USER MOD reduce.3.24.130724 H: found=0, std=0, add=413, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 414 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 Single : A 8 SER OG : rot 61:sc= 0.654 USER MOD Single : A 12 TYR OH : rot 180:sc= -0.118 USER MOD Single : A 13 GLN :FLIP amide:sc= -4.19! C(o=-5.9!,f=-4.2!) USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.111 X(o=-0.11,f=-0.29) USER MOD Single : A 37 HIS : no HE2:sc= -2.54 K(o=-2.5,f=-3.9!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 123:sc= 0.0735 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 107:sc= 0.0182 USER MOD Single : A 57 GLN : amide:sc= -3.21! C(o=-3.2!,f=-4.6!) USER MOD Single : A 60 THR OG1 : rot 55:sc= -8.92! USER MOD Single : A 61 THR OG1 : rot 180:sc= 0.0879 USER MOD Single : A 65 TYR OH : rot 49:sc= 0.304 USER MOD ----------------------------------------------------------------- ATOM 67 N ASP A 6 -11.373 -5.657 -1.999 1.00 0.00 N ATOM 68 CA ASP A 6 -9.997 -5.177 -2.109 1.00 0.00 C ATOM 69 C ASP A 6 -9.926 -3.677 -1.845 1.00 0.00 C ATOM 70 O ASP A 6 -10.797 -2.919 -2.272 1.00 0.00 O ATOM 71 CB ASP A 6 -9.435 -5.489 -3.497 1.00 0.00 C ATOM 72 CG ASP A 6 -10.279 -4.898 -4.610 1.00 0.00 C ATOM 73 OD1 ASP A 6 -11.457 -4.573 -4.353 1.00 0.00 O ATOM 74 OD2 ASP A 6 -9.761 -4.761 -5.738 1.00 0.00 O ATOM 0 HA ASP A 6 -9.396 -5.691 -1.359 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -8.419 -5.101 -3.570 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -9.373 -6.570 -3.626 1.00 0.00 H new ATOM 79 N GLU A 7 -8.886 -3.255 -1.133 1.00 0.00 N ATOM 80 CA GLU A 7 -8.710 -1.833 -0.809 1.00 0.00 C ATOM 81 C GLU A 7 -7.253 -1.513 -0.489 1.00 0.00 C ATOM 82 O GLU A 7 -6.495 -2.388 -0.068 1.00 0.00 O ATOM 83 CB GLU A 7 -9.596 -1.450 0.379 1.00 0.00 C ATOM 84 CG GLU A 7 -9.484 -2.406 1.555 1.00 0.00 C ATOM 85 CD GLU A 7 -10.729 -2.412 2.421 1.00 0.00 C ATOM 86 OE1 GLU A 7 -11.771 -2.921 1.958 1.00 0.00 O ATOM 87 OE2 GLU A 7 -10.661 -1.908 3.561 1.00 0.00 O ATOM 0 H GLU A 7 -8.155 -3.867 -0.769 1.00 0.00 H new ATOM 0 HA GLU A 7 -9.003 -1.252 -1.684 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -9.330 -0.446 0.711 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -10.634 -1.412 0.050 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -9.299 -3.414 1.183 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -8.624 -2.128 2.164 1.00 0.00 H new ATOM 94 N SER A 8 -6.861 -0.255 -0.697 1.00 0.00 N ATOM 95 CA SER A 8 -5.484 0.165 -0.433 1.00 0.00 C ATOM 96 C SER A 8 -5.396 1.150 0.731 1.00 0.00 C ATOM 97 O SER A 8 -6.374 1.811 1.086 1.00 0.00 O ATOM 98 CB SER A 8 -4.882 0.807 -1.685 1.00 0.00 C ATOM 99 OG SER A 8 -3.823 1.692 -1.355 1.00 0.00 O ATOM 0 H SER A 8 -7.471 0.485 -1.044 1.00 0.00 H new ATOM 0 HA SER A 8 -4.921 -0.728 -0.161 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.513 0.029 -2.353 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.657 1.350 -2.226 1.00 0.00 H new ATOM 0 HG SER A 8 -3.114 1.196 -0.895 1.00 0.00 H new ATOM 105 N PHE A 9 -4.199 1.253 1.302 1.00 0.00 N ATOM 106 CA PHE A 9 -3.936 2.163 2.404 1.00 0.00 C ATOM 107 C PHE A 9 -2.636 2.911 2.139 1.00 0.00 C ATOM 108 O PHE A 9 -1.631 2.310 1.742 1.00 0.00 O ATOM 109 CB PHE A 9 -3.848 1.411 3.740 1.00 0.00 C ATOM 110 CG PHE A 9 -4.370 0.001 3.686 1.00 0.00 C ATOM 111 CD1 PHE A 9 -3.698 -0.975 2.967 1.00 0.00 C ATOM 112 CD2 PHE A 9 -5.533 -0.346 4.355 1.00 0.00 C ATOM 113 CE1 PHE A 9 -4.177 -2.270 2.916 1.00 0.00 C ATOM 114 CE2 PHE A 9 -6.016 -1.639 4.307 1.00 0.00 C ATOM 115 CZ PHE A 9 -5.338 -2.603 3.587 1.00 0.00 C ATOM 0 H PHE A 9 -3.388 0.707 1.012 1.00 0.00 H new ATOM 0 HA PHE A 9 -4.762 2.870 2.475 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.808 1.390 4.065 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.406 1.965 4.494 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.790 -0.720 2.441 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.068 0.403 4.920 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.644 -3.021 2.352 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.924 -1.896 4.832 1.00 0.00 H new ATOM 0 HZ PHE A 9 -5.714 -3.615 3.549 1.00 0.00 H new ATOM 125 N LEU A 10 -2.664 4.219 2.347 1.00 0.00 N ATOM 126 CA LEU A 10 -1.486 5.049 2.127 1.00 0.00 C ATOM 127 C LEU A 10 -0.735 5.256 3.437 1.00 0.00 C ATOM 128 O LEU A 10 -1.266 5.832 4.387 1.00 0.00 O ATOM 129 CB LEU A 10 -1.889 6.394 1.521 1.00 0.00 C ATOM 130 CG LEU A 10 -1.104 6.795 0.271 1.00 0.00 C ATOM 131 CD1 LEU A 10 -1.999 7.542 -0.705 1.00 0.00 C ATOM 132 CD2 LEU A 10 0.103 7.641 0.649 1.00 0.00 C ATOM 0 H LEU A 10 -3.487 4.729 2.667 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.825 4.540 1.426 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.950 6.361 1.272 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.763 7.169 2.277 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.748 5.888 -0.218 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.423 7.819 -1.588 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.830 6.901 -1.000 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.387 8.442 -0.228 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.650 7.917 -0.252 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.231 8.543 1.162 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.756 7.069 1.309 1.00 0.00 H new ATOM 144 N CYS A 11 0.501 4.775 3.481 1.00 0.00 N ATOM 145 CA CYS A 11 1.329 4.897 4.678 1.00 0.00 C ATOM 146 C CYS A 11 2.347 6.020 4.519 1.00 0.00 C ATOM 147 O CYS A 11 2.943 6.185 3.455 1.00 0.00 O ATOM 148 CB CYS A 11 2.036 3.572 4.970 1.00 0.00 C ATOM 149 SG CYS A 11 0.897 2.193 5.325 1.00 0.00 S ATOM 0 H CYS A 11 0.954 4.296 2.702 1.00 0.00 H new ATOM 0 HA CYS A 11 0.682 5.141 5.520 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.658 3.307 4.115 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.704 3.707 5.820 1.00 0.00 H new ATOM 154 N TYR A 12 2.532 6.798 5.581 1.00 0.00 N ATOM 155 CA TYR A 12 3.470 7.919 5.550 1.00 0.00 C ATOM 156 C TYR A 12 4.508 7.807 6.661 1.00 0.00 C ATOM 157 O TYR A 12 4.205 7.364 7.771 1.00 0.00 O ATOM 158 CB TYR A 12 2.718 9.246 5.688 1.00 0.00 C ATOM 159 CG TYR A 12 1.330 9.233 5.085 1.00 0.00 C ATOM 160 CD1 TYR A 12 0.291 8.550 5.705 1.00 0.00 C ATOM 161 CD2 TYR A 12 1.060 9.902 3.898 1.00 0.00 C ATOM 162 CE1 TYR A 12 -0.979 8.536 5.158 1.00 0.00 C ATOM 163 CE2 TYR A 12 -0.207 9.893 3.346 1.00 0.00 C ATOM 164 CZ TYR A 12 -1.222 9.208 3.979 1.00 0.00 C ATOM 165 OH TYR A 12 -2.485 9.197 3.432 1.00 0.00 O ATOM 0 H TYR A 12 2.048 6.675 6.471 1.00 0.00 H new ATOM 0 HA TYR A 12 3.986 7.889 4.590 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.641 9.500 6.745 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.302 10.034 5.213 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.478 8.022 6.628 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.853 10.438 3.398 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.777 8.001 5.652 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.401 10.420 2.423 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.487 9.719 2.602 1.00 0.00 H new ATOM 175 N GLN A 13 5.732 8.231 6.353 1.00 0.00 N ATOM 176 CA GLN A 13 6.825 8.204 7.319 1.00 0.00 C ATOM 177 C GLN A 13 7.615 9.505 7.234 1.00 0.00 C ATOM 178 O GLN A 13 7.522 10.230 6.243 1.00 0.00 O ATOM 179 CB GLN A 13 7.761 7.008 7.077 1.00 0.00 C ATOM 180 CG GLN A 13 7.304 6.064 5.975 1.00 0.00 C ATOM 181 CD GLN A 13 6.053 5.295 6.345 1.00 0.00 C ATOM 182 OE1 GLN A 13 5.076 5.291 5.446 1.00 0.00 O flip ATOM 183 NE2 GLN A 13 5.965 4.710 7.425 1.00 0.00 N flip ATOM 0 H GLN A 13 5.991 8.599 5.438 1.00 0.00 H new ATOM 0 HA GLN A 13 6.395 8.097 8.315 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.753 7.384 6.828 1.00 0.00 H new ATOM 0 HB3 GLN A 13 7.857 6.444 8.005 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.118 6.636 5.066 1.00 0.00 H new ATOM 0 HG3 GLN A 13 8.105 5.360 5.750 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.741 4.740 8.086 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.116 4.195 7.659 1.00 0.00 H new ATOM 192 N PRO A 14 8.413 9.816 8.266 1.00 0.00 N ATOM 193 CA PRO A 14 9.222 11.036 8.299 1.00 0.00 C ATOM 194 C PRO A 14 10.084 11.211 7.050 1.00 0.00 C ATOM 195 O PRO A 14 10.640 12.285 6.823 1.00 0.00 O ATOM 196 CB PRO A 14 10.108 10.862 9.544 1.00 0.00 C ATOM 197 CG PRO A 14 9.953 9.435 9.955 1.00 0.00 C ATOM 198 CD PRO A 14 8.597 9.008 9.477 1.00 0.00 C ATOM 0 HA PRO A 14 8.593 11.926 8.332 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.149 11.094 9.319 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.797 11.535 10.343 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.734 8.816 9.514 1.00 0.00 H new ATOM 0 HG3 PRO A 14 10.035 9.330 11.037 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.562 7.940 9.261 1.00 0.00 H new ATOM 0 HD3 PRO A 14 7.824 9.209 10.219 1.00 0.00 H new ATOM 206 N ASP A 15 10.205 10.157 6.244 1.00 0.00 N ATOM 207 CA ASP A 15 11.018 10.230 5.030 1.00 0.00 C ATOM 208 C ASP A 15 10.651 9.125 4.039 1.00 0.00 C ATOM 209 O ASP A 15 11.513 8.637 3.309 1.00 0.00 O ATOM 210 CB ASP A 15 12.501 10.122 5.393 1.00 0.00 C ATOM 211 CG ASP A 15 13.310 11.297 4.880 1.00 0.00 C ATOM 212 OD1 ASP A 15 13.379 12.324 5.587 1.00 0.00 O ATOM 213 OD2 ASP A 15 13.874 11.190 3.770 1.00 0.00 O ATOM 0 H ASP A 15 9.758 9.255 6.405 1.00 0.00 H new ATOM 0 HA ASP A 15 10.821 11.190 4.553 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.603 10.060 6.476 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.907 9.198 4.981 1.00 0.00 H new ATOM 218 N GLN A 16 9.380 8.720 4.013 1.00 0.00 N ATOM 219 CA GLN A 16 8.956 7.659 3.093 1.00 0.00 C ATOM 220 C GLN A 16 7.455 7.691 2.823 1.00 0.00 C ATOM 221 O GLN A 16 6.671 8.195 3.627 1.00 0.00 O ATOM 222 CB GLN A 16 9.344 6.291 3.658 1.00 0.00 C ATOM 223 CG GLN A 16 10.650 5.752 3.100 1.00 0.00 C ATOM 224 CD GLN A 16 10.945 4.340 3.568 1.00 0.00 C ATOM 225 OE1 GLN A 16 10.042 3.513 3.691 1.00 0.00 O ATOM 226 NE2 GLN A 16 12.216 4.058 3.831 1.00 0.00 N ATOM 0 H GLN A 16 8.640 9.099 4.603 1.00 0.00 H new ATOM 0 HA GLN A 16 9.466 7.832 2.146 1.00 0.00 H new ATOM 0 HB2 GLN A 16 9.425 6.364 4.743 1.00 0.00 H new ATOM 0 HB3 GLN A 16 8.546 5.579 3.445 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.610 5.769 2.011 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.467 6.408 3.399 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.932 4.775 3.715 1.00 0.00 H new ATOM 0 HE22 GLN A 16 12.476 3.124 4.149 1.00 0.00 H new ATOM 235 N VAL A 17 7.070 7.131 1.679 1.00 0.00 N ATOM 236 CA VAL A 17 5.667 7.060 1.276 1.00 0.00 C ATOM 237 C VAL A 17 5.383 5.721 0.603 1.00 0.00 C ATOM 238 O VAL A 17 5.806 5.483 -0.528 1.00 0.00 O ATOM 239 CB VAL A 17 5.296 8.197 0.307 1.00 0.00 C ATOM 240 CG1 VAL A 17 5.290 9.534 1.030 1.00 0.00 C ATOM 241 CG2 VAL A 17 6.252 8.222 -0.876 1.00 0.00 C ATOM 0 H VAL A 17 7.717 6.716 1.008 1.00 0.00 H new ATOM 0 HA VAL A 17 5.063 7.163 2.177 1.00 0.00 H new ATOM 0 HB VAL A 17 4.291 8.014 -0.073 1.00 0.00 H new ATOM 0 HG11 VAL A 17 5.026 10.326 0.329 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.560 9.507 1.839 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.280 9.730 1.441 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.975 9.032 -1.551 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.269 8.380 -0.518 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.198 7.272 -1.408 1.00 0.00 H new ATOM 251 N CYS A 18 4.683 4.841 1.312 1.00 0.00 N ATOM 252 CA CYS A 18 4.366 3.516 0.781 1.00 0.00 C ATOM 253 C CYS A 18 2.870 3.344 0.544 1.00 0.00 C ATOM 254 O CYS A 18 2.076 3.399 1.484 1.00 0.00 O ATOM 255 CB CYS A 18 4.839 2.433 1.753 1.00 0.00 C ATOM 256 SG CYS A 18 6.524 2.676 2.399 1.00 0.00 S ATOM 0 H CYS A 18 4.325 5.018 2.251 1.00 0.00 H new ATOM 0 HA CYS A 18 4.882 3.419 -0.174 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.145 2.389 2.593 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.793 1.467 1.250 1.00 0.00 H new ATOM 261 N CYS A 19 2.487 3.106 -0.708 1.00 0.00 N ATOM 262 CA CYS A 19 1.073 2.892 -1.033 1.00 0.00 C ATOM 263 C CYS A 19 0.842 1.429 -1.385 1.00 0.00 C ATOM 264 O CYS A 19 1.613 0.856 -2.160 1.00 0.00 O ATOM 265 CB CYS A 19 0.643 3.779 -2.212 1.00 0.00 C ATOM 266 SG CYS A 19 0.885 3.028 -3.847 1.00 0.00 S ATOM 0 H CYS A 19 3.122 3.056 -1.505 1.00 0.00 H new ATOM 0 HA CYS A 19 0.475 3.159 -0.161 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.411 4.032 -2.095 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.202 4.714 -2.169 1.00 0.00 H new ATOM 271 N PHE A 20 -0.210 0.816 -0.838 1.00 0.00 N ATOM 272 CA PHE A 20 -0.472 -0.587 -1.167 1.00 0.00 C ATOM 273 C PHE A 20 -1.954 -0.936 -1.277 1.00 0.00 C ATOM 274 O PHE A 20 -2.774 -0.532 -0.455 1.00 0.00 O ATOM 275 CB PHE A 20 0.196 -1.567 -0.189 1.00 0.00 C ATOM 276 CG PHE A 20 1.238 -0.974 0.722 1.00 0.00 C ATOM 277 CD1 PHE A 20 0.970 0.136 1.509 1.00 0.00 C ATOM 278 CD2 PHE A 20 2.494 -1.555 0.799 1.00 0.00 C ATOM 279 CE1 PHE A 20 1.937 0.651 2.350 1.00 0.00 C ATOM 280 CE2 PHE A 20 3.463 -1.041 1.636 1.00 0.00 C ATOM 281 CZ PHE A 20 3.183 0.063 2.414 1.00 0.00 C ATOM 0 H PHE A 20 -0.870 1.247 -0.191 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.025 -0.702 -2.154 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.580 -2.023 0.426 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.658 -2.368 -0.766 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.003 0.602 1.464 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.717 -2.422 0.195 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.717 1.516 2.959 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.439 -1.502 1.682 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.938 0.466 3.072 1.00 0.00 H new ATOM 291 N ILE A 21 -2.252 -1.758 -2.286 1.00 0.00 N ATOM 292 CA ILE A 21 -3.596 -2.273 -2.534 1.00 0.00 C ATOM 293 C ILE A 21 -3.565 -3.758 -2.228 1.00 0.00 C ATOM 294 O ILE A 21 -2.597 -4.426 -2.574 1.00 0.00 O ATOM 295 CB ILE A 21 -4.036 -2.059 -3.998 1.00 0.00 C ATOM 296 CG1 ILE A 21 -3.769 -0.616 -4.437 1.00 0.00 C ATOM 297 CG2 ILE A 21 -5.508 -2.406 -4.164 1.00 0.00 C ATOM 298 CD1 ILE A 21 -3.133 -0.507 -5.806 1.00 0.00 C ATOM 0 H ILE A 21 -1.559 -2.086 -2.959 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.310 -1.741 -1.905 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.450 -2.722 -4.635 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.710 -0.065 -4.438 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.120 -0.137 -3.705 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.804 -2.250 -5.201 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.669 -3.450 -3.894 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.108 -1.767 -3.516 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.973 0.543 -6.050 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.176 -1.029 -5.805 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.791 -0.957 -6.550 1.00 0.00 H new ATOM 310 N CYS A 22 -4.568 -4.282 -1.534 1.00 0.00 N ATOM 311 CA CYS A 22 -4.524 -5.702 -1.183 1.00 0.00 C ATOM 312 C CYS A 22 -5.913 -6.369 -1.159 1.00 0.00 C ATOM 313 O CYS A 22 -6.923 -5.745 -1.504 1.00 0.00 O ATOM 314 CB CYS A 22 -3.848 -5.866 0.191 1.00 0.00 C ATOM 315 SG CYS A 22 -2.395 -4.789 0.458 1.00 0.00 S ATOM 0 H CYS A 22 -5.391 -3.773 -1.213 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.950 -6.204 -1.962 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.583 -5.662 0.970 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.540 -6.905 0.308 1.00 0.00 H new ATOM 320 N ARG A 23 -5.941 -7.653 -0.737 1.00 0.00 N ATOM 321 CA ARG A 23 -7.157 -8.442 -0.654 1.00 0.00 C ATOM 322 C ARG A 23 -7.041 -9.401 0.550 1.00 0.00 C ATOM 323 O ARG A 23 -6.985 -10.621 0.366 1.00 0.00 O ATOM 324 CB ARG A 23 -7.325 -9.255 -1.943 1.00 0.00 C ATOM 325 CG ARG A 23 -8.766 -9.349 -2.421 1.00 0.00 C ATOM 326 CD ARG A 23 -9.632 -10.134 -1.448 1.00 0.00 C ATOM 327 NE ARG A 23 -9.995 -11.448 -1.978 1.00 0.00 N ATOM 328 CZ ARG A 23 -9.281 -12.556 -1.783 1.00 0.00 C ATOM 329 NH1 ARG A 23 -8.162 -12.521 -1.070 1.00 0.00 N ATOM 330 NH2 ARG A 23 -9.689 -13.705 -2.306 1.00 0.00 N ATOM 0 H ARG A 23 -5.105 -8.160 -0.446 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.020 -7.788 -0.527 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.719 -8.804 -2.729 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.939 -10.261 -1.781 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.175 -8.346 -2.544 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.794 -9.827 -3.400 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.098 -10.258 -0.506 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.538 -9.568 -1.230 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.848 -11.521 -2.532 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.842 -11.641 -0.666 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.622 -13.374 -0.926 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.547 -13.739 -2.856 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.144 -14.555 -2.158 1.00 0.00 H new ATOM 344 N GLY A 24 -6.949 -8.866 1.782 1.00 0.00 N ATOM 345 CA GLY A 24 -6.813 -9.726 2.940 1.00 0.00 C ATOM 346 C GLY A 24 -6.163 -9.018 4.115 1.00 0.00 C ATOM 347 O GLY A 24 -6.492 -9.299 5.267 1.00 0.00 O ATOM 0 H GLY A 24 -6.967 -7.866 1.984 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.797 -10.089 3.237 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.219 -10.600 2.672 1.00 0.00 H new ATOM 351 N ALA A 25 -5.236 -8.099 3.832 1.00 0.00 N ATOM 352 CA ALA A 25 -4.548 -7.365 4.900 1.00 0.00 C ATOM 353 C ALA A 25 -3.585 -6.320 4.326 1.00 0.00 C ATOM 354 O ALA A 25 -3.776 -5.841 3.208 1.00 0.00 O ATOM 355 CB ALA A 25 -3.799 -8.345 5.791 1.00 0.00 C ATOM 0 H ALA A 25 -4.947 -7.847 2.887 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.294 -6.835 5.492 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.288 -7.799 6.584 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.505 -9.049 6.232 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.066 -8.891 5.196 1.00 0.00 H new ATOM 361 N ALA A 26 -2.548 -5.970 5.095 1.00 0.00 N ATOM 362 CA ALA A 26 -1.561 -4.985 4.653 1.00 0.00 C ATOM 363 C ALA A 26 -0.242 -5.178 5.399 1.00 0.00 C ATOM 364 O ALA A 26 -0.217 -5.756 6.485 1.00 0.00 O ATOM 365 CB ALA A 26 -2.092 -3.575 4.870 1.00 0.00 C ATOM 0 H ALA A 26 -2.373 -6.354 6.023 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.378 -5.129 3.588 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.348 -2.851 4.537 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.011 -3.440 4.299 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.298 -3.423 5.930 1.00 0.00 H new ATOM 371 N PRO A 27 0.875 -4.697 4.828 1.00 0.00 N ATOM 372 CA PRO A 27 2.195 -4.826 5.453 1.00 0.00 C ATOM 373 C PRO A 27 2.235 -4.200 6.843 1.00 0.00 C ATOM 374 O PRO A 27 1.497 -3.259 7.131 1.00 0.00 O ATOM 375 CB PRO A 27 3.125 -4.071 4.498 1.00 0.00 C ATOM 376 CG PRO A 27 2.404 -4.054 3.196 1.00 0.00 C ATOM 377 CD PRO A 27 0.943 -3.992 3.537 1.00 0.00 C ATOM 0 HA PRO A 27 2.476 -5.869 5.598 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.321 -3.060 4.854 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.090 -4.570 4.409 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.702 -3.195 2.595 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.631 -4.946 2.612 1.00 0.00 H new ATOM 0 HD2 PRO A 27 0.591 -2.964 3.619 1.00 0.00 H new ATOM 0 HD3 PRO A 27 0.330 -4.479 2.778 1.00 0.00 H new ATOM 385 N LEU A 28 3.099 -4.731 7.701 1.00 0.00 N ATOM 386 CA LEU A 28 3.230 -4.218 9.067 1.00 0.00 C ATOM 387 C LEU A 28 4.177 -3.017 9.114 1.00 0.00 C ATOM 388 O LEU A 28 5.388 -3.169 8.950 1.00 0.00 O ATOM 389 CB LEU A 28 3.742 -5.320 9.997 1.00 0.00 C ATOM 390 CG LEU A 28 3.172 -5.286 11.417 1.00 0.00 C ATOM 391 CD1 LEU A 28 3.024 -6.696 11.967 1.00 0.00 C ATOM 392 CD2 LEU A 28 4.058 -4.447 12.326 1.00 0.00 C ATOM 0 H LEU A 28 3.717 -5.512 7.480 1.00 0.00 H new ATOM 0 HA LEU A 28 2.245 -3.893 9.402 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.509 -6.287 9.552 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.828 -5.249 10.056 1.00 0.00 H new ATOM 0 HG LEU A 28 2.184 -4.827 11.381 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.617 -6.652 12.977 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.349 -7.266 11.329 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.999 -7.182 11.989 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.638 -4.433 13.332 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.059 -4.877 12.356 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.112 -3.428 11.942 1.00 0.00 H new ATOM 404 N PRO A 29 3.640 -1.802 9.344 1.00 0.00 N ATOM 405 CA PRO A 29 4.453 -0.582 9.414 1.00 0.00 C ATOM 406 C PRO A 29 5.307 -0.530 10.676 1.00 0.00 C ATOM 407 O PRO A 29 5.251 -1.435 11.509 1.00 0.00 O ATOM 408 CB PRO A 29 3.411 0.538 9.427 1.00 0.00 C ATOM 409 CG PRO A 29 2.193 -0.088 10.011 1.00 0.00 C ATOM 410 CD PRO A 29 2.206 -1.522 9.555 1.00 0.00 C ATOM 0 HA PRO A 29 5.160 -0.514 8.588 1.00 0.00 H new ATOM 0 HB2 PRO A 29 3.747 1.385 10.025 1.00 0.00 H new ATOM 0 HB3 PRO A 29 3.220 0.914 8.422 1.00 0.00 H new ATOM 0 HG2 PRO A 29 2.205 -0.024 11.099 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.291 0.421 9.672 1.00 0.00 H new ATOM 0 HD2 PRO A 29 1.773 -2.185 10.304 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.631 -1.657 8.639 1.00 0.00 H new ATOM 418 N SER A 30 6.101 0.528 10.812 1.00 0.00 N ATOM 419 CA SER A 30 6.970 0.679 11.981 1.00 0.00 C ATOM 420 C SER A 30 7.409 2.143 12.168 1.00 0.00 C ATOM 421 O SER A 30 7.210 2.710 13.242 1.00 0.00 O ATOM 422 CB SER A 30 8.206 -0.209 11.828 1.00 0.00 C ATOM 423 OG SER A 30 9.219 0.163 12.747 1.00 0.00 O ATOM 0 H SER A 30 6.163 1.289 10.135 1.00 0.00 H new ATOM 0 HA SER A 30 6.403 0.376 12.862 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.931 -1.251 11.988 1.00 0.00 H new ATOM 0 HB3 SER A 30 8.588 -0.133 10.810 1.00 0.00 H new ATOM 0 HG SER A 30 9.997 -0.421 12.630 1.00 0.00 H new ATOM 429 N GLU A 31 8.020 2.762 11.133 1.00 0.00 N ATOM 430 CA GLU A 31 8.476 4.148 11.251 1.00 0.00 C ATOM 431 C GLU A 31 7.431 5.134 10.727 1.00 0.00 C ATOM 432 O GLU A 31 7.782 6.188 10.200 1.00 0.00 O ATOM 433 CB GLU A 31 9.786 4.334 10.483 1.00 0.00 C ATOM 434 CG GLU A 31 9.672 4.017 9.001 1.00 0.00 C ATOM 435 CD GLU A 31 10.482 2.800 8.600 1.00 0.00 C ATOM 436 OE1 GLU A 31 10.691 1.917 9.459 1.00 0.00 O ATOM 437 OE2 GLU A 31 10.909 2.730 7.428 1.00 0.00 O ATOM 0 H GLU A 31 8.202 2.327 10.228 1.00 0.00 H new ATOM 0 HA GLU A 31 8.634 4.354 12.309 1.00 0.00 H new ATOM 0 HB2 GLU A 31 10.124 5.364 10.601 1.00 0.00 H new ATOM 0 HB3 GLU A 31 10.551 3.695 10.925 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.625 3.851 8.749 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.007 4.878 8.422 1.00 0.00 H new ATOM 444 N GLY A 32 6.150 4.800 10.877 1.00 0.00 N ATOM 445 CA GLY A 32 5.098 5.698 10.408 1.00 0.00 C ATOM 446 C GLY A 32 3.712 5.117 10.594 1.00 0.00 C ATOM 447 O GLY A 32 3.547 4.096 11.261 1.00 0.00 O ATOM 0 H GLY A 32 5.821 3.936 11.309 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.167 6.644 10.945 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.257 5.918 9.352 1.00 0.00 H new ATOM 451 N GLU A 33 2.711 5.765 10.004 1.00 0.00 N ATOM 452 CA GLU A 33 1.332 5.292 10.118 1.00 0.00 C ATOM 453 C GLU A 33 0.686 5.180 8.733 1.00 0.00 C ATOM 454 O GLU A 33 1.387 5.190 7.722 1.00 0.00 O ATOM 455 CB GLU A 33 0.519 6.232 11.012 1.00 0.00 C ATOM 456 CG GLU A 33 0.272 7.601 10.394 1.00 0.00 C ATOM 457 CD GLU A 33 0.967 8.717 11.150 1.00 0.00 C ATOM 458 OE1 GLU A 33 2.128 8.520 11.565 1.00 0.00 O ATOM 459 OE2 GLU A 33 0.348 9.787 11.328 1.00 0.00 O ATOM 0 H GLU A 33 2.826 6.612 9.447 1.00 0.00 H new ATOM 0 HA GLU A 33 1.343 4.302 10.574 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -0.440 5.766 11.237 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.041 6.360 11.960 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.619 7.597 9.361 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.800 7.796 10.370 1.00 0.00 H new ATOM 466 N CYS A 34 -0.650 5.072 8.679 1.00 0.00 N ATOM 467 CA CYS A 34 -1.345 4.958 7.393 1.00 0.00 C ATOM 468 C CYS A 34 -2.780 5.465 7.495 1.00 0.00 C ATOM 469 O CYS A 34 -3.236 5.869 8.565 1.00 0.00 O ATOM 470 CB CYS A 34 -1.347 3.503 6.904 1.00 0.00 C ATOM 471 SG CYS A 34 0.209 2.594 7.192 1.00 0.00 S ATOM 0 H CYS A 34 -1.260 5.061 9.497 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.807 5.576 6.674 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.159 2.970 7.398 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.564 3.494 5.836 1.00 0.00 H new ATOM 476 N ASN A 35 -3.483 5.440 6.367 1.00 0.00 N ATOM 477 CA ASN A 35 -4.872 5.899 6.313 1.00 0.00 C ATOM 478 C ASN A 35 -5.628 5.206 5.179 1.00 0.00 C ATOM 479 O ASN A 35 -5.017 4.649 4.266 1.00 0.00 O ATOM 480 CB ASN A 35 -4.916 7.415 6.114 1.00 0.00 C ATOM 481 CG ASN A 35 -4.798 8.174 7.421 1.00 0.00 C ATOM 482 OD1 ASN A 35 -5.524 7.903 8.377 1.00 0.00 O ATOM 483 ND2 ASN A 35 -3.879 9.132 7.468 1.00 0.00 N ATOM 0 H ASN A 35 -3.116 5.107 5.476 1.00 0.00 H new ATOM 0 HA ASN A 35 -5.353 5.645 7.257 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.106 7.715 5.449 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -5.850 7.687 5.622 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -3.754 9.677 8.321 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -3.299 9.323 6.651 1.00 0.00 H new ATOM 490 N PRO A 36 -6.972 5.229 5.223 1.00 0.00 N ATOM 491 CA PRO A 36 -7.807 4.598 4.193 1.00 0.00 C ATOM 492 C PRO A 36 -7.732 5.323 2.853 1.00 0.00 C ATOM 493 O PRO A 36 -7.781 6.552 2.795 1.00 0.00 O ATOM 494 CB PRO A 36 -9.220 4.693 4.773 1.00 0.00 C ATOM 495 CG PRO A 36 -9.172 5.855 5.703 1.00 0.00 C ATOM 496 CD PRO A 36 -7.782 5.868 6.277 1.00 0.00 C ATOM 0 HA PRO A 36 -7.485 3.579 3.980 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.961 4.845 3.988 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.495 3.778 5.297 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.386 6.785 5.177 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.919 5.756 6.491 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -7.443 6.883 6.485 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.729 5.315 7.215 1.00 0.00 H new ATOM 504 N HIS A 37 -7.611 4.552 1.776 1.00 0.00 N ATOM 505 CA HIS A 37 -7.526 5.120 0.427 1.00 0.00 C ATOM 506 C HIS A 37 -7.757 4.032 -0.622 1.00 0.00 C ATOM 507 O HIS A 37 -6.894 3.182 -0.840 1.00 0.00 O ATOM 508 CB HIS A 37 -6.156 5.771 0.214 1.00 0.00 C ATOM 509 CG HIS A 37 -6.071 6.594 -1.034 1.00 0.00 C ATOM 510 ND1 HIS A 37 -6.984 7.578 -1.349 1.00 0.00 N ATOM 511 CD2 HIS A 37 -5.172 6.578 -2.047 1.00 0.00 C ATOM 512 CE1 HIS A 37 -6.651 8.132 -2.502 1.00 0.00 C ATOM 513 NE2 HIS A 37 -5.555 7.544 -2.945 1.00 0.00 N ATOM 0 H HIS A 37 -7.569 3.533 1.807 1.00 0.00 H new ATOM 0 HA HIS A 37 -8.299 5.881 0.320 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -5.926 6.403 1.072 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -5.394 4.992 0.178 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -7.790 7.838 -0.781 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -4.314 5.927 -2.133 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -7.185 8.930 -2.997 1.00 0.00 H new ATOM 522 N PRO A 38 -8.933 4.035 -1.285 1.00 0.00 N ATOM 523 CA PRO A 38 -9.276 3.040 -2.304 1.00 0.00 C ATOM 524 C PRO A 38 -8.087 2.641 -3.178 1.00 0.00 C ATOM 525 O PRO A 38 -7.582 1.522 -3.069 1.00 0.00 O ATOM 526 CB PRO A 38 -10.346 3.757 -3.121 1.00 0.00 C ATOM 527 CG PRO A 38 -11.050 4.622 -2.130 1.00 0.00 C ATOM 528 CD PRO A 38 -10.027 5.008 -1.088 1.00 0.00 C ATOM 0 HA PRO A 38 -9.605 2.097 -1.867 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -9.904 4.349 -3.922 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.031 3.049 -3.588 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.463 5.507 -2.613 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.884 4.089 -1.674 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.681 6.032 -1.228 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -10.440 4.946 -0.081 1.00 0.00 H new ATOM 536 N THR A 39 -7.643 3.559 -4.036 1.00 0.00 N ATOM 537 CA THR A 39 -6.507 3.297 -4.925 1.00 0.00 C ATOM 538 C THR A 39 -5.818 4.611 -5.311 1.00 0.00 C ATOM 539 O THR A 39 -5.961 5.613 -4.611 1.00 0.00 O ATOM 540 CB THR A 39 -6.979 2.560 -6.181 1.00 0.00 C ATOM 541 OG1 THR A 39 -7.699 3.431 -7.034 1.00 0.00 O ATOM 542 CG2 THR A 39 -7.869 1.373 -5.880 1.00 0.00 C ATOM 0 H THR A 39 -8.050 4.489 -4.136 1.00 0.00 H new ATOM 0 HA THR A 39 -5.789 2.669 -4.397 1.00 0.00 H new ATOM 0 HB THR A 39 -6.070 2.199 -6.662 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.990 2.941 -7.831 1.00 0.00 H new ATOM 0 HG21 THR A 39 -8.168 0.896 -6.814 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.325 0.657 -5.265 1.00 0.00 H new ATOM 0 HG23 THR A 39 -8.757 1.710 -5.345 1.00 0.00 H new ATOM 550 N ALA A 40 -5.066 4.614 -6.419 1.00 0.00 N ATOM 551 CA ALA A 40 -4.367 5.833 -6.855 1.00 0.00 C ATOM 552 C ALA A 40 -3.564 5.594 -8.135 1.00 0.00 C ATOM 553 O ALA A 40 -3.056 4.496 -8.365 1.00 0.00 O ATOM 554 CB ALA A 40 -3.443 6.324 -5.748 1.00 0.00 C ATOM 0 H ALA A 40 -4.926 3.803 -7.021 1.00 0.00 H new ATOM 0 HA ALA A 40 -5.119 6.592 -7.069 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.928 7.227 -6.077 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -4.029 6.545 -4.856 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.709 5.552 -5.517 1.00 0.00 H new ATOM 560 N PRO A 41 -3.421 6.634 -8.979 1.00 0.00 N ATOM 561 CA PRO A 41 -2.658 6.540 -10.230 1.00 0.00 C ATOM 562 C PRO A 41 -1.161 6.404 -9.967 1.00 0.00 C ATOM 563 O PRO A 41 -0.422 5.862 -10.784 1.00 0.00 O ATOM 564 CB PRO A 41 -2.962 7.864 -10.933 1.00 0.00 C ATOM 565 CG PRO A 41 -3.299 8.809 -9.832 1.00 0.00 C ATOM 566 CD PRO A 41 -3.977 7.985 -8.772 1.00 0.00 C ATOM 0 HA PRO A 41 -2.932 5.664 -10.818 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.104 8.214 -11.506 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.791 7.759 -11.633 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.401 9.287 -9.440 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.955 9.604 -10.187 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.760 8.360 -7.772 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.061 7.995 -8.888 1.00 0.00 H new ATOM 574 N TRP A 42 -0.738 6.884 -8.802 1.00 0.00 N ATOM 575 CA TRP A 42 0.660 6.813 -8.378 1.00 0.00 C ATOM 576 C TRP A 42 0.991 5.367 -7.994 1.00 0.00 C ATOM 577 O TRP A 42 2.022 4.828 -8.419 1.00 0.00 O ATOM 578 CB TRP A 42 0.881 7.735 -7.174 1.00 0.00 C ATOM 579 CG TRP A 42 2.284 7.721 -6.643 1.00 0.00 C ATOM 580 CD1 TRP A 42 3.334 8.476 -7.083 1.00 0.00 C ATOM 581 CD2 TRP A 42 2.789 6.922 -5.566 1.00 0.00 C ATOM 582 NE1 TRP A 42 4.459 8.196 -6.344 1.00 0.00 N ATOM 583 CE2 TRP A 42 4.150 7.244 -5.407 1.00 0.00 C ATOM 584 CE3 TRP A 42 2.224 5.964 -4.718 1.00 0.00 C ATOM 585 CZ2 TRP A 42 4.950 6.644 -4.436 1.00 0.00 C ATOM 586 CZ3 TRP A 42 3.024 5.372 -3.758 1.00 0.00 C ATOM 587 CH2 TRP A 42 4.366 5.710 -3.621 1.00 0.00 C ATOM 0 H TRP A 42 -1.353 7.334 -8.124 1.00 0.00 H new ATOM 0 HA TRP A 42 1.310 7.133 -9.192 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.621 8.755 -7.458 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.199 7.443 -6.376 1.00 0.00 H new ATOM 0 HD1 TRP A 42 3.287 9.189 -7.893 1.00 0.00 H new ATOM 0 HE1 TRP A 42 5.375 8.627 -6.472 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.183 5.692 -4.811 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 5.992 6.906 -4.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 2.597 4.630 -3.100 1.00 0.00 H new ATOM 0 HH2 TRP A 42 4.959 5.227 -2.858 1.00 0.00 H new ATOM 598 N CYS A 43 0.093 4.716 -7.208 1.00 0.00 N ATOM 599 CA CYS A 43 0.309 3.320 -6.815 1.00 0.00 C ATOM 600 C CYS A 43 0.765 2.505 -8.046 1.00 0.00 C ATOM 601 O CYS A 43 1.774 1.796 -7.987 1.00 0.00 O ATOM 602 CB CYS A 43 -0.988 2.736 -6.240 1.00 0.00 C ATOM 603 SG CYS A 43 -1.010 2.586 -4.424 1.00 0.00 S ATOM 0 H CYS A 43 -0.765 5.134 -6.847 1.00 0.00 H new ATOM 0 HA CYS A 43 1.083 3.271 -6.049 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.823 3.364 -6.550 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.152 1.750 -6.675 1.00 0.00 H new ATOM 608 N ARG A 44 0.040 2.637 -9.184 1.00 0.00 N ATOM 609 CA ARG A 44 0.417 1.933 -10.403 1.00 0.00 C ATOM 610 C ARG A 44 1.485 2.742 -11.158 1.00 0.00 C ATOM 611 O ARG A 44 2.360 2.156 -11.796 1.00 0.00 O ATOM 612 CB ARG A 44 -0.809 1.729 -11.297 1.00 0.00 C ATOM 613 CG ARG A 44 -1.501 3.023 -11.693 1.00 0.00 C ATOM 614 CD ARG A 44 -3.011 2.912 -11.561 1.00 0.00 C ATOM 615 NE ARG A 44 -3.605 2.159 -12.664 1.00 0.00 N ATOM 616 CZ ARG A 44 -4.862 1.720 -12.669 1.00 0.00 C ATOM 617 NH1 ARG A 44 -5.659 1.957 -11.634 1.00 0.00 N ATOM 618 NH2 ARG A 44 -5.323 1.043 -13.712 1.00 0.00 N ATOM 0 H ARG A 44 -0.794 3.218 -9.269 1.00 0.00 H new ATOM 0 HA ARG A 44 0.824 0.957 -10.137 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -0.505 1.199 -12.200 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -1.523 1.090 -10.778 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.139 3.837 -11.065 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.242 3.275 -12.722 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.257 2.426 -10.617 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -3.446 3.911 -11.529 1.00 0.00 H new ATOM 0 HE ARG A 44 -3.023 1.958 -13.477 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.309 2.478 -10.830 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -6.621 1.618 -11.643 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -4.715 0.859 -14.510 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -6.286 0.706 -13.716 1.00 0.00 H new ATOM 632 N GLU A 45 1.434 4.100 -11.085 1.00 0.00 N ATOM 633 CA GLU A 45 2.442 4.922 -11.779 1.00 0.00 C ATOM 634 C GLU A 45 3.873 4.427 -11.479 1.00 0.00 C ATOM 635 O GLU A 45 4.785 4.726 -12.251 1.00 0.00 O ATOM 636 CB GLU A 45 2.331 6.382 -11.341 1.00 0.00 C ATOM 637 CG GLU A 45 3.226 7.320 -12.135 1.00 0.00 C ATOM 638 CD GLU A 45 2.519 8.600 -12.536 1.00 0.00 C ATOM 639 OE1 GLU A 45 1.563 8.525 -13.337 1.00 0.00 O ATOM 640 OE2 GLU A 45 2.922 9.678 -12.051 1.00 0.00 O ATOM 0 H GLU A 45 0.729 4.626 -10.570 1.00 0.00 H new ATOM 0 HA GLU A 45 2.250 4.835 -12.848 1.00 0.00 H new ATOM 0 HB2 GLU A 45 1.295 6.707 -11.443 1.00 0.00 H new ATOM 0 HB3 GLU A 45 2.586 6.457 -10.284 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.106 7.566 -11.541 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.579 6.808 -13.030 1.00 0.00 H new ATOM 647 N GLY A 46 4.099 3.664 -10.373 1.00 0.00 N ATOM 648 CA GLY A 46 5.476 3.196 -10.112 1.00 0.00 C ATOM 649 C GLY A 46 5.564 1.687 -10.063 1.00 0.00 C ATOM 650 O GLY A 46 6.557 1.108 -10.503 1.00 0.00 O ATOM 0 H GLY A 46 3.394 3.379 -9.693 1.00 0.00 H new ATOM 0 HA2 GLY A 46 6.140 3.572 -10.890 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.826 3.610 -9.166 1.00 0.00 H new ATOM 654 N ALA A 47 4.527 1.039 -9.543 1.00 0.00 N ATOM 655 CA ALA A 47 4.519 -0.413 -9.470 1.00 0.00 C ATOM 656 C ALA A 47 3.139 -0.969 -9.758 1.00 0.00 C ATOM 657 O ALA A 47 2.278 -0.983 -8.880 1.00 0.00 O ATOM 658 CB ALA A 47 4.991 -0.879 -8.115 1.00 0.00 C ATOM 0 H ALA A 47 3.692 1.491 -9.171 1.00 0.00 H new ATOM 0 HA ALA A 47 5.204 -0.787 -10.231 1.00 0.00 H new ATOM 0 HB1 ALA A 47 4.978 -1.968 -8.080 1.00 0.00 H new ATOM 0 HB2 ALA A 47 6.006 -0.522 -7.941 1.00 0.00 H new ATOM 0 HB3 ALA A 47 4.330 -0.483 -7.344 1.00 0.00 H new ATOM 664 N VAL A 48 2.947 -1.438 -10.991 1.00 0.00 N ATOM 665 CA VAL A 48 1.649 -2.033 -11.415 1.00 0.00 C ATOM 666 C VAL A 48 0.884 -2.564 -10.203 1.00 0.00 C ATOM 667 O VAL A 48 0.124 -1.816 -9.588 1.00 0.00 O ATOM 668 CB VAL A 48 1.845 -3.173 -12.440 1.00 0.00 C ATOM 669 CG1 VAL A 48 1.730 -2.639 -13.859 1.00 0.00 C ATOM 670 CG2 VAL A 48 3.184 -3.869 -12.234 1.00 0.00 C ATOM 0 H VAL A 48 3.660 -1.424 -11.720 1.00 0.00 H new ATOM 0 HA VAL A 48 1.074 -1.241 -11.894 1.00 0.00 H new ATOM 0 HB VAL A 48 1.057 -3.909 -12.283 1.00 0.00 H new ATOM 0 HG11 VAL A 48 1.871 -3.455 -14.567 1.00 0.00 H new ATOM 0 HG12 VAL A 48 0.743 -2.199 -14.003 1.00 0.00 H new ATOM 0 HG13 VAL A 48 2.494 -1.879 -14.025 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.296 -4.667 -12.968 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.992 -3.147 -12.356 1.00 0.00 H new ATOM 0 HG23 VAL A 48 3.224 -4.292 -11.230 1.00 0.00 H new ATOM 680 N GLU A 49 1.085 -3.834 -9.831 1.00 0.00 N ATOM 681 CA GLU A 49 0.385 -4.366 -8.649 1.00 0.00 C ATOM 682 C GLU A 49 0.552 -5.865 -8.440 1.00 0.00 C ATOM 683 O GLU A 49 0.318 -6.676 -9.334 1.00 0.00 O ATOM 684 CB GLU A 49 -1.102 -4.060 -8.725 1.00 0.00 C ATOM 685 CG GLU A 49 -1.579 -3.078 -7.670 1.00 0.00 C ATOM 686 CD GLU A 49 -3.078 -2.857 -7.719 1.00 0.00 C ATOM 687 OE1 GLU A 49 -3.563 -2.298 -8.725 1.00 0.00 O ATOM 688 OE2 GLU A 49 -3.768 -3.242 -6.752 1.00 0.00 O ATOM 0 H GLU A 49 1.701 -4.493 -10.308 1.00 0.00 H new ATOM 0 HA GLU A 49 0.852 -3.865 -7.801 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.331 -3.658 -9.712 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.661 -4.990 -8.622 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.301 -3.447 -6.683 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -1.070 -2.124 -7.809 1.00 0.00 H new ATOM 695 N TRP A 50 0.905 -6.177 -7.203 1.00 0.00 N ATOM 696 CA TRP A 50 1.076 -7.575 -6.696 1.00 0.00 C ATOM 697 C TRP A 50 2.250 -7.686 -5.738 1.00 0.00 C ATOM 698 O TRP A 50 3.326 -7.133 -5.964 1.00 0.00 O ATOM 699 CB TRP A 50 1.224 -8.606 -7.813 1.00 0.00 C ATOM 700 CG TRP A 50 -0.100 -9.106 -8.332 1.00 0.00 C ATOM 701 CD1 TRP A 50 -0.382 -9.497 -9.610 1.00 0.00 C ATOM 702 CD2 TRP A 50 -1.327 -9.261 -7.589 1.00 0.00 C ATOM 703 NE1 TRP A 50 -1.700 -9.878 -9.710 1.00 0.00 N ATOM 704 CE2 TRP A 50 -2.300 -9.741 -8.485 1.00 0.00 C ATOM 705 CE3 TRP A 50 -1.697 -9.040 -6.256 1.00 0.00 C ATOM 706 CZ2 TRP A 50 -3.614 -9.998 -8.091 1.00 0.00 C ATOM 707 CZ3 TRP A 50 -2.998 -9.291 -5.864 1.00 0.00 C ATOM 708 CH2 TRP A 50 -3.945 -9.765 -6.781 1.00 0.00 C ATOM 0 H TRP A 50 1.090 -5.470 -6.492 1.00 0.00 H new ATOM 0 HA TRP A 50 0.154 -7.802 -6.160 1.00 0.00 H new ATOM 0 HB2 TRP A 50 1.787 -8.164 -8.635 1.00 0.00 H new ATOM 0 HB3 TRP A 50 1.806 -9.451 -7.445 1.00 0.00 H new ATOM 0 HD1 TRP A 50 0.327 -9.506 -10.424 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -2.157 -10.209 -10.559 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -0.973 -8.677 -5.542 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -4.345 -10.368 -8.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -3.288 -9.120 -4.838 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -4.956 -9.951 -6.450 1.00 0.00 H new ATOM 719 N VAL A 51 2.002 -8.408 -4.656 1.00 0.00 N ATOM 720 CA VAL A 51 3.000 -8.627 -3.599 1.00 0.00 C ATOM 721 C VAL A 51 2.370 -9.404 -2.440 1.00 0.00 C ATOM 722 O VAL A 51 1.911 -8.815 -1.462 1.00 0.00 O ATOM 723 CB VAL A 51 3.559 -7.287 -3.070 1.00 0.00 C ATOM 724 CG1 VAL A 51 2.435 -6.389 -2.576 1.00 0.00 C ATOM 725 CG2 VAL A 51 4.585 -7.529 -1.971 1.00 0.00 C ATOM 0 H VAL A 51 1.106 -8.862 -4.478 1.00 0.00 H new ATOM 0 HA VAL A 51 3.822 -9.201 -4.028 1.00 0.00 H new ATOM 0 HB VAL A 51 4.059 -6.777 -3.894 1.00 0.00 H new ATOM 0 HG11 VAL A 51 2.853 -5.452 -2.208 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.747 -6.183 -3.396 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.898 -6.888 -1.769 1.00 0.00 H new ATOM 0 HG21 VAL A 51 4.966 -6.573 -1.612 1.00 0.00 H new ATOM 0 HG22 VAL A 51 4.115 -8.065 -1.146 1.00 0.00 H new ATOM 0 HG23 VAL A 51 5.409 -8.123 -2.367 1.00 0.00 H new ATOM 735 N PRO A 52 2.323 -10.745 -2.546 1.00 0.00 N ATOM 736 CA PRO A 52 1.729 -11.612 -1.525 1.00 0.00 C ATOM 737 C PRO A 52 2.095 -11.214 -0.096 1.00 0.00 C ATOM 738 O PRO A 52 3.233 -10.844 0.191 1.00 0.00 O ATOM 739 CB PRO A 52 2.290 -13.007 -1.854 1.00 0.00 C ATOM 740 CG PRO A 52 3.219 -12.822 -3.014 1.00 0.00 C ATOM 741 CD PRO A 52 2.825 -11.532 -3.674 1.00 0.00 C ATOM 0 HA PRO A 52 0.641 -11.554 -1.552 1.00 0.00 H new ATOM 0 HB2 PRO A 52 2.817 -13.427 -0.997 1.00 0.00 H new ATOM 0 HB3 PRO A 52 1.487 -13.700 -2.105 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.256 -12.786 -2.679 1.00 0.00 H new ATOM 0 HG3 PRO A 52 3.139 -13.655 -3.712 1.00 0.00 H new ATOM 0 HD2 PRO A 52 3.672 -11.049 -4.162 1.00 0.00 H new ATOM 0 HD3 PRO A 52 2.061 -11.682 -4.437 1.00 0.00 H new ATOM 749 N TYR A 53 1.112 -11.316 0.798 1.00 0.00 N ATOM 750 CA TYR A 53 1.301 -10.993 2.210 1.00 0.00 C ATOM 751 C TYR A 53 0.691 -12.107 3.060 1.00 0.00 C ATOM 752 O TYR A 53 -0.431 -12.545 2.807 1.00 0.00 O ATOM 753 CB TYR A 53 0.660 -9.636 2.532 1.00 0.00 C ATOM 754 CG TYR A 53 0.929 -9.126 3.932 1.00 0.00 C ATOM 755 CD1 TYR A 53 2.220 -8.840 4.361 1.00 0.00 C ATOM 756 CD2 TYR A 53 -0.118 -8.920 4.822 1.00 0.00 C ATOM 757 CE1 TYR A 53 2.459 -8.364 5.638 1.00 0.00 C ATOM 758 CE2 TYR A 53 0.113 -8.445 6.098 1.00 0.00 C ATOM 759 CZ TYR A 53 1.401 -8.168 6.501 1.00 0.00 C ATOM 760 OH TYR A 53 1.633 -7.694 7.772 1.00 0.00 O ATOM 0 H TYR A 53 0.168 -11.623 0.565 1.00 0.00 H new ATOM 0 HA TYR A 53 2.365 -10.919 2.436 1.00 0.00 H new ATOM 0 HB2 TYR A 53 1.023 -8.899 1.815 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.418 -9.716 2.390 1.00 0.00 H new ATOM 0 HD1 TYR A 53 3.050 -8.992 3.687 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -1.130 -9.135 4.511 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.468 -8.147 5.957 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -0.713 -8.291 6.777 1.00 0.00 H new ATOM 0 HH TYR A 53 1.123 -6.869 7.912 1.00 0.00 H new ATOM 770 N SER A 54 1.441 -12.574 4.053 1.00 0.00 N ATOM 771 CA SER A 54 0.974 -13.667 4.933 1.00 0.00 C ATOM 772 C SER A 54 -0.499 -13.480 5.347 1.00 0.00 C ATOM 773 O SER A 54 -1.295 -14.410 5.217 1.00 0.00 O ATOM 774 CB SER A 54 1.851 -13.737 6.184 1.00 0.00 C ATOM 775 OG SER A 54 1.971 -15.070 6.649 1.00 0.00 O ATOM 0 H SER A 54 2.372 -12.222 4.277 1.00 0.00 H new ATOM 0 HA SER A 54 1.050 -14.598 4.371 1.00 0.00 H new ATOM 0 HB2 SER A 54 2.840 -13.336 5.962 1.00 0.00 H new ATOM 0 HB3 SER A 54 1.422 -13.112 6.968 1.00 0.00 H new ATOM 0 HG SER A 54 2.538 -15.088 7.448 1.00 0.00 H new ATOM 781 N THR A 55 -0.870 -12.290 5.858 1.00 0.00 N ATOM 782 CA THR A 55 -2.253 -12.052 6.284 1.00 0.00 C ATOM 783 C THR A 55 -3.211 -11.887 5.080 1.00 0.00 C ATOM 784 O THR A 55 -4.386 -12.238 5.192 1.00 0.00 O ATOM 785 CB THR A 55 -2.308 -10.801 7.160 1.00 0.00 C ATOM 786 OG1 THR A 55 -1.320 -10.857 8.174 1.00 0.00 O ATOM 787 CG2 THR A 55 -3.646 -10.602 7.838 1.00 0.00 C ATOM 0 H THR A 55 -0.242 -11.496 5.982 1.00 0.00 H new ATOM 0 HA THR A 55 -2.582 -12.924 6.850 1.00 0.00 H new ATOM 0 HB THR A 55 -2.135 -9.966 6.481 1.00 0.00 H new ATOM 0 HG1 THR A 55 -0.597 -10.230 7.962 1.00 0.00 H new ATOM 0 HG21 THR A 55 -3.616 -9.696 8.444 1.00 0.00 H new ATOM 0 HG22 THR A 55 -4.426 -10.507 7.083 1.00 0.00 H new ATOM 0 HG23 THR A 55 -3.861 -11.459 8.477 1.00 0.00 H new ATOM 795 N GLY A 56 -2.737 -11.350 3.927 1.00 0.00 N ATOM 796 CA GLY A 56 -3.647 -11.182 2.781 1.00 0.00 C ATOM 797 C GLY A 56 -2.895 -10.952 1.468 1.00 0.00 C ATOM 798 O GLY A 56 -1.673 -10.817 1.484 1.00 0.00 O ATOM 0 H GLY A 56 -1.777 -11.041 3.774 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -4.275 -12.068 2.686 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -4.311 -10.339 2.969 1.00 0.00 H new ATOM 802 N GLN A 57 -3.594 -10.910 0.315 1.00 0.00 N ATOM 803 CA GLN A 57 -2.893 -10.687 -0.957 1.00 0.00 C ATOM 804 C GLN A 57 -2.749 -9.192 -1.218 1.00 0.00 C ATOM 805 O GLN A 57 -3.739 -8.501 -1.435 1.00 0.00 O ATOM 806 CB GLN A 57 -3.641 -11.353 -2.113 1.00 0.00 C ATOM 807 CG GLN A 57 -2.724 -11.856 -3.216 1.00 0.00 C ATOM 808 CD GLN A 57 -3.485 -12.349 -4.432 1.00 0.00 C ATOM 809 OE1 GLN A 57 -3.109 -12.066 -5.569 1.00 0.00 O ATOM 810 NE2 GLN A 57 -4.560 -13.092 -4.197 1.00 0.00 N ATOM 0 H GLN A 57 -4.605 -11.023 0.241 1.00 0.00 H new ATOM 0 HA GLN A 57 -1.902 -11.135 -0.887 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -4.223 -12.189 -1.725 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -4.349 -10.640 -2.536 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -2.049 -11.054 -3.516 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -2.105 -12.665 -2.827 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -4.835 -13.302 -3.237 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -5.111 -13.453 -4.976 1.00 0.00 H new ATOM 819 N CYS A 58 -1.518 -8.684 -1.186 1.00 0.00 N ATOM 820 CA CYS A 58 -1.298 -7.256 -1.404 1.00 0.00 C ATOM 821 C CYS A 58 -0.901 -6.967 -2.853 1.00 0.00 C ATOM 822 O CYS A 58 -0.961 -7.863 -3.689 1.00 0.00 O ATOM 823 CB CYS A 58 -0.242 -6.725 -0.439 1.00 0.00 C ATOM 824 SG CYS A 58 -0.943 -6.055 1.102 1.00 0.00 S ATOM 0 H CYS A 58 -0.672 -9.228 -1.015 1.00 0.00 H new ATOM 0 HA CYS A 58 -2.238 -6.739 -1.210 1.00 0.00 H new ATOM 0 HB2 CYS A 58 0.453 -7.528 -0.194 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.335 -5.945 -0.936 1.00 0.00 H new ATOM 829 N ARG A 59 -0.506 -5.718 -3.166 1.00 0.00 N ATOM 830 CA ARG A 59 -0.127 -5.379 -4.550 1.00 0.00 C ATOM 831 C ARG A 59 0.131 -3.887 -4.693 1.00 0.00 C ATOM 832 O ARG A 59 -0.813 -3.100 -4.747 1.00 0.00 O ATOM 833 CB ARG A 59 -1.243 -5.786 -5.520 1.00 0.00 C ATOM 834 CG ARG A 59 -2.627 -5.336 -5.091 1.00 0.00 C ATOM 835 CD ARG A 59 -3.701 -5.871 -6.023 1.00 0.00 C ATOM 836 NE ARG A 59 -5.008 -5.280 -5.747 1.00 0.00 N ATOM 837 CZ ARG A 59 -6.040 -5.338 -6.585 1.00 0.00 C ATOM 838 NH1 ARG A 59 -5.922 -5.957 -7.753 1.00 0.00 N ATOM 839 NH2 ARG A 59 -7.194 -4.774 -6.254 1.00 0.00 N ATOM 0 H ARG A 59 -0.442 -4.947 -2.501 1.00 0.00 H new ATOM 0 HA ARG A 59 0.787 -5.924 -4.788 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -1.025 -5.370 -6.504 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -1.241 -6.871 -5.625 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -2.823 -5.678 -4.075 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -2.668 -4.247 -5.075 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -3.420 -5.665 -7.056 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -3.764 -6.954 -5.920 1.00 0.00 H new ATOM 0 HE ARG A 59 -5.137 -4.794 -4.859 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -5.037 -6.392 -8.013 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -6.717 -5.998 -8.391 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -7.290 -4.296 -5.358 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -7.986 -4.818 -6.896 1.00 0.00 H new ATOM 853 N THR A 60 1.406 -3.486 -4.730 1.00 0.00 N ATOM 854 CA THR A 60 1.741 -2.052 -4.842 1.00 0.00 C ATOM 855 C THR A 60 3.248 -1.788 -4.689 1.00 0.00 C ATOM 856 O THR A 60 4.064 -2.636 -5.049 1.00 0.00 O ATOM 857 CB THR A 60 0.955 -1.282 -3.797 1.00 0.00 C ATOM 858 OG1 THR A 60 0.300 -2.177 -2.917 1.00 0.00 O ATOM 859 CG2 THR A 60 -0.089 -0.371 -4.410 1.00 0.00 C ATOM 0 H THR A 60 2.210 -4.112 -4.686 1.00 0.00 H new ATOM 0 HA THR A 60 1.469 -1.714 -5.842 1.00 0.00 H new ATOM 0 HB THR A 60 1.678 -0.668 -3.259 1.00 0.00 H new ATOM 0 HG1 THR A 60 0.956 -2.792 -2.528 1.00 0.00 H new ATOM 0 HG21 THR A 60 -0.622 0.156 -3.619 1.00 0.00 H new ATOM 0 HG22 THR A 60 0.398 0.353 -5.063 1.00 0.00 H new ATOM 0 HG23 THR A 60 -0.795 -0.965 -4.990 1.00 0.00 H new ATOM 867 N THR A 61 3.623 -0.598 -4.177 1.00 0.00 N ATOM 868 CA THR A 61 5.045 -0.260 -4.029 1.00 0.00 C ATOM 869 C THR A 61 5.284 0.832 -2.955 1.00 0.00 C ATOM 870 O THR A 61 4.362 1.207 -2.222 1.00 0.00 O ATOM 871 CB THR A 61 5.567 0.227 -5.382 1.00 0.00 C ATOM 872 OG1 THR A 61 6.976 0.375 -5.384 1.00 0.00 O ATOM 873 CG2 THR A 61 4.951 1.546 -5.810 1.00 0.00 C ATOM 0 H THR A 61 2.975 0.127 -3.867 1.00 0.00 H new ATOM 0 HA THR A 61 5.577 -1.153 -3.700 1.00 0.00 H new ATOM 0 HB THR A 61 5.275 -0.547 -6.092 1.00 0.00 H new ATOM 0 HG1 THR A 61 7.271 0.686 -6.265 1.00 0.00 H new ATOM 0 HG21 THR A 61 5.359 1.842 -6.777 1.00 0.00 H new ATOM 0 HG22 THR A 61 3.870 1.433 -5.892 1.00 0.00 H new ATOM 0 HG23 THR A 61 5.181 2.312 -5.070 1.00 0.00 H new ATOM 881 N CYS A 62 6.530 1.351 -2.878 1.00 0.00 N ATOM 882 CA CYS A 62 6.887 2.396 -1.913 1.00 0.00 C ATOM 883 C CYS A 62 8.232 3.021 -2.292 1.00 0.00 C ATOM 884 O CYS A 62 9.042 2.400 -2.979 1.00 0.00 O ATOM 885 CB CYS A 62 6.974 1.814 -0.499 1.00 0.00 C ATOM 886 SG CYS A 62 7.655 2.971 0.740 1.00 0.00 S ATOM 0 H CYS A 62 7.301 1.057 -3.477 1.00 0.00 H new ATOM 0 HA CYS A 62 6.112 3.162 -1.933 1.00 0.00 H new ATOM 0 HB2 CYS A 62 5.978 1.504 -0.183 1.00 0.00 H new ATOM 0 HB3 CYS A 62 7.594 0.918 -0.524 1.00 0.00 H new ATOM 891 N ILE A 63 8.462 4.249 -1.838 1.00 0.00 N ATOM 892 CA ILE A 63 9.710 4.957 -2.126 1.00 0.00 C ATOM 893 C ILE A 63 10.025 5.965 -1.024 1.00 0.00 C ATOM 894 O ILE A 63 9.167 6.273 -0.196 1.00 0.00 O ATOM 895 CB ILE A 63 9.648 5.701 -3.477 1.00 0.00 C ATOM 896 CG1 ILE A 63 8.199 6.058 -3.831 1.00 0.00 C ATOM 897 CG2 ILE A 63 10.295 4.869 -4.576 1.00 0.00 C ATOM 898 CD1 ILE A 63 7.395 4.903 -4.398 1.00 0.00 C ATOM 0 H ILE A 63 7.801 4.777 -1.268 1.00 0.00 H new ATOM 0 HA ILE A 63 10.496 4.203 -2.176 1.00 0.00 H new ATOM 0 HB ILE A 63 10.209 6.631 -3.387 1.00 0.00 H new ATOM 0 HG12 ILE A 63 7.699 6.429 -2.936 1.00 0.00 H new ATOM 0 HG13 ILE A 63 8.204 6.873 -4.555 1.00 0.00 H new ATOM 0 HG21 ILE A 63 10.242 5.410 -5.521 1.00 0.00 H new ATOM 0 HG22 ILE A 63 11.339 4.681 -4.324 1.00 0.00 H new ATOM 0 HG23 ILE A 63 9.768 3.919 -4.671 1.00 0.00 H new ATOM 0 HD11 ILE A 63 6.383 5.239 -4.621 1.00 0.00 H new ATOM 0 HD12 ILE A 63 7.868 4.544 -5.312 1.00 0.00 H new ATOM 0 HD13 ILE A 63 7.356 4.094 -3.668 1.00 0.00 H new ATOM 910 N PRO A 64 11.261 6.502 -0.994 1.00 0.00 N ATOM 911 CA PRO A 64 11.664 7.482 0.019 1.00 0.00 C ATOM 912 C PRO A 64 10.694 8.642 0.114 1.00 0.00 C ATOM 913 O PRO A 64 10.586 9.311 1.140 1.00 0.00 O ATOM 914 CB PRO A 64 13.050 7.955 -0.443 1.00 0.00 C ATOM 915 CG PRO A 64 13.200 7.448 -1.841 1.00 0.00 C ATOM 916 CD PRO A 64 12.356 6.209 -1.928 1.00 0.00 C ATOM 0 HA PRO A 64 11.678 7.046 1.018 1.00 0.00 H new ATOM 0 HB2 PRO A 64 13.125 9.042 -0.410 1.00 0.00 H new ATOM 0 HB3 PRO A 64 13.834 7.561 0.203 1.00 0.00 H new ATOM 0 HG2 PRO A 64 12.871 8.195 -2.564 1.00 0.00 H new ATOM 0 HG3 PRO A 64 14.243 7.225 -2.065 1.00 0.00 H new ATOM 0 HD2 PRO A 64 11.990 6.038 -2.940 1.00 0.00 H new ATOM 0 HD3 PRO A 64 12.912 5.318 -1.635 1.00 0.00 H new ATOM 924 N TYR A 65 9.999 8.857 -0.973 1.00 0.00 N ATOM 925 CA TYR A 65 9.007 9.924 -1.081 1.00 0.00 C ATOM 926 C TYR A 65 8.463 9.962 -2.511 1.00 0.00 C ATOM 927 O TYR A 65 8.318 8.921 -3.152 1.00 0.00 O ATOM 928 CB TYR A 65 9.633 11.269 -0.665 1.00 0.00 C ATOM 929 CG TYR A 65 9.335 11.659 0.772 1.00 0.00 C ATOM 930 CD1 TYR A 65 8.135 11.301 1.379 1.00 0.00 C ATOM 931 CD2 TYR A 65 10.255 12.381 1.522 1.00 0.00 C ATOM 932 CE1 TYR A 65 7.863 11.648 2.686 1.00 0.00 C ATOM 933 CE2 TYR A 65 9.988 12.733 2.833 1.00 0.00 C ATOM 934 CZ TYR A 65 8.791 12.363 3.410 1.00 0.00 C ATOM 935 OH TYR A 65 8.521 12.706 4.715 1.00 0.00 O ATOM 0 H TYR A 65 10.098 8.299 -1.821 1.00 0.00 H new ATOM 0 HA TYR A 65 8.173 9.733 -0.406 1.00 0.00 H new ATOM 0 HB2 TYR A 65 10.713 11.215 -0.802 1.00 0.00 H new ATOM 0 HB3 TYR A 65 9.266 12.052 -1.329 1.00 0.00 H new ATOM 0 HD1 TYR A 65 7.403 10.741 0.816 1.00 0.00 H new ATOM 0 HD2 TYR A 65 11.194 12.672 1.074 1.00 0.00 H new ATOM 0 HE1 TYR A 65 6.926 11.360 3.140 1.00 0.00 H new ATOM 0 HE2 TYR A 65 10.714 13.295 3.402 1.00 0.00 H new ATOM 0 HH TYR A 65 8.202 11.917 5.201 1.00 0.00 H new