USER MOD reduce.3.24.130724 H: found=0, std=0, add=405, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 397 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 16 CYS SG : rot 37:sc= -0.323 USER MOD Set 1.2: A 34 CYS SG : rot -100:sc= 1.42 USER MOD Set 1.3: A 38 TYR OH : rot -112:sc= 0.0329 USER MOD Set 1.4: A 43 CYS SG : rot -78:sc= -0.642! USER MOD Set 2.1: A 8 CYS SG : rot 142:sc= -1.35 USER MOD Set 2.2: A 15 TYR OH : rot 93:sc= -0.701 USER MOD Set 2.3: A 21 CYS SG : rot 11:sc= 0.829! USER MOD Single : A 1 ARG N :NH3+ -144:sc= -0.448 (180deg=-2.34!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.19 X(o=-0.19,f=-0.69) USER MOD Single : A 6 SER OG : rot 92:sc= 0.553 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.0373 X(o=-0.037,f=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 178:sc= 0.00724 (180deg=-0.00258) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= 0.314 K(o=0.31,f=-4.5!) USER MOD Single : A 29 THR OG1 : rot 83:sc= 0.0849 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 44:sc= 0.413 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.581 17.745 -10.080 1.00 0.00 N ATOM 2 CA ARG A 1 5.245 16.773 -9.165 1.00 0.00 C ATOM 3 C ARG A 1 4.653 15.375 -9.359 1.00 0.00 C ATOM 4 O ARG A 1 3.500 15.131 -9.063 1.00 0.00 O ATOM 5 CB ARG A 1 4.948 17.290 -7.756 1.00 0.00 C ATOM 6 CG ARG A 1 5.465 18.723 -7.619 1.00 0.00 C ATOM 7 CD ARG A 1 4.776 19.403 -6.435 1.00 0.00 C ATOM 8 NE ARG A 1 5.436 18.833 -5.227 1.00 0.00 N ATOM 9 CZ ARG A 1 4.798 18.800 -4.089 1.00 0.00 C ATOM 10 NH1 ARG A 1 4.522 19.912 -3.464 1.00 0.00 N ATOM 11 NH2 ARG A 1 4.437 17.656 -3.576 1.00 0.00 N ATOM 0 H1 ARG A 1 5.278 18.442 -10.411 1.00 0.00 H new ATOM 0 H2 ARG A 1 4.184 17.238 -10.896 1.00 0.00 H new ATOM 0 H3 ARG A 1 3.817 18.235 -9.571 1.00 0.00 H new ATOM 0 HA ARG A 1 6.316 16.693 -9.353 1.00 0.00 H new ATOM 0 HB2 ARG A 1 3.875 17.259 -7.564 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.423 16.648 -7.014 1.00 0.00 H new ATOM 0 HG2 ARG A 1 6.545 18.719 -7.471 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.271 19.280 -8.535 1.00 0.00 H new ATOM 0 HD2 ARG A 1 4.896 20.486 -6.477 1.00 0.00 H new ATOM 0 HD3 ARG A 1 3.705 19.201 -6.432 1.00 0.00 H new ATOM 0 HE ARG A 1 6.387 18.469 -5.289 1.00 0.00 H new ATOM 0 HH11 ARG A 1 4.805 20.806 -3.865 1.00 0.00 H new ATOM 0 HH12 ARG A 1 4.023 19.887 -2.575 1.00 0.00 H new ATOM 0 HH21 ARG A 1 4.653 16.787 -4.064 1.00 0.00 H new ATOM 0 HH22 ARG A 1 3.938 17.631 -2.687 1.00 0.00 H new ATOM 27 N LYS A 2 5.433 14.455 -9.857 1.00 0.00 N ATOM 28 CA LYS A 2 4.914 13.072 -10.071 1.00 0.00 C ATOM 29 C LYS A 2 4.176 12.586 -8.820 1.00 0.00 C ATOM 30 O LYS A 2 4.769 12.379 -7.780 1.00 0.00 O ATOM 31 CB LYS A 2 6.155 12.219 -10.328 1.00 0.00 C ATOM 32 CG LYS A 2 6.335 12.023 -11.834 1.00 0.00 C ATOM 33 CD LYS A 2 7.810 12.198 -12.200 1.00 0.00 C ATOM 34 CE LYS A 2 8.275 11.004 -13.036 1.00 0.00 C ATOM 35 NZ LYS A 2 8.128 11.446 -14.450 1.00 0.00 N ATOM 0 H LYS A 2 6.406 14.600 -10.125 1.00 0.00 H new ATOM 0 HA LYS A 2 4.206 13.019 -10.898 1.00 0.00 H new ATOM 0 HB2 LYS A 2 7.036 12.702 -9.905 1.00 0.00 H new ATOM 0 HB3 LYS A 2 6.054 11.253 -9.834 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.993 11.030 -12.125 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.726 12.743 -12.380 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.949 13.123 -12.759 1.00 0.00 H new ATOM 0 HD3 LYS A 2 8.413 12.279 -11.295 1.00 0.00 H new ATOM 0 HE2 LYS A 2 9.308 10.742 -12.809 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.670 10.120 -12.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.428 10.680 -15.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.133 11.683 -14.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.720 12.285 -14.615 1.00 0.00 H new ATOM 49 N GLY A 3 2.888 12.401 -8.913 1.00 0.00 N ATOM 50 CA GLY A 3 2.115 11.928 -7.731 1.00 0.00 C ATOM 51 C GLY A 3 1.996 13.063 -6.713 1.00 0.00 C ATOM 52 O GLY A 3 2.982 13.621 -6.273 1.00 0.00 O ATOM 0 H GLY A 3 2.337 12.557 -9.757 1.00 0.00 H new ATOM 0 HA2 GLY A 3 1.124 11.597 -8.040 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.611 11.069 -7.278 1.00 0.00 H new ATOM 56 N HIS A 4 0.797 13.411 -6.334 1.00 0.00 N ATOM 57 CA HIS A 4 0.618 14.513 -5.345 1.00 0.00 C ATOM 58 C HIS A 4 -0.423 14.119 -4.294 1.00 0.00 C ATOM 59 O HIS A 4 -1.503 14.675 -4.237 1.00 0.00 O ATOM 60 CB HIS A 4 0.128 15.705 -6.165 1.00 0.00 C ATOM 61 CG HIS A 4 0.368 16.975 -5.394 1.00 0.00 C ATOM 62 ND1 HIS A 4 0.833 16.970 -4.090 1.00 0.00 N ATOM 63 CD2 HIS A 4 0.209 18.297 -5.732 1.00 0.00 C ATOM 64 CE1 HIS A 4 0.938 18.252 -3.692 1.00 0.00 C ATOM 65 NE2 HIS A 4 0.571 19.101 -4.655 1.00 0.00 N ATOM 0 H HIS A 4 -0.066 12.981 -6.666 1.00 0.00 H new ATOM 0 HA HIS A 4 1.539 14.739 -4.808 1.00 0.00 H new ATOM 0 HB2 HIS A 4 0.651 15.743 -7.121 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -0.934 15.596 -6.387 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -0.143 18.657 -6.687 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.278 18.556 -2.713 1.00 0.00 H new ATOM 0 HE2 HIS A 4 0.559 20.120 -4.611 1.00 0.00 H new ATOM 73 N PHE A 5 -0.109 13.167 -3.461 1.00 0.00 N ATOM 74 CA PHE A 5 -1.080 12.742 -2.412 1.00 0.00 C ATOM 75 C PHE A 5 -0.336 12.399 -1.116 1.00 0.00 C ATOM 76 O PHE A 5 0.555 13.112 -0.699 1.00 0.00 O ATOM 77 CB PHE A 5 -1.773 11.508 -2.995 1.00 0.00 C ATOM 78 CG PHE A 5 -2.415 11.870 -4.312 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.553 12.684 -4.334 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.873 11.391 -5.511 1.00 0.00 C ATOM 81 CE1 PHE A 5 -4.150 13.020 -5.554 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.470 11.728 -6.732 1.00 0.00 C ATOM 83 CZ PHE A 5 -3.609 12.543 -6.754 1.00 0.00 C ATOM 0 H PHE A 5 0.778 12.664 -3.460 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.797 13.524 -2.161 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.050 10.705 -3.139 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.527 11.138 -2.300 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.971 13.053 -3.409 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.995 10.762 -5.494 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.029 13.648 -5.570 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.052 11.359 -7.657 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.069 12.803 -7.696 1.00 0.00 H new ATOM 93 N SER A 6 -0.689 11.318 -0.473 1.00 0.00 N ATOM 94 CA SER A 6 0.006 10.948 0.793 1.00 0.00 C ATOM 95 C SER A 6 0.269 9.441 0.832 1.00 0.00 C ATOM 96 O SER A 6 -0.620 8.639 0.619 1.00 0.00 O ATOM 97 CB SER A 6 -0.958 11.352 1.909 1.00 0.00 C ATOM 98 OG SER A 6 -1.926 12.253 1.391 1.00 0.00 O ATOM 0 H SER A 6 -1.426 10.678 -0.769 1.00 0.00 H new ATOM 0 HA SER A 6 0.973 11.442 0.891 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.449 10.469 2.318 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.410 11.820 2.727 1.00 0.00 H new ATOM 0 HG SER A 6 -2.707 11.750 1.080 1.00 0.00 H new ATOM 104 N ARG A 7 1.483 9.049 1.105 1.00 0.00 N ATOM 105 CA ARG A 7 1.801 7.593 1.160 1.00 0.00 C ATOM 106 C ARG A 7 1.501 7.040 2.554 1.00 0.00 C ATOM 107 O ARG A 7 1.728 7.693 3.554 1.00 0.00 O ATOM 108 CB ARG A 7 3.298 7.504 0.858 1.00 0.00 C ATOM 109 CG ARG A 7 3.819 6.123 1.260 1.00 0.00 C ATOM 110 CD ARG A 7 4.795 6.264 2.429 1.00 0.00 C ATOM 111 NE ARG A 7 5.955 5.403 2.066 1.00 0.00 N ATOM 112 CZ ARG A 7 6.815 5.048 2.980 1.00 0.00 C ATOM 113 NH1 ARG A 7 7.602 5.939 3.516 1.00 0.00 N ATOM 114 NH2 ARG A 7 6.887 3.801 3.359 1.00 0.00 N ATOM 0 H ARG A 7 2.268 9.673 1.292 1.00 0.00 H new ATOM 0 HA ARG A 7 1.207 7.013 0.454 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.476 7.677 -0.203 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.836 8.280 1.402 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.987 5.478 1.543 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.316 5.650 0.413 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.100 7.301 2.566 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.340 5.940 3.365 1.00 0.00 H new ATOM 0 HE ARG A 7 6.077 5.091 1.103 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.545 6.914 3.220 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.275 5.661 4.231 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.271 3.104 2.940 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.560 3.523 4.074 1.00 0.00 H new ATOM 128 N CYS A 8 0.993 5.842 2.632 1.00 0.00 N ATOM 129 CA CYS A 8 0.680 5.250 3.965 1.00 0.00 C ATOM 130 C CYS A 8 1.962 4.731 4.624 1.00 0.00 C ATOM 131 O CYS A 8 2.697 3.966 4.032 1.00 0.00 O ATOM 132 CB CYS A 8 -0.277 4.095 3.672 1.00 0.00 C ATOM 133 SG CYS A 8 -1.977 4.715 3.630 1.00 0.00 S ATOM 0 H CYS A 8 0.781 5.246 1.832 1.00 0.00 H new ATOM 0 HA CYS A 8 0.242 5.977 4.648 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.024 3.632 2.718 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.179 3.324 4.436 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.638 4.107 2.690 1.00 0.00 H new ATOM 138 N PRO A 9 2.189 5.170 5.833 1.00 0.00 N ATOM 139 CA PRO A 9 3.395 4.744 6.582 1.00 0.00 C ATOM 140 C PRO A 9 3.239 3.300 7.069 1.00 0.00 C ATOM 141 O PRO A 9 2.150 2.848 7.363 1.00 0.00 O ATOM 142 CB PRO A 9 3.446 5.713 7.760 1.00 0.00 C ATOM 143 CG PRO A 9 2.034 6.168 7.951 1.00 0.00 C ATOM 144 CD PRO A 9 1.353 6.093 6.609 1.00 0.00 C ATOM 0 HA PRO A 9 4.303 4.765 5.980 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.827 5.224 8.656 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.106 6.554 7.550 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.522 5.537 8.677 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.008 7.186 8.339 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.331 5.724 6.701 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.297 7.073 6.136 1.00 0.00 H new ATOM 152 N LYS A 10 4.319 2.574 7.159 1.00 0.00 N ATOM 153 CA LYS A 10 4.232 1.161 7.628 1.00 0.00 C ATOM 154 C LYS A 10 3.623 1.108 9.031 1.00 0.00 C ATOM 155 O LYS A 10 2.975 0.148 9.402 1.00 0.00 O ATOM 156 CB LYS A 10 5.677 0.662 7.651 1.00 0.00 C ATOM 157 CG LYS A 10 5.692 -0.867 7.686 1.00 0.00 C ATOM 158 CD LYS A 10 6.897 -1.384 6.898 1.00 0.00 C ATOM 159 CE LYS A 10 7.836 -2.143 7.838 1.00 0.00 C ATOM 160 NZ LYS A 10 9.141 -2.192 7.121 1.00 0.00 N ATOM 0 H LYS A 10 5.258 2.898 6.928 1.00 0.00 H new ATOM 0 HA LYS A 10 3.600 0.549 6.984 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.210 1.021 6.771 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.196 1.061 8.523 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.741 -1.217 8.717 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.769 -1.260 7.259 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.564 -2.039 6.093 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.425 -0.551 6.434 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.931 -1.634 8.797 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.462 -3.145 8.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.838 -2.698 7.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.021 -2.688 6.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.476 -1.224 6.943 1.00 0.00 H new ATOM 174 N GLN A 11 3.827 2.131 9.815 1.00 0.00 N ATOM 175 CA GLN A 11 3.262 2.141 11.194 1.00 0.00 C ATOM 176 C GLN A 11 1.732 2.068 11.144 1.00 0.00 C ATOM 177 O GLN A 11 1.102 1.478 11.998 1.00 0.00 O ATOM 178 CB GLN A 11 3.716 3.471 11.798 1.00 0.00 C ATOM 179 CG GLN A 11 5.218 3.417 12.082 1.00 0.00 C ATOM 180 CD GLN A 11 5.877 4.709 11.597 1.00 0.00 C ATOM 181 OE1 GLN A 11 6.162 5.591 12.381 1.00 0.00 O ATOM 182 NE2 GLN A 11 6.133 4.858 10.325 1.00 0.00 N ATOM 0 H GLN A 11 4.361 2.961 9.560 1.00 0.00 H new ATOM 0 HA GLN A 11 3.599 1.288 11.783 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.494 4.289 11.112 1.00 0.00 H new ATOM 0 HB3 GLN A 11 3.168 3.670 12.719 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.392 3.286 13.150 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.663 2.558 11.579 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.894 4.117 9.666 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.572 5.715 9.990 1.00 0.00 H new ATOM 191 N TYR A 12 1.132 2.665 10.150 1.00 0.00 N ATOM 192 CA TYR A 12 -0.356 2.630 10.050 1.00 0.00 C ATOM 193 C TYR A 12 -0.795 1.588 9.017 1.00 0.00 C ATOM 194 O TYR A 12 -1.959 1.483 8.685 1.00 0.00 O ATOM 195 CB TYR A 12 -0.756 4.035 9.599 1.00 0.00 C ATOM 196 CG TYR A 12 -0.974 4.911 10.810 1.00 0.00 C ATOM 197 CD1 TYR A 12 -2.050 4.660 11.670 1.00 0.00 C ATOM 198 CD2 TYR A 12 -0.100 5.973 11.071 1.00 0.00 C ATOM 199 CE1 TYR A 12 -2.251 5.471 12.793 1.00 0.00 C ATOM 200 CE2 TYR A 12 -0.303 6.785 12.194 1.00 0.00 C ATOM 201 CZ TYR A 12 -1.378 6.534 13.055 1.00 0.00 C ATOM 202 OH TYR A 12 -1.578 7.333 14.162 1.00 0.00 O ATOM 0 H TYR A 12 1.606 3.174 9.404 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.826 2.356 10.994 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.022 4.460 8.965 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.666 3.991 9.001 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -2.724 3.841 11.467 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.730 6.166 10.407 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.080 5.277 13.458 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.370 7.605 12.396 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.883 8.023 14.197 1.00 0.00 H new ATOM 212 N LYS A 13 0.126 0.818 8.508 1.00 0.00 N ATOM 213 CA LYS A 13 -0.244 -0.217 7.499 1.00 0.00 C ATOM 214 C LYS A 13 -0.679 -1.504 8.202 1.00 0.00 C ATOM 215 O LYS A 13 -0.090 -2.551 8.023 1.00 0.00 O ATOM 216 CB LYS A 13 1.031 -0.460 6.689 1.00 0.00 C ATOM 217 CG LYS A 13 0.791 -0.076 5.227 1.00 0.00 C ATOM 218 CD LYS A 13 2.102 -0.199 4.448 1.00 0.00 C ATOM 219 CE LYS A 13 2.382 1.111 3.710 1.00 0.00 C ATOM 220 NZ LYS A 13 3.585 0.833 2.876 1.00 0.00 N ATOM 0 H LYS A 13 1.117 0.859 8.746 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.073 0.102 6.868 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.852 0.127 7.100 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.323 -1.508 6.757 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.032 -0.725 4.789 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.412 0.944 5.165 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.922 -0.427 5.129 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.039 -1.023 3.737 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.533 1.406 3.093 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.566 1.927 4.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.819 1.676 2.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.388 0.594 3.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.389 0.035 2.239 1.00 0.00 H new ATOM 234 N HIS A 14 -1.716 -1.443 8.990 1.00 0.00 N ATOM 235 CA HIS A 14 -2.173 -2.671 9.696 1.00 0.00 C ATOM 236 C HIS A 14 -3.106 -3.459 8.784 1.00 0.00 C ATOM 237 O HIS A 14 -3.311 -4.644 8.959 1.00 0.00 O ATOM 238 CB HIS A 14 -2.919 -2.166 10.933 1.00 0.00 C ATOM 239 CG HIS A 14 -1.965 -2.075 12.092 1.00 0.00 C ATOM 240 ND1 HIS A 14 -1.549 -3.195 12.796 1.00 0.00 N ATOM 241 CD2 HIS A 14 -1.335 -1.006 12.681 1.00 0.00 C ATOM 242 CE1 HIS A 14 -0.706 -2.778 13.758 1.00 0.00 C ATOM 243 NE2 HIS A 14 -0.541 -1.452 13.732 1.00 0.00 N ATOM 0 H HIS A 14 -2.263 -0.602 9.175 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.351 -3.333 9.970 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.358 -1.189 10.732 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.740 -2.840 11.176 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.440 0.024 12.375 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.222 -3.435 14.465 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.042 -0.888 14.350 1.00 0.00 H new ATOM 251 N TYR A 15 -3.645 -2.816 7.788 1.00 0.00 N ATOM 252 CA TYR A 15 -4.533 -3.534 6.839 1.00 0.00 C ATOM 253 C TYR A 15 -3.693 -4.084 5.681 1.00 0.00 C ATOM 254 O TYR A 15 -4.197 -4.742 4.793 1.00 0.00 O ATOM 255 CB TYR A 15 -5.532 -2.489 6.338 1.00 0.00 C ATOM 256 CG TYR A 15 -4.793 -1.269 5.843 1.00 0.00 C ATOM 257 CD1 TYR A 15 -4.008 -1.344 4.686 1.00 0.00 C ATOM 258 CD2 TYR A 15 -4.899 -0.058 6.539 1.00 0.00 C ATOM 259 CE1 TYR A 15 -3.327 -0.210 4.227 1.00 0.00 C ATOM 260 CE2 TYR A 15 -4.218 1.076 6.080 1.00 0.00 C ATOM 261 CZ TYR A 15 -3.432 1.000 4.924 1.00 0.00 C ATOM 262 OH TYR A 15 -2.762 2.118 4.471 1.00 0.00 O ATOM 0 H TYR A 15 -3.508 -1.825 7.591 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.047 -4.376 7.302 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.139 -2.908 5.535 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.214 -2.211 7.141 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.928 -2.277 4.148 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.506 0.001 7.430 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.721 -0.269 3.335 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.299 2.009 6.618 1.00 0.00 H new ATOM 0 HH TYR A 15 -3.352 2.639 3.887 1.00 0.00 H new ATOM 272 N CYS A 16 -2.408 -3.817 5.685 1.00 0.00 N ATOM 273 CA CYS A 16 -1.539 -4.325 4.585 1.00 0.00 C ATOM 274 C CYS A 16 -0.073 -4.327 5.027 1.00 0.00 C ATOM 275 O CYS A 16 0.556 -3.291 5.125 1.00 0.00 O ATOM 276 CB CYS A 16 -1.750 -3.347 3.427 1.00 0.00 C ATOM 277 SG CYS A 16 -3.133 -3.911 2.405 1.00 0.00 S ATOM 0 H CYS A 16 -1.929 -3.271 6.401 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.787 -5.348 4.303 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.953 -2.348 3.813 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.844 -3.278 2.825 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.055 -4.421 3.166 1.00 0.00 H new ATOM 282 N ILE A 17 0.476 -5.479 5.295 1.00 0.00 N ATOM 283 CA ILE A 17 1.901 -5.541 5.731 1.00 0.00 C ATOM 284 C ILE A 17 2.830 -5.475 4.515 1.00 0.00 C ATOM 285 O ILE A 17 3.593 -4.544 4.352 1.00 0.00 O ATOM 286 CB ILE A 17 2.042 -6.889 6.439 1.00 0.00 C ATOM 287 CG1 ILE A 17 0.907 -7.054 7.455 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.386 -6.946 7.167 1.00 0.00 C ATOM 289 CD1 ILE A 17 1.017 -5.970 8.527 1.00 0.00 C ATOM 0 H ILE A 17 0.001 -6.380 5.231 1.00 0.00 H new ATOM 0 HA ILE A 17 2.169 -4.709 6.382 1.00 0.00 H new ATOM 0 HB ILE A 17 1.992 -7.691 5.703 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.058 -6.986 6.952 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.958 -8.041 7.915 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.486 -7.907 7.672 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.195 -6.828 6.446 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.436 -6.143 7.903 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.209 -6.089 9.249 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.976 -6.059 9.038 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.945 -4.988 8.060 1.00 0.00 H new ATOM 301 N LYS A 18 2.768 -6.459 3.663 1.00 0.00 N ATOM 302 CA LYS A 18 3.643 -6.466 2.455 1.00 0.00 C ATOM 303 C LYS A 18 2.944 -5.762 1.288 1.00 0.00 C ATOM 304 O LYS A 18 2.876 -6.282 0.192 1.00 0.00 O ATOM 305 CB LYS A 18 3.847 -7.944 2.130 1.00 0.00 C ATOM 306 CG LYS A 18 5.340 -8.242 1.991 1.00 0.00 C ATOM 307 CD LYS A 18 5.650 -9.588 2.646 1.00 0.00 C ATOM 308 CE LYS A 18 6.814 -9.423 3.627 1.00 0.00 C ATOM 309 NZ LYS A 18 6.173 -9.299 4.966 1.00 0.00 N ATOM 0 H LYS A 18 2.147 -7.263 3.750 1.00 0.00 H new ATOM 0 HA LYS A 18 4.585 -5.944 2.626 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.415 -8.562 2.917 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.329 -8.197 1.205 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.622 -8.263 0.938 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.926 -7.452 2.462 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.770 -9.961 3.169 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.904 -10.325 1.884 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.487 -10.280 3.589 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.408 -8.540 3.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.907 -9.183 5.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.543 -8.471 4.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.620 -10.157 5.167 1.00 0.00 H new ATOM 323 N GLY A 19 2.422 -4.588 1.511 1.00 0.00 N ATOM 324 CA GLY A 19 1.730 -3.866 0.408 1.00 0.00 C ATOM 325 C GLY A 19 1.811 -2.357 0.644 1.00 0.00 C ATOM 326 O GLY A 19 2.309 -1.902 1.654 1.00 0.00 O ATOM 0 H GLY A 19 2.445 -4.099 2.406 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.189 -4.119 -0.548 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.687 -4.179 0.354 1.00 0.00 H new ATOM 330 N ARG A 20 1.321 -1.580 -0.282 1.00 0.00 N ATOM 331 CA ARG A 20 1.365 -0.100 -0.117 1.00 0.00 C ATOM 332 C ARG A 20 -0.050 0.479 -0.210 1.00 0.00 C ATOM 333 O ARG A 20 -0.939 -0.122 -0.779 1.00 0.00 O ATOM 334 CB ARG A 20 2.229 0.403 -1.274 1.00 0.00 C ATOM 335 CG ARG A 20 3.539 0.975 -0.727 1.00 0.00 C ATOM 336 CD ARG A 20 4.075 2.036 -1.690 1.00 0.00 C ATOM 337 NE ARG A 20 4.598 1.270 -2.855 1.00 0.00 N ATOM 338 CZ ARG A 20 5.847 1.398 -3.213 1.00 0.00 C ATOM 339 NH1 ARG A 20 6.354 2.586 -3.394 1.00 0.00 N ATOM 340 NH2 ARG A 20 6.587 0.338 -3.387 1.00 0.00 N ATOM 0 H ARG A 20 0.891 -1.907 -1.147 1.00 0.00 H new ATOM 0 HA ARG A 20 1.770 0.198 0.850 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.438 -0.413 -1.966 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.693 1.168 -1.835 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.374 1.413 0.258 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.272 0.178 -0.603 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.289 2.727 -1.993 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.860 2.631 -1.224 1.00 0.00 H new ATOM 0 HE ARG A 20 3.980 0.645 -3.373 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.775 3.414 -3.256 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.330 2.687 -3.674 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.190 -0.590 -3.243 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.563 0.438 -3.667 1.00 0.00 H new ATOM 354 N CYS A 21 -0.267 1.639 0.345 1.00 0.00 N ATOM 355 CA CYS A 21 -1.627 2.246 0.286 1.00 0.00 C ATOM 356 C CYS A 21 -1.526 3.759 0.073 1.00 0.00 C ATOM 357 O CYS A 21 -0.962 4.473 0.876 1.00 0.00 O ATOM 358 CB CYS A 21 -2.257 1.939 1.644 1.00 0.00 C ATOM 359 SG CYS A 21 -3.891 2.710 1.739 1.00 0.00 S ATOM 0 H CYS A 21 0.436 2.192 0.836 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.219 1.849 -0.539 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.343 0.861 1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.620 2.313 2.445 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.235 3.144 0.563 1.00 0.00 H new ATOM 364 N ARG A 22 -2.075 4.251 -1.004 1.00 0.00 N ATOM 365 CA ARG A 22 -2.016 5.718 -1.269 1.00 0.00 C ATOM 366 C ARG A 22 -3.303 6.387 -0.780 1.00 0.00 C ATOM 367 O ARG A 22 -4.362 6.209 -1.349 1.00 0.00 O ATOM 368 CB ARG A 22 -1.888 5.843 -2.787 1.00 0.00 C ATOM 369 CG ARG A 22 -0.753 4.945 -3.282 1.00 0.00 C ATOM 370 CD ARG A 22 -0.253 5.451 -4.636 1.00 0.00 C ATOM 371 NE ARG A 22 1.070 6.071 -4.350 1.00 0.00 N ATOM 372 CZ ARG A 22 1.512 7.042 -5.102 1.00 0.00 C ATOM 373 NH1 ARG A 22 1.097 7.155 -6.334 1.00 0.00 N ATOM 374 NH2 ARG A 22 2.369 7.900 -4.621 1.00 0.00 N ATOM 0 H ARG A 22 -2.562 3.701 -1.712 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.187 6.202 -0.753 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.825 5.559 -3.266 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.691 6.879 -3.061 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.063 4.942 -2.560 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.102 3.917 -3.373 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.160 4.635 -5.353 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.944 6.176 -5.066 1.00 0.00 H new ATOM 0 HE ARG A 22 1.631 5.737 -3.566 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.427 6.484 -6.710 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.443 7.914 -6.921 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.693 7.812 -3.658 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.715 8.659 -5.208 1.00 0.00 H new ATOM 388 N PHE A 23 -3.222 7.152 0.274 1.00 0.00 N ATOM 389 CA PHE A 23 -4.443 7.826 0.801 1.00 0.00 C ATOM 390 C PHE A 23 -4.529 9.262 0.279 1.00 0.00 C ATOM 391 O PHE A 23 -3.812 10.138 0.723 1.00 0.00 O ATOM 392 CB PHE A 23 -4.274 7.817 2.319 1.00 0.00 C ATOM 393 CG PHE A 23 -5.628 7.933 2.978 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.475 8.997 2.653 1.00 0.00 C ATOM 395 CD2 PHE A 23 -6.034 6.975 3.915 1.00 0.00 C ATOM 396 CE1 PHE A 23 -7.731 9.104 3.263 1.00 0.00 C ATOM 397 CE2 PHE A 23 -7.289 7.081 4.526 1.00 0.00 C ATOM 398 CZ PHE A 23 -8.137 8.146 4.200 1.00 0.00 C ATOM 0 H PHE A 23 -2.364 7.340 0.793 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.358 7.323 0.488 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.782 6.897 2.635 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.635 8.644 2.629 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.161 9.736 1.931 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.379 6.154 4.166 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.386 9.925 3.011 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.603 6.342 5.248 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.105 8.229 4.672 1.00 0.00 H new ATOM 408 N VAL A 24 -5.405 9.515 -0.655 1.00 0.00 N ATOM 409 CA VAL A 24 -5.537 10.898 -1.196 1.00 0.00 C ATOM 410 C VAL A 24 -6.464 11.723 -0.300 1.00 0.00 C ATOM 411 O VAL A 24 -7.643 11.443 -0.186 1.00 0.00 O ATOM 412 CB VAL A 24 -6.147 10.725 -2.586 1.00 0.00 C ATOM 413 CG1 VAL A 24 -6.317 12.095 -3.243 1.00 0.00 C ATOM 414 CG2 VAL A 24 -5.221 9.860 -3.444 1.00 0.00 C ATOM 0 H VAL A 24 -6.034 8.825 -1.066 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.582 11.421 -1.236 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.120 10.241 -2.498 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -6.752 11.971 -4.235 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -6.976 12.712 -2.632 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.345 12.579 -3.331 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -5.655 9.736 -4.436 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.248 10.344 -3.531 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.099 8.883 -2.976 1.00 0.00 H new ATOM 424 N VAL A 25 -5.936 12.734 0.339 1.00 0.00 N ATOM 425 CA VAL A 25 -6.779 13.581 1.234 1.00 0.00 C ATOM 426 C VAL A 25 -7.711 14.467 0.405 1.00 0.00 C ATOM 427 O VAL A 25 -8.917 14.389 0.522 1.00 0.00 O ATOM 428 CB VAL A 25 -5.785 14.435 2.022 1.00 0.00 C ATOM 429 CG1 VAL A 25 -6.545 15.321 3.010 1.00 0.00 C ATOM 430 CG2 VAL A 25 -4.827 13.520 2.790 1.00 0.00 C ATOM 0 H VAL A 25 -4.956 13.010 0.280 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.413 12.984 1.889 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.218 15.062 1.334 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.837 15.930 3.572 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.229 15.971 2.464 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.112 14.695 3.699 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.117 14.126 3.353 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.395 12.894 3.478 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.286 12.887 2.087 1.00 0.00 H new ATOM 440 N ALA A 26 -7.162 15.307 -0.436 1.00 0.00 N ATOM 441 CA ALA A 26 -8.026 16.190 -1.275 1.00 0.00 C ATOM 442 C ALA A 26 -9.209 15.384 -1.809 1.00 0.00 C ATOM 443 O ALA A 26 -10.346 15.615 -1.449 1.00 0.00 O ATOM 444 CB ALA A 26 -7.127 16.652 -2.421 1.00 0.00 C ATOM 0 H ALA A 26 -6.158 15.419 -0.577 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.432 17.035 -0.719 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -7.691 17.308 -3.084 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.272 17.194 -2.017 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.776 15.785 -2.980 1.00 0.00 H new ATOM 450 N GLU A 27 -8.943 14.423 -2.647 1.00 0.00 N ATOM 451 CA GLU A 27 -10.042 13.580 -3.187 1.00 0.00 C ATOM 452 C GLU A 27 -10.153 12.308 -2.343 1.00 0.00 C ATOM 453 O GLU A 27 -9.462 11.340 -2.581 1.00 0.00 O ATOM 454 CB GLU A 27 -9.623 13.244 -4.619 1.00 0.00 C ATOM 455 CG GLU A 27 -10.780 12.552 -5.342 1.00 0.00 C ATOM 456 CD GLU A 27 -11.292 13.452 -6.467 1.00 0.00 C ATOM 457 OE1 GLU A 27 -10.575 13.617 -7.441 1.00 0.00 O ATOM 458 OE2 GLU A 27 -12.392 13.964 -6.336 1.00 0.00 O ATOM 0 H GLU A 27 -8.009 14.185 -2.982 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.011 14.078 -3.165 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.341 14.154 -5.149 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -8.747 12.596 -4.610 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -10.449 11.597 -5.749 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.585 12.337 -4.639 1.00 0.00 H new ATOM 465 N GLN A 28 -11.001 12.322 -1.346 1.00 0.00 N ATOM 466 CA GLN A 28 -11.158 11.130 -0.457 1.00 0.00 C ATOM 467 C GLN A 28 -10.984 9.828 -1.243 1.00 0.00 C ATOM 468 O GLN A 28 -11.926 9.289 -1.790 1.00 0.00 O ATOM 469 CB GLN A 28 -12.580 11.236 0.096 1.00 0.00 C ATOM 470 CG GLN A 28 -12.584 12.154 1.320 1.00 0.00 C ATOM 471 CD GLN A 28 -13.339 13.443 0.991 1.00 0.00 C ATOM 472 OE1 GLN A 28 -13.161 14.012 -0.068 1.00 0.00 O ATOM 473 NE2 GLN A 28 -14.181 13.932 1.862 1.00 0.00 N ATOM 0 H GLN A 28 -11.597 13.115 -1.108 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.406 11.113 0.332 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -13.251 11.628 -0.668 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -12.950 10.248 0.368 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -13.055 11.650 2.164 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -11.561 12.385 1.617 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -14.330 13.454 2.751 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -14.689 14.791 1.653 1.00 0.00 H new ATOM 482 N THR A 29 -9.782 9.317 -1.304 1.00 0.00 N ATOM 483 CA THR A 29 -9.551 8.049 -2.055 1.00 0.00 C ATOM 484 C THR A 29 -8.440 7.228 -1.391 1.00 0.00 C ATOM 485 O THR A 29 -7.312 7.226 -1.845 1.00 0.00 O ATOM 486 CB THR A 29 -9.131 8.487 -3.460 1.00 0.00 C ATOM 487 OG1 THR A 29 -10.274 8.936 -4.175 1.00 0.00 O ATOM 488 CG2 THR A 29 -8.495 7.308 -4.198 1.00 0.00 C ATOM 0 H THR A 29 -8.954 9.722 -0.868 1.00 0.00 H new ATOM 0 HA THR A 29 -10.439 7.417 -2.075 1.00 0.00 H new ATOM 0 HB THR A 29 -8.406 9.298 -3.386 1.00 0.00 H new ATOM 0 HG1 THR A 29 -10.458 9.870 -3.944 1.00 0.00 H new ATOM 0 HG21 THR A 29 -8.197 7.623 -5.198 1.00 0.00 H new ATOM 0 HG22 THR A 29 -7.618 6.965 -3.649 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.216 6.494 -4.274 1.00 0.00 H new ATOM 496 N PRO A 30 -8.804 6.556 -0.333 1.00 0.00 N ATOM 497 CA PRO A 30 -7.835 5.714 0.407 1.00 0.00 C ATOM 498 C PRO A 30 -7.633 4.377 -0.315 1.00 0.00 C ATOM 499 O PRO A 30 -8.281 3.394 -0.011 1.00 0.00 O ATOM 500 CB PRO A 30 -8.511 5.496 1.756 1.00 0.00 C ATOM 501 CG PRO A 30 -9.978 5.656 1.496 1.00 0.00 C ATOM 502 CD PRO A 30 -10.139 6.523 0.271 1.00 0.00 C ATOM 0 HA PRO A 30 -6.849 6.170 0.494 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.288 4.505 2.152 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.161 6.220 2.492 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.446 4.684 1.340 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.470 6.113 2.354 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -10.875 6.106 -0.416 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.480 7.524 0.535 1.00 0.00 H new ATOM 510 N SER A 31 -6.741 4.330 -1.266 1.00 0.00 N ATOM 511 CA SER A 31 -6.505 3.055 -2.004 1.00 0.00 C ATOM 512 C SER A 31 -5.409 2.237 -1.316 1.00 0.00 C ATOM 513 O SER A 31 -4.366 2.752 -0.965 1.00 0.00 O ATOM 514 CB SER A 31 -6.058 3.483 -3.400 1.00 0.00 C ATOM 515 OG SER A 31 -5.981 2.339 -4.240 1.00 0.00 O ATOM 0 H SER A 31 -6.166 5.118 -1.564 1.00 0.00 H new ATOM 0 HA SER A 31 -7.395 2.427 -2.035 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.761 4.206 -3.814 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.087 3.976 -3.348 1.00 0.00 H new ATOM 0 HG SER A 31 -5.696 2.611 -5.137 1.00 0.00 H new ATOM 521 N CYS A 32 -5.634 0.965 -1.123 1.00 0.00 N ATOM 522 CA CYS A 32 -4.603 0.115 -0.460 1.00 0.00 C ATOM 523 C CYS A 32 -4.334 -1.141 -1.293 1.00 0.00 C ATOM 524 O CYS A 32 -5.097 -2.087 -1.272 1.00 0.00 O ATOM 525 CB CYS A 32 -5.204 -0.257 0.895 1.00 0.00 C ATOM 526 SG CYS A 32 -6.821 -1.031 0.647 1.00 0.00 S ATOM 0 H CYS A 32 -6.487 0.478 -1.396 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.650 0.633 -0.353 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.540 -0.940 1.424 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.306 0.633 1.516 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.750 -1.879 -0.336 1.00 0.00 H new ATOM 531 N VAL A 33 -3.255 -1.158 -2.028 1.00 0.00 N ATOM 532 CA VAL A 33 -2.937 -2.353 -2.864 1.00 0.00 C ATOM 533 C VAL A 33 -1.821 -3.175 -2.213 1.00 0.00 C ATOM 534 O VAL A 33 -1.152 -2.725 -1.304 1.00 0.00 O ATOM 535 CB VAL A 33 -2.472 -1.784 -4.205 1.00 0.00 C ATOM 536 CG1 VAL A 33 -2.064 -2.930 -5.132 1.00 0.00 C ATOM 537 CG2 VAL A 33 -3.613 -0.991 -4.845 1.00 0.00 C ATOM 0 H VAL A 33 -2.579 -0.396 -2.086 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.794 -3.017 -2.977 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.618 -1.126 -4.044 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.733 -2.524 -6.088 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.251 -3.495 -4.676 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -2.917 -3.589 -5.294 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.282 -0.585 -5.801 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.467 -1.648 -5.006 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.903 -0.174 -4.185 1.00 0.00 H new ATOM 547 N CYS A 34 -1.614 -4.380 -2.674 1.00 0.00 N ATOM 548 CA CYS A 34 -0.541 -5.232 -2.085 1.00 0.00 C ATOM 549 C CYS A 34 0.576 -5.462 -3.107 1.00 0.00 C ATOM 550 O CYS A 34 0.405 -5.232 -4.289 1.00 0.00 O ATOM 551 CB CYS A 34 -1.231 -6.552 -1.739 1.00 0.00 C ATOM 552 SG CYS A 34 -2.725 -6.216 -0.774 1.00 0.00 S ATOM 0 H CYS A 34 -2.142 -4.811 -3.433 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.080 -4.770 -1.212 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.488 -7.091 -2.651 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.554 -7.191 -1.171 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.483 -6.422 0.486 1.00 0.00 H new ATOM 557 N ASP A 35 1.716 -5.913 -2.663 1.00 0.00 N ATOM 558 CA ASP A 35 2.844 -6.155 -3.609 1.00 0.00 C ATOM 559 C ASP A 35 2.483 -7.271 -4.595 1.00 0.00 C ATOM 560 O ASP A 35 2.257 -8.402 -4.213 1.00 0.00 O ATOM 561 CB ASP A 35 4.017 -6.579 -2.724 1.00 0.00 C ATOM 562 CG ASP A 35 4.708 -5.335 -2.161 1.00 0.00 C ATOM 563 OD1 ASP A 35 5.202 -4.548 -2.951 1.00 0.00 O ATOM 564 OD2 ASP A 35 4.731 -5.191 -0.949 1.00 0.00 O ATOM 0 H ASP A 35 1.917 -6.125 -1.686 1.00 0.00 H new ATOM 0 HA ASP A 35 3.079 -5.273 -4.204 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.662 -7.211 -1.910 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.726 -7.172 -3.302 1.00 0.00 H new ATOM 569 N GLU A 36 2.425 -6.961 -5.862 1.00 0.00 N ATOM 570 CA GLU A 36 2.078 -8.004 -6.871 1.00 0.00 C ATOM 571 C GLU A 36 2.843 -9.298 -6.584 1.00 0.00 C ATOM 572 O GLU A 36 2.304 -10.384 -6.682 1.00 0.00 O ATOM 573 CB GLU A 36 2.509 -7.414 -8.214 1.00 0.00 C ATOM 574 CG GLU A 36 2.107 -8.367 -9.342 1.00 0.00 C ATOM 575 CD GLU A 36 0.613 -8.213 -9.636 1.00 0.00 C ATOM 576 OE1 GLU A 36 0.216 -7.128 -10.028 1.00 0.00 O ATOM 577 OE2 GLU A 36 -0.107 -9.181 -9.463 1.00 0.00 O ATOM 0 H GLU A 36 2.603 -6.031 -6.242 1.00 0.00 H new ATOM 0 HA GLU A 36 1.017 -8.254 -6.856 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.042 -6.440 -8.362 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.587 -7.255 -8.224 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.688 -8.151 -10.238 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.328 -9.396 -9.058 1.00 0.00 H new ATOM 584 N GLY A 37 4.095 -9.195 -6.231 1.00 0.00 N ATOM 585 CA GLY A 37 4.891 -10.422 -5.942 1.00 0.00 C ATOM 586 C GLY A 37 4.752 -10.788 -4.464 1.00 0.00 C ATOM 587 O GLY A 37 5.722 -11.083 -3.795 1.00 0.00 O ATOM 0 H GLY A 37 4.601 -8.315 -6.130 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.546 -11.247 -6.565 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.939 -10.254 -6.188 1.00 0.00 H new ATOM 591 N TYR A 38 3.553 -10.772 -3.947 1.00 0.00 N ATOM 592 CA TYR A 38 3.359 -11.120 -2.511 1.00 0.00 C ATOM 593 C TYR A 38 2.327 -12.250 -2.373 1.00 0.00 C ATOM 594 O TYR A 38 1.731 -12.683 -3.339 1.00 0.00 O ATOM 595 CB TYR A 38 2.869 -9.818 -1.851 1.00 0.00 C ATOM 596 CG TYR A 38 1.355 -9.790 -1.777 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.592 -9.963 -2.939 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.721 -9.601 -0.545 1.00 0.00 C ATOM 599 CE1 TYR A 38 -0.806 -9.944 -2.868 1.00 0.00 C ATOM 600 CE2 TYR A 38 -0.678 -9.584 -0.474 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.440 -9.755 -1.635 1.00 0.00 C ATOM 602 OH TYR A 38 -2.819 -9.737 -1.564 1.00 0.00 O ATOM 0 H TYR A 38 2.702 -10.534 -4.456 1.00 0.00 H new ATOM 0 HA TYR A 38 4.271 -11.485 -2.039 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.288 -9.733 -0.849 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.226 -8.960 -2.420 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.082 -10.111 -3.890 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.309 -9.468 0.351 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.395 -10.075 -3.764 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.169 -9.439 0.477 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.123 -8.835 -1.329 1.00 0.00 H new ATOM 612 N ILE A 39 2.112 -12.725 -1.176 1.00 0.00 N ATOM 613 CA ILE A 39 1.120 -13.820 -0.972 1.00 0.00 C ATOM 614 C ILE A 39 0.432 -13.659 0.387 1.00 0.00 C ATOM 615 O ILE A 39 0.995 -13.115 1.317 1.00 0.00 O ATOM 616 CB ILE A 39 1.941 -15.109 -1.010 1.00 0.00 C ATOM 617 CG1 ILE A 39 2.313 -15.434 -2.459 1.00 0.00 C ATOM 618 CG2 ILE A 39 1.116 -16.258 -0.426 1.00 0.00 C ATOM 619 CD1 ILE A 39 3.222 -16.664 -2.489 1.00 0.00 C ATOM 0 H ILE A 39 2.581 -12.402 -0.330 1.00 0.00 H new ATOM 0 HA ILE A 39 0.335 -13.816 -1.728 1.00 0.00 H new ATOM 0 HB ILE A 39 2.849 -14.978 -0.421 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.412 -15.620 -3.044 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.819 -14.583 -2.915 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.702 -17.177 -0.453 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.850 -16.027 0.606 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.208 -16.389 -1.014 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.487 -16.896 -3.521 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.128 -16.461 -1.918 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.699 -17.513 -2.049 1.00 0.00 H new ATOM 631 N GLY A 40 -0.780 -14.129 0.512 1.00 0.00 N ATOM 632 CA GLY A 40 -1.497 -14.003 1.813 1.00 0.00 C ATOM 633 C GLY A 40 -2.633 -12.987 1.680 1.00 0.00 C ATOM 634 O GLY A 40 -2.651 -12.177 0.774 1.00 0.00 O ATOM 0 H GLY A 40 -1.304 -14.594 -0.230 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.896 -14.972 2.115 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.803 -13.687 2.592 1.00 0.00 H new ATOM 638 N ALA A 41 -3.580 -13.021 2.576 1.00 0.00 N ATOM 639 CA ALA A 41 -4.713 -12.055 2.503 1.00 0.00 C ATOM 640 C ALA A 41 -4.278 -10.691 3.047 1.00 0.00 C ATOM 641 O ALA A 41 -4.482 -9.669 2.420 1.00 0.00 O ATOM 642 CB ALA A 41 -5.808 -12.660 3.383 1.00 0.00 C ATOM 0 H ALA A 41 -3.619 -13.676 3.357 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.056 -11.895 1.481 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -6.679 -12.005 3.381 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.089 -13.639 2.993 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -5.437 -12.768 4.402 1.00 0.00 H new ATOM 648 N ARG A 42 -3.677 -10.665 4.205 1.00 0.00 N ATOM 649 CA ARG A 42 -3.227 -9.365 4.782 1.00 0.00 C ATOM 650 C ARG A 42 -1.796 -9.061 4.333 1.00 0.00 C ATOM 651 O ARG A 42 -1.125 -8.216 4.892 1.00 0.00 O ATOM 652 CB ARG A 42 -3.285 -9.558 6.298 1.00 0.00 C ATOM 653 CG ARG A 42 -4.656 -10.112 6.692 1.00 0.00 C ATOM 654 CD ARG A 42 -5.749 -9.142 6.234 1.00 0.00 C ATOM 655 NE ARG A 42 -6.832 -9.278 7.248 1.00 0.00 N ATOM 656 CZ ARG A 42 -7.920 -9.938 6.958 1.00 0.00 C ATOM 657 NH1 ARG A 42 -8.443 -9.843 5.767 1.00 0.00 N ATOM 658 NH2 ARG A 42 -8.484 -10.692 7.861 1.00 0.00 N ATOM 0 H ARG A 42 -3.478 -11.486 4.776 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.849 -8.531 4.457 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -2.499 -10.242 6.618 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.106 -8.609 6.803 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.809 -11.091 6.237 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.707 -10.251 7.772 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -5.376 -8.119 6.189 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -6.108 -9.394 5.236 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.723 -8.855 8.170 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -8.002 -9.253 5.062 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -9.293 -10.359 5.541 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -8.075 -10.765 8.792 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -9.334 -11.208 7.636 1.00 0.00 H new ATOM 672 N CYS A 43 -1.325 -9.747 3.327 1.00 0.00 N ATOM 673 CA CYS A 43 0.063 -9.503 2.840 1.00 0.00 C ATOM 674 C CYS A 43 1.072 -9.958 3.899 1.00 0.00 C ATOM 675 O CYS A 43 1.968 -9.227 4.272 1.00 0.00 O ATOM 676 CB CYS A 43 0.165 -7.988 2.615 1.00 0.00 C ATOM 677 SG CYS A 43 -1.360 -7.362 1.860 1.00 0.00 S ATOM 0 H CYS A 43 -1.842 -10.466 2.821 1.00 0.00 H new ATOM 0 HA CYS A 43 0.279 -10.055 1.925 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.343 -7.483 3.565 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.016 -7.765 1.971 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.362 -7.640 0.590 1.00 0.00 H new ATOM 682 N GLU A 44 0.930 -11.158 4.392 1.00 0.00 N ATOM 683 CA GLU A 44 1.877 -11.657 5.430 1.00 0.00 C ATOM 684 C GLU A 44 2.914 -12.593 4.804 1.00 0.00 C ATOM 685 O GLU A 44 3.780 -13.115 5.479 1.00 0.00 O ATOM 686 CB GLU A 44 1.004 -12.422 6.427 1.00 0.00 C ATOM 687 CG GLU A 44 -0.165 -11.539 6.866 1.00 0.00 C ATOM 688 CD GLU A 44 0.025 -11.128 8.327 1.00 0.00 C ATOM 689 OE1 GLU A 44 1.162 -10.940 8.726 1.00 0.00 O ATOM 690 OE2 GLU A 44 -0.970 -11.010 9.023 1.00 0.00 O ATOM 0 H GLU A 44 0.199 -11.815 4.121 1.00 0.00 H new ATOM 0 HA GLU A 44 2.429 -10.845 5.904 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.630 -13.338 5.970 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.596 -12.717 7.293 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.223 -10.654 6.233 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -1.105 -12.078 6.748 1.00 0.00 H new ATOM 697 N ARG A 45 2.836 -12.811 3.521 1.00 0.00 N ATOM 698 CA ARG A 45 3.821 -13.717 2.861 1.00 0.00 C ATOM 699 C ARG A 45 4.455 -13.025 1.652 1.00 0.00 C ATOM 700 O ARG A 45 3.961 -12.029 1.163 1.00 0.00 O ATOM 701 CB ARG A 45 3.005 -14.931 2.415 1.00 0.00 C ATOM 702 CG ARG A 45 3.349 -16.127 3.303 1.00 0.00 C ATOM 703 CD ARG A 45 2.181 -17.115 3.304 1.00 0.00 C ATOM 704 NE ARG A 45 2.786 -18.423 2.930 1.00 0.00 N ATOM 705 CZ ARG A 45 2.624 -19.462 3.703 1.00 0.00 C ATOM 706 NH1 ARG A 45 2.640 -19.318 5.000 1.00 0.00 N ATOM 707 NH2 ARG A 45 2.446 -20.643 3.178 1.00 0.00 N ATOM 0 H ARG A 45 2.136 -12.403 2.901 1.00 0.00 H new ATOM 0 HA ARG A 45 4.636 -13.995 3.529 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.939 -14.711 2.479 1.00 0.00 H new ATOM 0 HB3 ARG A 45 3.220 -15.164 1.372 1.00 0.00 H new ATOM 0 HG2 ARG A 45 4.252 -16.616 2.939 1.00 0.00 H new ATOM 0 HG3 ARG A 45 3.556 -15.791 4.319 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.706 -17.165 4.284 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.411 -16.818 2.592 1.00 0.00 H new ATOM 0 HE ARG A 45 3.327 -18.507 2.069 1.00 0.00 H new ATOM 0 HH11 ARG A 45 2.779 -18.394 5.409 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.513 -20.130 5.605 1.00 0.00 H new ATOM 0 HH21 ARG A 45 2.434 -20.754 2.164 1.00 0.00 H new ATOM 0 HH22 ARG A 45 2.319 -21.456 3.781 1.00 0.00 H new ATOM 721 N VAL A 46 5.548 -13.548 1.166 1.00 0.00 N ATOM 722 CA VAL A 46 6.217 -12.922 -0.011 1.00 0.00 C ATOM 723 C VAL A 46 6.524 -13.986 -1.069 1.00 0.00 C ATOM 724 O VAL A 46 6.617 -15.161 -0.775 1.00 0.00 O ATOM 725 CB VAL A 46 7.511 -12.324 0.540 1.00 0.00 C ATOM 726 CG1 VAL A 46 8.301 -13.405 1.278 1.00 0.00 C ATOM 727 CG2 VAL A 46 8.352 -11.778 -0.617 1.00 0.00 C ATOM 0 H VAL A 46 6.007 -14.382 1.533 1.00 0.00 H new ATOM 0 HA VAL A 46 5.593 -12.168 -0.490 1.00 0.00 H new ATOM 0 HB VAL A 46 7.272 -11.515 1.231 1.00 0.00 H new ATOM 0 HG11 VAL A 46 9.224 -12.977 1.670 1.00 0.00 H new ATOM 0 HG12 VAL A 46 7.703 -13.795 2.101 1.00 0.00 H new ATOM 0 HG13 VAL A 46 8.541 -14.215 0.589 1.00 0.00 H new ATOM 0 HG21 VAL A 46 9.275 -11.351 -0.226 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.590 -12.587 -1.307 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.790 -11.006 -1.143 1.00 0.00 H new ATOM 737 N ASP A 47 6.684 -13.581 -2.300 1.00 0.00 N ATOM 738 CA ASP A 47 6.985 -14.569 -3.376 1.00 0.00 C ATOM 739 C ASP A 47 8.474 -14.529 -3.730 1.00 0.00 C ATOM 740 O ASP A 47 8.846 -14.423 -4.881 1.00 0.00 O ATOM 741 CB ASP A 47 6.139 -14.123 -4.569 1.00 0.00 C ATOM 742 CG ASP A 47 6.013 -15.276 -5.567 1.00 0.00 C ATOM 743 OD1 ASP A 47 6.667 -16.285 -5.363 1.00 0.00 O ATOM 744 OD2 ASP A 47 5.265 -15.129 -6.520 1.00 0.00 O ATOM 0 H ASP A 47 6.619 -12.610 -2.607 1.00 0.00 H new ATOM 0 HA ASP A 47 6.758 -15.591 -3.074 1.00 0.00 H new ATOM 0 HB2 ASP A 47 5.151 -13.811 -4.231 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.598 -13.260 -5.051 1.00 0.00 H new ATOM 749 N LEU A 48 9.329 -14.614 -2.746 1.00 0.00 N ATOM 750 CA LEU A 48 10.794 -14.580 -3.029 1.00 0.00 C ATOM 751 C LEU A 48 11.529 -15.567 -2.118 1.00 0.00 C ATOM 752 O LEU A 48 12.464 -16.225 -2.528 1.00 0.00 O ATOM 753 CB LEU A 48 11.223 -13.145 -2.721 1.00 0.00 C ATOM 754 CG LEU A 48 11.781 -12.496 -3.989 1.00 0.00 C ATOM 755 CD1 LEU A 48 12.312 -11.101 -3.658 1.00 0.00 C ATOM 756 CD2 LEU A 48 12.921 -13.355 -4.541 1.00 0.00 C ATOM 0 H LEU A 48 9.078 -14.705 -1.762 1.00 0.00 H new ATOM 0 HA LEU A 48 11.024 -14.862 -4.056 1.00 0.00 H new ATOM 0 HB2 LEU A 48 10.373 -12.572 -2.350 1.00 0.00 H new ATOM 0 HB3 LEU A 48 11.978 -13.141 -1.935 1.00 0.00 H new ATOM 0 HG LEU A 48 10.989 -12.416 -4.734 1.00 0.00 H new ATOM 0 HD11 LEU A 48 12.709 -10.639 -4.562 1.00 0.00 H new ATOM 0 HD12 LEU A 48 11.502 -10.488 -3.263 1.00 0.00 H new ATOM 0 HD13 LEU A 48 13.104 -11.180 -2.913 1.00 0.00 H new ATOM 0 HD21 LEU A 48 13.320 -12.894 -5.445 1.00 0.00 H new ATOM 0 HD22 LEU A 48 13.712 -13.434 -3.795 1.00 0.00 H new ATOM 0 HD23 LEU A 48 12.545 -14.350 -4.777 1.00 0.00 H new ATOM 768 N PHE A 49 11.115 -15.673 -0.885 1.00 0.00 N ATOM 769 CA PHE A 49 11.793 -16.617 0.049 1.00 0.00 C ATOM 770 C PHE A 49 11.607 -18.060 -0.429 1.00 0.00 C ATOM 771 O PHE A 49 12.451 -18.908 -0.215 1.00 0.00 O ATOM 772 CB PHE A 49 11.100 -16.406 1.395 1.00 0.00 C ATOM 773 CG PHE A 49 11.886 -15.411 2.215 1.00 0.00 C ATOM 774 CD1 PHE A 49 12.391 -14.252 1.614 1.00 0.00 C ATOM 775 CD2 PHE A 49 12.110 -15.647 3.577 1.00 0.00 C ATOM 776 CE1 PHE A 49 13.119 -13.328 2.374 1.00 0.00 C ATOM 777 CE2 PHE A 49 12.838 -14.723 4.337 1.00 0.00 C ATOM 778 CZ PHE A 49 13.343 -13.564 3.736 1.00 0.00 C ATOM 0 H PHE A 49 10.338 -15.148 -0.484 1.00 0.00 H new ATOM 0 HA PHE A 49 12.867 -16.439 0.109 1.00 0.00 H new ATOM 0 HB2 PHE A 49 10.084 -16.044 1.240 1.00 0.00 H new ATOM 0 HB3 PHE A 49 11.023 -17.353 1.929 1.00 0.00 H new ATOM 0 HD1 PHE A 49 12.219 -14.070 0.563 1.00 0.00 H new ATOM 0 HD2 PHE A 49 11.721 -16.541 4.041 1.00 0.00 H new ATOM 0 HE1 PHE A 49 13.508 -12.434 1.910 1.00 0.00 H new ATOM 0 HE2 PHE A 49 13.010 -14.905 5.388 1.00 0.00 H new ATOM 0 HZ PHE A 49 13.905 -12.852 4.322 1.00 0.00 H new ATOM 788 N TYR A 50 10.510 -18.345 -1.076 1.00 0.00 N ATOM 789 CA TYR A 50 10.274 -19.734 -1.567 1.00 0.00 C ATOM 790 C TYR A 50 10.875 -19.909 -2.964 1.00 0.00 C ATOM 791 O TYR A 50 10.192 -20.450 -3.818 1.00 0.00 O ATOM 792 CB TYR A 50 8.753 -19.884 -1.616 1.00 0.00 C ATOM 793 CG TYR A 50 8.199 -19.857 -0.211 1.00 0.00 C ATOM 794 CD1 TYR A 50 8.237 -21.012 0.579 1.00 0.00 C ATOM 795 CD2 TYR A 50 7.645 -18.677 0.299 1.00 0.00 C ATOM 796 CE1 TYR A 50 7.721 -20.987 1.881 1.00 0.00 C ATOM 797 CE2 TYR A 50 7.129 -18.652 1.601 1.00 0.00 C ATOM 798 CZ TYR A 50 7.167 -19.807 2.392 1.00 0.00 C ATOM 799 OH TYR A 50 6.659 -19.781 3.674 1.00 0.00 O ATOM 800 OXT TYR A 50 12.008 -19.499 -3.156 1.00 0.00 O ATOM 0 H TYR A 50 9.768 -17.678 -1.286 1.00 0.00 H new ATOM 0 HA TYR A 50 10.737 -20.483 -0.925 1.00 0.00 H new ATOM 0 HB2 TYR A 50 8.316 -19.078 -2.206 1.00 0.00 H new ATOM 0 HB3 TYR A 50 8.485 -20.820 -2.106 1.00 0.00 H new ATOM 0 HD1 TYR A 50 8.664 -21.922 0.185 1.00 0.00 H new ATOM 0 HD2 TYR A 50 7.615 -17.786 -0.311 1.00 0.00 H new ATOM 0 HE1 TYR A 50 7.750 -21.878 2.491 1.00 0.00 H new ATOM 0 HE2 TYR A 50 6.702 -17.742 1.995 1.00 0.00 H new ATOM 0 HH TYR A 50 6.314 -18.885 3.871 1.00 0.00 H new TER 810 TYR A 50