOM 637 N MET A 47 -5.631 3.211 -7.930 1.00 0.00 N ATOM 638 CA MET A 47 -5.613 2.015 -7.096 1.00 0.00 C ATOM 639 C MET A 47 -6.560 2.165 -5.909 1.00 0.00 C ATOM 640 O MET A 47 -6.581 3.204 -5.248 1.00 0.00 O ATOM 641 CB MET A 47 -4.194 1.735 -6.599 1.00 0.00 C ATOM 642 CG MET A 47 -3.555 2.916 -5.887 1.00 0.00 C ATOM 643 SD MET A 47 -1.758 2.790 -5.806 1.00 0.00 S ATOM 644 CE MET A 47 -1.301 3.444 -7.409 1.00 0.00 C ATOM 0 H MET A 47 -5.397 4.073 -7.437 1.00 0.00 H new ATOM 0 HA MET A 47 -5.950 1.175 -7.703 1.00 0.00 H new ATOM 0 HB2 MET A 47 -4.217 0.882 -5.921 1.00 0.00 H new ATOM 0 HB3 MET A 47 -3.570 1.452 -7.447 1.00 0.00 H new ATOM 0 HG2 MET A 47 -3.828 3.837 -6.403 1.00 0.00 H new ATOM 0 HG3 MET A 47 -3.956 2.986 -4.876 1.00 0.00 H new ATOM 0 HE1 MET A 47 -0.215 3.515 -7.477 1.00 0.00 H new ATOM 0 HE2 MET A 47 -1.671 2.781 -8.191 1.00 0.00 H new ATOM 0 HE3 MET A 47 -1.738 4.435 -7.536 1.00 0.00 H new ATOM 654 N TYR A 48 -7.340 1.123 -5.645 1.00 0.00 N ATOM 655 CA TYR A 48 -8.291 1.141 -4.540 1.00 0.00 C ATOM 656 C TYR A 48 -7.573 0.994 -3.202 1.00 0.00 C ATOM 657 O TYR A 48 -6.683 0.156 -3.050 1.00 0.00 O ATOM 658 CB TYR A 48 -9.319 0.021 -4.705 1.00 0.00 C ATOM 659 CG TYR A 48 -10.109 0.109 -5.992 1.00 0.00 C ATOM 660 CD1 TYR A 48 -11.023 1.134 -6.200 1.00 0.00 C ATOM 661 CD2 TYR A 48 -9.939 -0.832 -7.000 1.00 0.00 C ATOM 662 CE1 TYR A 48 -11.747 1.218 -7.373 1.00 0.00 C ATOM 663 CE2 TYR A 48 -10.658 -0.755 -8.177 1.00 0.00 C ATOM 664 CZ TYR A 48 -11.561 0.271 -8.359 1.00 0.00 C ATOM 665 OH TYR A 48 -12.279 0.352 -9.530 1.00 0.00 O ATOM 0 H TYR A 48 -7.333 0.255 -6.181 1.00 0.00 H new ATOM 0 HA TYR A 48 -8.806 2.102 -4.553 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -8.806 -0.940 -4.668 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -10.010 0.046 -3.862 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -11.170 1.878 -5.431 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -9.233 -1.637 -6.861 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -12.455 2.021 -7.518 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -10.514 -1.495 -8.951 1.00 0.00 H new ATOM 0 HH TYR A 48 -12.029 -0.390 -10.119 1.00 0.00 H new ATOM 675 N LEU A 49 -7.966 1.814 -2.234 1.00 0.00 N ATOM 676 CA LEU A 49 -7.362 1.776 -0.906 1.00 0.00 C ATOM 677 C LEU A 49 -8.194 0.925 0.047 1.00 0.00 C ATOM 678 O LEU A 49 -9.417 1.057 0.104 1.00 0.00 O ATOM 679 CB LEU A 49 -7.218 3.194 -0.349 1.00 0.00 C ATOM 680 CG LEU A 49 -5.838 3.835 -0.495 1.00 0.00 C ATOM 681 CD1 LEU A 49 -4.794 3.033 0.265 1.00 0.00 C ATOM 682 CD2 LEU A 49 -5.457 3.954 -1.963 1.00 0.00 C ATOM 0 H LEU A 49 -8.700 2.514 -2.343 1.00 0.00 H new ATOM 0 HA LEU A 49 -6.374 1.325 -0.996 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -7.948 3.834 -0.845 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -7.478 3.175 0.709 1.00 0.00 H new ATOM 0 HG LEU A 49 -5.878 4.837 -0.069 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -3.818 3.504 0.149 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -5.059 3.001 1.322 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -4.756 2.018 -0.131 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.472 4.413 -2.047 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -5.436 2.962 -2.415 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -6.190 4.573 -2.480 1.00 0.00 H new ATOM 694 N GLN A 50 -7.523 0.055 0.794 1.00 0.00 N ATOM 695 CA GLN A 50 -8.202 -0.817 1.747 1.00 0.00 C ATOM 696 C GLN A 50 -7.270 -1.205 2.889 1.00 0.00 C ATOM 697 O GLN A 50 -6.180 -1.729 2.663 1.00 0.00 O ATOM 698 CB GLN A 50 -8.717 -2.073 1.043 1.00 0.00 C ATOM 699 CG GLN A 50 -10.193 -2.008 0.684 1.00 0.00 C ATOM 700 CD GLN A 50 -10.543 -2.879 -0.506 1.00 0.00 C ATOM 701 OE1 GLN A 50 -10.000 -2.706 -1.598 1.00 0.00 O ATOM 702 NE2 GLN A 50 -11.455 -3.822 -0.302 1.00 0.00 N ATOM 0 H GLN A 50 -6.511 -0.066 0.759 1.00 0.00 H new ATOM 0 HA GLN A 50 -9.048 -0.270 2.163 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.137 -2.233 0.134 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.546 -2.936 1.686 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -10.786 -2.319 1.544 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -10.465 -0.975 0.466 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -11.879 -3.930 0.619 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -11.731 -4.438 -1.066 1.00 0.00 H new ATOM 711 N GLY A 51 -7.706 -0.944 4.118 1.00 0.00 N ATOM 712 CA GLY A 51 -6.898 -1.273 5.277 1.00 0.00 C ATOM 713 C GLY A 51 -5.512 -0.662 5.210 1.00 0.00 C ATOM 714 O GLY A 51 -4.534 -1.277 5.636 1.00 0.00 O ATOM 0 H GLY A 51 -8.604 -0.511 4.331 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -7.402 -0.924 6.178 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -6.811 -2.356 5.359 1.00 0.00 H new ATOM 718 N SER A 52 -5.427 0.551 4.673 1.00 0.00 N ATOM 719 CA SER A 52 -4.149 1.242 4.546 1.00 0.00 C ATOM 720 C SER A 52 -3.207 0.479 3.620 1.00 0.00 C ATOM 721 O SER A 52 -1.986 0.580 3.738 1.00 0.00 O ATOM 722 CB SER A 52 -3.501 1.417 5.921 1.00 0.00 C ATOM 723 OG SER A 52 -2.505 2.424 5.891 1.00 0.00 O ATOM 0 H SER A 52 -6.227 1.075 4.319 1.00 0.00 H new ATOM 0 HA SER A 52 -4.337 2.225 4.113 1.00 0.00 H new ATOM 0 HB2 SER A 52 -4.263 1.677 6.655 1.00 0.00 H new ATOM 0 HB3 SER A 52 -3.059 0.473 6.241 1.00 0.00 H new ATOM 0 HG SER A 52 -1.885 2.249 5.152 1.00 0.00 H new ATOM 729 N SER A 53 -3.785 -0.286 2.699 1.00 0.00 N ATOM 730 CA SER A 53 -2.998 -1.071 1.755 1.00 0.00 C ATOM 731 C SER A 53 -3.387 -0.741 0.317 1.00 0.00 C ATOM 732 O SER A 53 -4.504 -0.295 0.052 1.00 0.00 O ATOM 733 CB SER A 53 -3.190 -2.566 2.017 1.00 0.00 C ATOM 734 OG SER A 53 -3.105 -2.856 3.401 1.00 0.00 O ATOM 0 H SER A 53 -4.795 -0.379 2.587 1.00 0.00 H new ATOM 0 HA SER A 53 -1.948 -0.817 1.896 1.00 0.00 H new ATOM 0 HB2 SER A 53 -4.160 -2.884 1.635 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.433 -3.133 1.476 1.00 0.00 H new ATOM 0 HG SER A 53 -3.910 -2.528 3.854 1.00 0.00 H new ATOM 740 N ILE A 54 -2.459 -0.963 -0.607 1.00 0.00 N ATOM 741 CA ILE A 54 -2.704 -0.691 -2.017 1.00 0.00 C ATOM 742 C ILE A 54 -3.215 -1.935 -2.737 1.00 0.00 C ATOM 743 O ILE A 54 -2.551 -2.971 -2.752 1.00 0.00 O ATOM 744 CB ILE A 54 -1.431 -0.189 -2.724 1.00 0.00 C ATOM 745 CG1 ILE A 54 -0.978 1.142 -2.121 1.00 0.00 C ATOM 746 CG2 ILE A 54 -1.677 -0.043 -4.218 1.00 0.00 C ATOM 747 CD1 ILE A 54 0.429 1.535 -2.511 1.00 0.00 C ATOM 0 H ILE A 54 -1.530 -1.331 -0.404 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.465 0.089 -2.060 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.638 -0.922 -2.576 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.666 1.927 -2.436 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.041 1.079 -1.035 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -0.768 0.313 -4.703 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.958 -1.009 -4.637 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.482 0.673 -4.386 1.00 0.00 H new ATOM 0 HD11 ILE A 54 0.682 2.488 -2.047 1.00 0.00 H new ATOM 0 HD12 ILE A 54 1.128 0.770 -2.172 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.493 1.630 -3.595 1.00 0.00 H new ATOM 759 N TRP A 55 -4.396 -1.824 -3.333 1.00 0.00 N ATOM 760 CA TRP A 55 -4.995 -2.939 -4.056 1.00 0.00 C ATOM 761 C TRP A 55 -5.295 -2.553 -5.500 1.00 0.00 C ATOM 762 O TRP A 55 -6.194 -1.755 -5.766 1.00 0.00 O ATOM 763 CB TRP A 55 -6.278 -3.395 -3.360 1.00 0.00 C ATOM 764 CG TRP A 55 -6.062 -3.833 -1.943 1.00 0.00 C ATOM 765 CD1 TRP A 55 -6.162 -3.059 -0.822 1.00 0.00 C ATOM 766 CD2 TRP A 55 -5.707 -5.146 -1.496 1.00 0.00 C ATOM 767 NE1 TRP A 55 -5.890 -3.813 0.295 1.00 0.00 N ATOM 768 CE2 TRP A 55 -5.610 -5.096 -0.092 1.00 0.00 C ATOM 769 CE3 TRP A 55 -5.465 -6.360 -2.145 1.00 0.00 C ATOM 770 CZ2 TRP A 55 -5.279 -6.213 0.671 1.00 0.00 C ATOM 771 CZ3 TRP A 55 -5.136 -7.467 -1.387 1.00 0.00 C ATOM 772 CH2 TRP A 55 -5.047 -7.388 0.009 1.00 0.00 C ATOM 0 H TRP A 55 -4.958 -0.973 -3.330 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.281 -3.762 -4.061 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -7.000 -2.579 -3.374 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -6.716 -4.218 -3.924 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -6.417 -2.010 -0.814 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -5.896 -3.472 1.256 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -5.534 -6.431 -3.220 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -5.208 -6.154 1.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.944 -8.409 -1.879 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.790 -8.272 0.574 1.00 0.00 H new ATOM 783 N HIS A 56 -4.537 -3.125 -6.431 1.00 0.00 N ATOM 784 CA HIS A 56 -4.723 -2.841 -7.849 1.00 0.00 C ATOM 785 C HIS A 56 -6.193 -2.969 -8.241 1.00 0.00 C ATOM 786 O HIS A 56 -6.998 -3.575 -7.534 1.00 0.00 O ATOM 787 CB HIS A 56 -3.873 -3.787 -8.697 1.00 0.00 C ATOM 788 CG HIS A 56 -2.490 -3.277 -8.961 1.00 0.00 C ATOM 789 ND1 HIS A 56 -1.362 -4.058 -8.829 1.00 0.00 N ATOM 790 CD2 HIS A 56 -2.057 -2.056 -9.352 1.00 0.00 C ATOM 791 CE1 HIS A 56 -0.294 -3.339 -9.127 1.00 0.00 C ATOM 792 NE2 HIS A 56 -0.689 -2.120 -9.447 1.00 0.00 N ATOM 0 H HIS A 56 -3.789 -3.788 -6.228 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.404 -1.815 -8.033 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -3.806 -4.751 -8.193 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -4.376 -3.959 -9.649 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.353 -5.038 -8.546 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -2.673 -1.192 -9.552 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.728 -3.689 -9.112 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -0.077 -1.351 -9.720 1.00 0.00 H new ATOM 800 N PRO A 57 -6.552 -2.384 -9.393 1.00 0.00 N ATOM 801 CA PRO A 57 -7.925 -2.419 -9.904 1.00 0.00 C ATOM 802 C PRO A 57 -8.335 -3.812 -10.370 1.00 0.00 C ATOM 803 O PRO A 57 -9.509 -4.176 -10.310 1.00 0.00 O ATOM 804 CB PRO A 57 -7.888 -1.450 -11.088 1.00 0.00 C ATOM 805 CG PRO A 57 -6.465 -1.447 -11.531 1.00 0.00 C ATOM 806 CD PRO A 57 -5.644 -1.645 -10.287 1.00 0.00 C ATOM 0 HA PRO A 57 -8.652 -2.150 -9.137 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -8.551 -1.778 -11.889 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -8.213 -0.452 -10.793 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.279 -2.243 -12.252 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -6.211 -0.507 -12.021 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -4.734 -2.209 -10.492 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.338 -0.694 -9.852 1.00 0.00 H new ATOM 814 N ALA A 58 -7.360 -4.588 -10.832 1.00 0.00 N ATOM 815 CA ALA A 58 -7.620 -5.942 -11.304 1.00 0.00 C ATOM 816 C ALA A 58 -7.421 -6.961 -10.187 1.00 0.00 C ATOM 817 O ALA A 58 -8.162 -7.939 -10.087 1.00 0.00 O ATOM 818 CB ALA A 58 -6.720 -6.270 -12.487 1.00 0.00 C ATOM 0 H ALA A 58 -6.383 -4.302 -10.889 1.00 0.00 H new ATOM 0 HA ALA A 58 -8.660 -5.995 -11.627 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -6.925 -7.284 -12.830 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -6.914 -5.567 -13.297 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -5.676 -6.194 -12.182 1.00 0.00 H new ATOM 824 N CYS A 59 -6.416 -6.726 -9.350 1.00 0.00 N ATOM 825 CA CYS A 59 -6.119 -7.624 -8.241 1.00 0.00 C ATOM 826 C CYS A 59 -7.228 -7.580 -7.194 1.00 0.00 C ATOM 827 O CYS A 59 -7.716 -8.619 -6.748 1.00 0.00 O ATOM 828 CB CYS A 59 -4.782 -7.249 -7.599 1.00 0.00 C ATOM 829 SG CYS A 59 -3.376 -7.244 -8.757 1.00 0.00 S ATOM 0 H CYS A 59 -5.794 -5.921 -9.419 1.00 0.00 H new ATOM 0 HA CYS A 59 -6.054 -8.639 -8.634 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.872 -6.260 -7.149 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.570 -7.949 -6.791 1.00 0.00 H new ATOM 0 HG CYS A 59 -2.264 -7.337 -8.090 1.00 0.00 H new ATOM 834 N ARG A 60 -7.622 -6.372 -6.807 1.00 0.00 N ATOM 835 CA ARG A 60 -8.673 -6.193 -5.812 1.00 0.00 C ATOM 836 C ARG A 60 -9.835 -7.146 -6.071 1.00 0.00 C ATOM 837 O ARG A 60 -10.427 -7.686 -5.137 1.00 0.00 O ATOM 838 CB ARG A 60 -9.174 -4.747 -5.823 1.00 0.00 C ATOM 839 CG ARG A 60 -10.136 -4.444 -6.959 1.00 0.00 C ATOM 840 CD ARG A 60 -11.574 -4.748 -6.567 1.00 0.00 C ATOM 841 NE ARG A 60 -12.528 -3.923 -7.303 1.00 0.00 N ATOM 842 CZ ARG A 60 -13.832 -4.171 -7.349 1.00 0.00 C ATOM 843 NH1 ARG A 60 -14.335 -5.215 -6.704 1.00 0.00 N ATOM 844 NH2 ARG A 60 -14.637 -3.374 -8.040 1.00 0.00 N ATOM 0 H ARG A 60 -7.230 -5.502 -7.167 1.00 0.00 H new ATOM 0 HA ARG A 60 -8.253 -6.418 -4.832 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -9.667 -4.535 -4.874 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -8.318 -4.076 -5.894 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -10.049 -3.395 -7.241 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -9.864 -5.033 -7.835 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -11.786 -5.801 -6.754 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -11.701 -4.582 -5.497 1.00 0.00 H new ATOM 0 HE ARG A 60 -12.173 -3.112 -7.810 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -13.720 -5.830 -6.171 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -15.337 -5.403 -6.741 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -14.255 -2.569 -8.537 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -15.638 -3.566 -8.074 1.00 0.00 H new ATOM 858 N GLN A 61 -10.156 -7.348 -7.345 1.00 0.00 N ATOM 859 CA GLN A 61 -11.248 -8.236 -7.726 1.00 0.00 C ATOM 860 C GLN A 61 -11.004 -9.651 -7.214 1.00 0.00 C ATOM 861 O GLN A 61 -11.869 -10.248 -6.574 1.00 0.00 O ATOM 862 CB GLN A 61 -11.413 -8.252 -9.247 1.00 0.00 C ATOM 863 CG GLN A 61 -12.182 -7.058 -9.789 1.00 0.00 C ATOM 864 CD GLN A 61 -13.410 -7.466 -10.580 1.00 0.00 C ATOM 865 OE1 GLN A 61 -13.572 -8.632 -10.940 1.00 0.00 O ATOM 866 NE2 GLN A 61 -14.284 -6.504 -10.854 1.00 0.00 N ATOM 0 H GLN A 61 -9.676 -6.909 -8.130 1.00 0.00 H new ATOM 0 HA GLN A 61 -12.164 -7.859 -7.272 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -10.427 -8.279 -9.711 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -11.928 -9.168 -9.539 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -12.484 -6.418 -8.960 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -11.525 -6.466 -10.425 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -14.110 -5.551 -10.536 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -15.130 -6.719 -11.383 1.00 0.00 H new ATOM 875 N ALA A 62 -9.819 -10.182 -7.501 1.00 0.00 N ATOM 876 CA ALA A 62 -9.460 -11.527 -7.067 1.00 0.00 C ATOM 877 C ALA A 62 -9.292 -11.589 -5.553 1.00 0.00 C ATOM 878 O ALA A 62 -9.546 -12.621 -4.933 1.00 0.00 O ATOM 879 CB ALA A 62 -8.185 -11.982 -7.761 1.00 0.00 C ATOM 0 H ALA A 62 -9.092 -9.702 -8.032 1.00 0.00 H new ATOM 0 HA ALA A 62 -10.271 -12.200 -7.343 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -7.928 -12.988 -7.428 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.339 -11.986 -8.840 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -7.372 -11.299 -7.513 1.00 0.00 H new ATOM 885 N ALA A 63 -8.863 -10.478 -4.964 1.00 0.00 N ATOM 886 CA ALA A 63 -8.662 -10.406 -3.522 1.00 0.00 C ATOM 887 C ALA A 63 -9.940 -9.972 -2.811 1.00 0.00 C ATOM 888 O ALA A 63 -9.902 -9.151 -1.894 1.00 0.00 O ATOM 889 CB ALA A 63 -7.523 -9.453 -3.194 1.00 0.00 C ATOM 0 H ALA A 63 -8.648 -9.615 -5.463 1.00 0.00 H new ATOM 0 HA ALA A 63 -8.400 -11.402 -3.166 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -7.385 -9.410 -2.114 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -6.605 -9.808 -3.663 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -7.762 -8.458 -3.570 1.00 0.00 H new ATOM 895 N ARG A 64 -11.068 -10.527 -3.240 1.00 0.00 N ATOM 896 CA ARG A 64 -12.357 -10.195 -2.645 1.00 0.00 C ATOM 897 C ARG A 64 -12.938 -11.394 -1.902 1.00 0.00 C ATOM 898 O ARG A 64 -13.362 -11.280 -0.751 1.00 0.00 O ATOM 899 CB ARG A 64 -13.336 -9.727 -3.724 1.00 0.00 C ATOM 900 CG ARG A 64 -13.366 -8.218 -3.906 1.00 0.00 C ATOM 901 CD ARG A 64 -14.775 -7.667 -3.748 1.00 0.00 C ATOM 902 NE ARG A 64 -14.771 -6.255 -3.374 1.00 0.00 N ATOM 903 CZ ARG A 64 -15.831 -5.463 -3.484 1.00 0.00 C ATOM 904 NH1 ARG A 64 -16.975 -5.941 -3.955 1.00 0.00 N ATOM 905 NH2 ARG A 64 -15.750 -4.189 -3.122 1.00 0.00 N ATOM 0 H ARG A 64 -11.116 -11.209 -3.997 1.00 0.00 H new ATOM 0 HA ARG A 64 -12.201 -9.387 -1.930 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -13.069 -10.194 -4.672 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -14.337 -10.074 -3.469 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -12.706 -7.749 -3.176 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -12.982 -7.962 -4.893 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -15.321 -7.793 -4.683 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -15.306 -8.242 -2.989 1.00 0.00 H new ATOM 0 HE ARG A 64 -13.907 -5.856 -3.008 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -17.042 -6.920 -4.234 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -17.787 -5.330 -4.038 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -14.873 -3.817 -2.759 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -16.565 -3.582 -3.207 1.00 0.00 H new