USER MOD reduce.3.24.130724 H: found=0, std=0, add=439, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 439 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 41 GLN : amide:sc= -0.064 X(o=-2.7,f=-2.7) USER MOD Set 1.2: A 45 GLN : amide:sc= -2.68 K(o=-2.7,f=-7.6!) USER MOD Set 2.1: A 23 LYS NZ :NH3+ -132:sc= -0.0828 (180deg=-2.53!) USER MOD Set 2.2: A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 11 MET CE :methyl 153:sc= -11.3! (180deg=-8.84!) USER MOD Set 3.2: A 31 TYR OH : rot 34:sc= -5.87! USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= -0.0464 (180deg=-0.0464) USER MOD Single : A 12 GLN : amide:sc= -0.272 X(o=-0.27,f=-0.74) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 1.23 K(o=1.2,f=-0.045) USER MOD Single : A 33 LYS NZ :NH3+ 177:sc= -1.45 (180deg=-1.51) USER MOD Single : A 34 ASN : amide:sc= -1.91 K(o=-1.9,f=-4.2!) USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -122:sc= -2.9! (180deg=-6.18!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.451 -11.057 -6.293 1.00 0.00 N ATOM 2 CA GLY A 1 -8.558 -10.004 -7.341 1.00 0.00 C ATOM 3 C GLY A 1 -7.501 -8.928 -7.191 1.00 0.00 C ATOM 4 O GLY A 1 -7.369 -8.321 -6.129 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.195 -11.769 -6.439 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.518 -11.513 -6.353 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.565 -10.625 -5.354 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.467 -10.464 -8.325 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.547 -9.547 -7.293 1.00 0.00 H new ATOM 10 N GLY A 2 -6.746 -8.691 -8.259 1.00 0.00 N ATOM 11 CA GLY A 2 -5.706 -7.680 -8.222 1.00 0.00 C ATOM 12 C GLY A 2 -4.447 -8.168 -7.533 1.00 0.00 C ATOM 13 O GLY A 2 -4.507 -8.720 -6.434 1.00 0.00 O ATOM 0 H GLY A 2 -6.836 -9.181 -9.149 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -5.464 -7.375 -9.240 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.081 -6.797 -7.705 1.00 0.00 H new ATOM 17 N SER A 3 -3.303 -7.965 -8.179 1.00 0.00 N ATOM 18 CA SER A 3 -2.024 -8.389 -7.621 1.00 0.00 C ATOM 19 C SER A 3 -1.311 -7.222 -6.946 1.00 0.00 C ATOM 20 O SER A 3 -1.624 -6.059 -7.202 1.00 0.00 O ATOM 21 CB SER A 3 -1.135 -8.979 -8.718 1.00 0.00 C ATOM 22 OG SER A 3 -1.914 -9.585 -9.735 1.00 0.00 O ATOM 0 H SER A 3 -3.236 -7.510 -9.089 1.00 0.00 H new ATOM 0 HA SER A 3 -2.220 -9.155 -6.871 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.515 -8.193 -9.150 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.459 -9.716 -8.285 1.00 0.00 H new ATOM 0 HG SER A 3 -1.323 -9.953 -10.425 1.00 0.00 H new ATOM 28 N VAL A 4 -0.349 -7.539 -6.086 1.00 0.00 N ATOM 29 CA VAL A 4 0.411 -6.517 -5.378 1.00 0.00 C ATOM 30 C VAL A 4 1.283 -5.720 -6.344 1.00 0.00 C ATOM 31 O VAL A 4 1.607 -4.561 -6.089 1.00 0.00 O ATOM 32 CB VAL A 4 1.294 -7.138 -4.273 1.00 0.00 C ATOM 33 CG1 VAL A 4 2.266 -6.112 -3.706 1.00 0.00 C ATOM 34 CG2 VAL A 4 0.427 -7.721 -3.167 1.00 0.00 C ATOM 0 H VAL A 4 -0.077 -8.497 -5.863 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.308 -5.844 -4.911 1.00 0.00 H new ATOM 0 HB VAL A 4 1.879 -7.943 -4.719 1.00 0.00 H new ATOM 0 HG11 VAL A 4 2.874 -6.577 -2.930 1.00 0.00 H new ATOM 0 HG12 VAL A 4 2.913 -5.744 -4.503 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.708 -5.279 -3.278 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.064 -8.155 -2.396 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.185 -6.932 -2.730 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.220 -8.495 -3.581 1.00 0.00 H new ATOM 44 N GLU A 5 1.660 -6.349 -7.452 1.00 0.00 N ATOM 45 CA GLU A 5 2.494 -5.695 -8.453 1.00 0.00 C ATOM 46 C GLU A 5 1.769 -4.497 -9.057 1.00 0.00 C ATOM 47 O GLU A 5 2.351 -3.424 -9.226 1.00 0.00 O ATOM 48 CB GLU A 5 2.875 -6.687 -9.555 1.00 0.00 C ATOM 49 CG GLU A 5 3.292 -8.052 -9.028 1.00 0.00 C ATOM 50 CD GLU A 5 4.429 -7.968 -8.029 1.00 0.00 C ATOM 51 OE1 GLU A 5 5.600 -7.945 -8.463 1.00 0.00 O ATOM 52 OE2 GLU A 5 4.148 -7.925 -6.813 1.00 0.00 O ATOM 0 H GLU A 5 1.402 -7.309 -7.679 1.00 0.00 H new ATOM 0 HA GLU A 5 3.402 -5.341 -7.965 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.028 -6.811 -10.230 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.692 -6.268 -10.142 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.435 -8.533 -8.558 1.00 0.00 H new ATOM 0 HG3 GLU A 5 3.593 -8.684 -9.864 1.00 0.00 H new ATOM 59 N ASP A 6 0.489 -4.683 -9.365 1.00 0.00 N ATOM 60 CA ASP A 6 -0.319 -3.613 -9.934 1.00 0.00 C ATOM 61 C ASP A 6 -0.554 -2.526 -8.894 1.00 0.00 C ATOM 62 O ASP A 6 -0.547 -1.336 -9.207 1.00 0.00 O ATOM 63 CB ASP A 6 -1.658 -4.160 -10.434 1.00 0.00 C ATOM 64 CG ASP A 6 -1.486 -5.334 -11.379 1.00 0.00 C ATOM 65 OD1 ASP A 6 -1.867 -5.204 -12.562 1.00 0.00 O ATOM 66 OD2 ASP A 6 -0.971 -6.382 -10.937 1.00 0.00 O ATOM 0 H ASP A 6 -0.009 -5.563 -9.230 1.00 0.00 H new ATOM 0 HA ASP A 6 0.218 -3.185 -10.780 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.262 -4.469 -9.581 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.205 -3.366 -10.942 1.00 0.00 H new ATOM 71 N ILE A 7 -0.747 -2.951 -7.650 1.00 0.00 N ATOM 72 CA ILE A 7 -0.970 -2.024 -6.551 1.00 0.00 C ATOM 73 C ILE A 7 0.284 -1.198 -6.291 1.00 0.00 C ATOM 74 O ILE A 7 0.213 0.012 -6.085 1.00 0.00 O ATOM 75 CB ILE A 7 -1.363 -2.774 -5.261 1.00 0.00 C ATOM 76 CG1 ILE A 7 -2.595 -3.647 -5.511 1.00 0.00 C ATOM 77 CG2 ILE A 7 -1.622 -1.794 -4.125 1.00 0.00 C ATOM 78 CD1 ILE A 7 -2.789 -4.728 -4.470 1.00 0.00 C ATOM 0 H ILE A 7 -0.753 -3.934 -7.379 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.789 -1.364 -6.836 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.533 -3.418 -4.969 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.481 -3.013 -5.535 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.509 -4.111 -6.494 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.898 -2.344 -3.225 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.720 -1.213 -3.933 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.434 -1.122 -4.402 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.680 -5.308 -4.710 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.920 -5.385 -4.462 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.907 -4.270 -3.488 1.00 0.00 H new ATOM 90 N LYS A 8 1.435 -1.861 -6.310 1.00 0.00 N ATOM 91 CA LYS A 8 2.708 -1.191 -6.083 1.00 0.00 C ATOM 92 C LYS A 8 2.999 -0.192 -7.197 1.00 0.00 C ATOM 93 O LYS A 8 3.459 0.921 -6.942 1.00 0.00 O ATOM 94 CB LYS A 8 3.839 -2.217 -5.993 1.00 0.00 C ATOM 95 CG LYS A 8 4.003 -2.822 -4.609 1.00 0.00 C ATOM 96 CD LYS A 8 5.394 -3.406 -4.418 1.00 0.00 C ATOM 97 CE LYS A 8 5.382 -4.564 -3.432 1.00 0.00 C ATOM 98 NZ LYS A 8 6.072 -5.765 -3.978 1.00 0.00 N ATOM 0 H LYS A 8 1.511 -2.864 -6.481 1.00 0.00 H new ATOM 0 HA LYS A 8 2.644 -0.649 -5.139 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.651 -3.016 -6.710 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.775 -1.740 -6.285 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.821 -2.058 -3.853 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.256 -3.602 -4.461 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.781 -3.748 -5.378 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.070 -2.629 -4.060 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.867 -4.257 -2.505 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.352 -4.819 -3.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.042 -6.532 -3.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.594 -6.074 -4.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.062 -5.529 -4.191 1.00 0.00 H new ATOM 112 N ALA A 9 2.730 -0.598 -8.434 1.00 0.00 N ATOM 113 CA ALA A 9 2.967 0.263 -9.586 1.00 0.00 C ATOM 114 C ALA A 9 2.060 1.490 -9.560 1.00 0.00 C ATOM 115 O ALA A 9 2.502 2.606 -9.835 1.00 0.00 O ATOM 116 CB ALA A 9 2.764 -0.517 -10.876 1.00 0.00 C ATOM 0 H ALA A 9 2.349 -1.516 -8.663 1.00 0.00 H new ATOM 0 HA ALA A 9 3.999 0.610 -9.539 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.944 0.137 -11.729 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.461 -1.355 -10.908 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.742 -0.893 -10.917 1.00 0.00 H new ATOM 122 N LYS A 10 0.789 1.279 -9.229 1.00 0.00 N ATOM 123 CA LYS A 10 -0.174 2.374 -9.173 1.00 0.00 C ATOM 124 C LYS A 10 0.198 3.370 -8.079 1.00 0.00 C ATOM 125 O LYS A 10 0.221 4.582 -8.308 1.00 0.00 O ATOM 126 CB LYS A 10 -1.583 1.829 -8.930 1.00 0.00 C ATOM 127 CG LYS A 10 -2.452 1.817 -10.177 1.00 0.00 C ATOM 128 CD LYS A 10 -3.180 0.492 -10.340 1.00 0.00 C ATOM 129 CE LYS A 10 -3.481 0.197 -11.801 1.00 0.00 C ATOM 130 NZ LYS A 10 -3.173 -1.215 -12.157 1.00 0.00 N ATOM 0 H LYS A 10 0.403 0.364 -8.996 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.154 2.893 -10.131 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.509 0.814 -8.539 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.070 2.432 -8.163 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.179 2.628 -10.122 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.833 2.003 -11.054 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.573 -0.312 -9.923 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.111 0.515 -9.773 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.532 0.401 -12.003 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.898 0.866 -12.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.392 -1.376 -13.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.164 -1.403 -11.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.747 -1.854 -11.571 1.00 0.00 H new ATOM 144 N MET A 11 0.502 2.855 -6.891 1.00 0.00 N ATOM 145 CA MET A 11 0.881 3.711 -5.777 1.00 0.00 C ATOM 146 C MET A 11 2.154 4.473 -6.113 1.00 0.00 C ATOM 147 O MET A 11 2.265 5.665 -5.832 1.00 0.00 O ATOM 148 CB MET A 11 1.079 2.884 -4.507 1.00 0.00 C ATOM 149 CG MET A 11 -0.115 2.008 -4.163 1.00 0.00 C ATOM 150 SD MET A 11 0.352 0.548 -3.215 1.00 0.00 S ATOM 151 CE MET A 11 -0.334 0.951 -1.610 1.00 0.00 C ATOM 0 H MET A 11 0.493 1.857 -6.678 1.00 0.00 H new ATOM 0 HA MET A 11 0.078 4.426 -5.600 1.00 0.00 H new ATOM 0 HB2 MET A 11 1.960 2.253 -4.627 1.00 0.00 H new ATOM 0 HB3 MET A 11 1.279 3.556 -3.673 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.838 2.592 -3.593 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.611 1.697 -5.083 1.00 0.00 H new ATOM 0 HE1 MET A 11 -0.565 0.032 -1.072 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.391 1.533 -1.040 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.246 1.534 -1.740 1.00 0.00 H new ATOM 161 N GLN A 12 3.103 3.780 -6.741 1.00 0.00 N ATOM 162 CA GLN A 12 4.361 4.394 -7.139 1.00 0.00 C ATOM 163 C GLN A 12 4.090 5.566 -8.069 1.00 0.00 C ATOM 164 O GLN A 12 4.647 6.651 -7.898 1.00 0.00 O ATOM 165 CB GLN A 12 5.261 3.370 -7.832 1.00 0.00 C ATOM 166 CG GLN A 12 6.722 3.784 -7.889 1.00 0.00 C ATOM 167 CD GLN A 12 7.335 3.949 -6.511 1.00 0.00 C ATOM 168 OE1 GLN A 12 7.518 2.976 -5.780 1.00 0.00 O ATOM 169 NE2 GLN A 12 7.654 5.187 -6.150 1.00 0.00 N ATOM 0 H GLN A 12 3.021 2.793 -6.984 1.00 0.00 H new ATOM 0 HA GLN A 12 4.873 4.755 -6.247 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.182 2.417 -7.309 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.898 3.208 -8.847 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.286 3.037 -8.447 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.809 4.723 -8.436 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.484 5.964 -6.789 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.068 5.360 -5.234 1.00 0.00 H new ATOM 178 N ALA A 13 3.205 5.350 -9.040 1.00 0.00 N ATOM 179 CA ALA A 13 2.837 6.403 -9.973 1.00 0.00 C ATOM 180 C ALA A 13 2.282 7.592 -9.202 1.00 0.00 C ATOM 181 O ALA A 13 2.625 8.743 -9.472 1.00 0.00 O ATOM 182 CB ALA A 13 1.817 5.892 -10.980 1.00 0.00 C ATOM 0 H ALA A 13 2.734 4.459 -9.198 1.00 0.00 H new ATOM 0 HA ALA A 13 3.723 6.719 -10.524 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.554 6.694 -11.670 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.243 5.058 -11.538 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.923 5.557 -10.454 1.00 0.00 H new ATOM 188 N SER A 14 1.439 7.293 -8.216 1.00 0.00 N ATOM 189 CA SER A 14 0.851 8.324 -7.374 1.00 0.00 C ATOM 190 C SER A 14 1.942 9.030 -6.576 1.00 0.00 C ATOM 191 O SER A 14 1.873 10.236 -6.340 1.00 0.00 O ATOM 192 CB SER A 14 -0.183 7.716 -6.425 1.00 0.00 C ATOM 193 OG SER A 14 -1.388 7.415 -7.107 1.00 0.00 O ATOM 0 H SER A 14 1.150 6.343 -7.983 1.00 0.00 H new ATOM 0 HA SER A 14 0.350 9.051 -8.013 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.221 6.808 -5.976 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.387 8.411 -5.611 1.00 0.00 H new ATOM 0 HG SER A 14 -2.031 7.026 -6.478 1.00 0.00 H new ATOM 199 N ILE A 15 2.956 8.267 -6.173 1.00 0.00 N ATOM 200 CA ILE A 15 4.072 8.815 -5.410 1.00 0.00 C ATOM 201 C ILE A 15 4.829 9.842 -6.246 1.00 0.00 C ATOM 202 O ILE A 15 5.197 10.909 -5.754 1.00 0.00 O ATOM 203 CB ILE A 15 5.051 7.705 -4.963 1.00 0.00 C ATOM 204 CG1 ILE A 15 4.309 6.628 -4.156 1.00 0.00 C ATOM 205 CG2 ILE A 15 6.201 8.295 -4.154 1.00 0.00 C ATOM 206 CD1 ILE A 15 5.130 6.004 -3.044 1.00 0.00 C ATOM 0 H ILE A 15 3.026 7.267 -6.363 1.00 0.00 H new ATOM 0 HA ILE A 15 3.658 9.292 -4.522 1.00 0.00 H new ATOM 0 HB ILE A 15 5.471 7.236 -5.853 1.00 0.00 H new ATOM 0 HG12 ILE A 15 3.410 7.069 -3.725 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.983 5.841 -4.836 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.878 7.497 -3.849 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.743 9.017 -4.765 1.00 0.00 H new ATOM 0 HG23 ILE A 15 5.805 8.793 -3.269 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.531 5.255 -2.526 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.016 5.531 -3.467 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.434 6.777 -2.338 1.00 0.00 H new ATOM 218 N GLU A 16 5.052 9.513 -7.514 1.00 0.00 N ATOM 219 CA GLU A 16 5.759 10.406 -8.423 1.00 0.00 C ATOM 220 C GLU A 16 4.904 11.625 -8.753 1.00 0.00 C ATOM 221 O GLU A 16 5.417 12.733 -8.909 1.00 0.00 O ATOM 222 CB GLU A 16 6.133 9.667 -9.709 1.00 0.00 C ATOM 223 CG GLU A 16 7.243 8.646 -9.522 1.00 0.00 C ATOM 224 CD GLU A 16 8.615 9.285 -9.436 1.00 0.00 C ATOM 225 OE1 GLU A 16 9.018 9.958 -10.408 1.00 0.00 O ATOM 226 OE2 GLU A 16 9.286 9.113 -8.397 1.00 0.00 O ATOM 0 H GLU A 16 4.753 8.634 -7.935 1.00 0.00 H new ATOM 0 HA GLU A 16 6.671 10.743 -7.930 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.249 9.163 -10.099 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.442 10.394 -10.460 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.056 8.073 -8.614 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.226 7.941 -10.353 1.00 0.00 H new ATOM 233 N LYS A 17 3.596 11.411 -8.858 1.00 0.00 N ATOM 234 CA LYS A 17 2.666 12.491 -9.171 1.00 0.00 C ATOM 235 C LYS A 17 2.012 13.046 -7.906 1.00 0.00 C ATOM 236 O LYS A 17 1.020 13.771 -7.981 1.00 0.00 O ATOM 237 CB LYS A 17 1.587 11.994 -10.134 1.00 0.00 C ATOM 238 CG LYS A 17 2.143 11.395 -11.415 1.00 0.00 C ATOM 239 CD LYS A 17 1.121 11.441 -12.540 1.00 0.00 C ATOM 240 CE LYS A 17 1.210 10.208 -13.424 1.00 0.00 C ATOM 241 NZ LYS A 17 0.455 9.058 -12.853 1.00 0.00 N ATOM 0 H LYS A 17 3.156 10.500 -8.731 1.00 0.00 H new ATOM 0 HA LYS A 17 3.233 13.294 -9.643 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.977 11.246 -9.628 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.928 12.824 -10.387 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.039 11.939 -11.713 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.442 10.362 -11.235 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.118 11.517 -12.119 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.282 12.335 -13.143 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.819 10.443 -14.414 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.256 9.928 -13.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.541 8.237 -13.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.844 8.817 -11.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.548 9.316 -12.755 1.00 0.00 H new ATOM 255 N GLY A 18 2.567 12.704 -6.746 1.00 0.00 N ATOM 256 CA GLY A 18 2.013 13.183 -5.493 1.00 0.00 C ATOM 257 C GLY A 18 3.084 13.524 -4.476 1.00 0.00 C ATOM 258 O GLY A 18 3.342 14.697 -4.207 1.00 0.00 O ATOM 0 H GLY A 18 3.388 12.106 -6.652 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.403 14.066 -5.683 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.352 12.423 -5.078 1.00 0.00 H new ATOM 262 N GLY A 19 3.707 12.497 -3.908 1.00 0.00 N ATOM 263 CA GLY A 19 4.747 12.718 -2.920 1.00 0.00 C ATOM 264 C GLY A 19 5.050 11.475 -2.106 1.00 0.00 C ATOM 265 O GLY A 19 5.593 10.501 -2.627 1.00 0.00 O ATOM 0 H GLY A 19 3.511 11.517 -4.113 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.656 13.050 -3.422 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.442 13.522 -2.250 1.00 0.00 H new ATOM 269 N SER A 20 4.701 11.508 -0.824 1.00 0.00 N ATOM 270 CA SER A 20 4.941 10.375 0.063 1.00 0.00 C ATOM 271 C SER A 20 3.661 9.573 0.284 1.00 0.00 C ATOM 272 O SER A 20 2.611 9.895 -0.272 1.00 0.00 O ATOM 273 CB SER A 20 5.490 10.860 1.406 1.00 0.00 C ATOM 274 OG SER A 20 6.893 11.051 1.345 1.00 0.00 O ATOM 0 H SER A 20 4.251 12.306 -0.376 1.00 0.00 H new ATOM 0 HA SER A 20 5.677 9.726 -0.411 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.004 11.795 1.684 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.252 10.134 2.183 1.00 0.00 H new ATOM 0 HG SER A 20 7.219 11.363 2.215 1.00 0.00 H new ATOM 280 N LEU A 21 3.758 8.527 1.099 1.00 0.00 N ATOM 281 CA LEU A 21 2.609 7.677 1.395 1.00 0.00 C ATOM 282 C LEU A 21 2.374 7.587 2.902 1.00 0.00 C ATOM 283 O LEU A 21 3.238 7.960 3.696 1.00 0.00 O ATOM 284 CB LEU A 21 2.820 6.277 0.810 1.00 0.00 C ATOM 285 CG LEU A 21 2.040 5.985 -0.473 1.00 0.00 C ATOM 286 CD1 LEU A 21 2.263 7.086 -1.499 1.00 0.00 C ATOM 287 CD2 LEU A 21 2.443 4.634 -1.044 1.00 0.00 C ATOM 0 H LEU A 21 4.620 8.247 1.566 1.00 0.00 H new ATOM 0 HA LEU A 21 1.727 8.123 0.936 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.883 6.140 0.610 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.540 5.540 1.563 1.00 0.00 H new ATOM 0 HG LEU A 21 0.978 5.955 -0.230 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.700 6.859 -2.404 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.925 8.038 -1.090 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.324 7.150 -1.739 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.879 4.442 -1.957 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.509 4.638 -1.271 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.230 3.853 -0.314 1.00 0.00 H new ATOM 299 N PRO A 22 1.196 7.087 3.317 1.00 0.00 N ATOM 300 CA PRO A 22 0.851 6.948 4.736 1.00 0.00 C ATOM 301 C PRO A 22 1.958 6.277 5.541 1.00 0.00 C ATOM 302 O PRO A 22 2.369 5.158 5.237 1.00 0.00 O ATOM 303 CB PRO A 22 -0.400 6.071 4.707 1.00 0.00 C ATOM 304 CG PRO A 22 -1.027 6.360 3.387 1.00 0.00 C ATOM 305 CD PRO A 22 0.109 6.618 2.435 1.00 0.00 C ATOM 0 HA PRO A 22 0.701 7.914 5.218 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.147 5.015 4.804 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.074 6.314 5.528 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -1.634 5.519 3.051 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.687 7.225 3.450 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.392 5.715 1.894 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.155 7.368 1.689 1.00 0.00 H new ATOM 313 N LYS A 23 2.438 6.972 6.567 1.00 0.00 N ATOM 314 CA LYS A 23 3.502 6.449 7.418 1.00 0.00 C ATOM 315 C LYS A 23 2.940 5.654 8.596 1.00 0.00 C ATOM 316 O LYS A 23 3.680 4.957 9.291 1.00 0.00 O ATOM 317 CB LYS A 23 4.385 7.595 7.928 1.00 0.00 C ATOM 318 CG LYS A 23 3.739 8.446 9.015 1.00 0.00 C ATOM 319 CD LYS A 23 2.808 9.497 8.430 1.00 0.00 C ATOM 320 CE LYS A 23 1.348 9.186 8.729 1.00 0.00 C ATOM 321 NZ LYS A 23 0.442 9.685 7.657 1.00 0.00 N ATOM 0 H LYS A 23 2.107 7.900 6.830 1.00 0.00 H new ATOM 0 HA LYS A 23 4.106 5.771 6.815 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.315 7.178 8.314 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.648 8.237 7.088 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.180 7.804 9.696 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.515 8.935 9.603 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.062 10.475 8.837 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.955 9.553 7.351 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.222 8.109 8.839 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.068 9.638 9.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.350 10.204 8.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.970 10.320 7.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.073 8.880 7.111 1.00 0.00 H new ATOM 335 N VAL A 24 1.633 5.759 8.818 1.00 0.00 N ATOM 336 CA VAL A 24 0.990 5.044 9.912 1.00 0.00 C ATOM 337 C VAL A 24 0.325 3.772 9.404 1.00 0.00 C ATOM 338 O VAL A 24 -0.562 3.825 8.555 1.00 0.00 O ATOM 339 CB VAL A 24 -0.063 5.917 10.623 1.00 0.00 C ATOM 340 CG1 VAL A 24 -0.628 5.195 11.837 1.00 0.00 C ATOM 341 CG2 VAL A 24 0.535 7.260 11.023 1.00 0.00 C ATOM 0 H VAL A 24 1.002 6.330 8.256 1.00 0.00 H new ATOM 0 HA VAL A 24 1.770 4.789 10.629 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.881 6.102 9.927 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.369 5.828 12.325 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.098 4.264 11.520 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.178 4.975 12.537 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.224 7.862 11.523 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.374 7.098 11.700 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.883 7.783 10.132 1.00 0.00 H new ATOM 351 N GLU A 25 0.773 2.632 9.923 1.00 0.00 N ATOM 352 CA GLU A 25 0.237 1.327 9.522 1.00 0.00 C ATOM 353 C GLU A 25 -1.275 1.377 9.300 1.00 0.00 C ATOM 354 O GLU A 25 -1.785 0.822 8.328 1.00 0.00 O ATOM 355 CB GLU A 25 0.563 0.244 10.565 1.00 0.00 C ATOM 356 CG GLU A 25 1.656 0.620 11.556 1.00 0.00 C ATOM 357 CD GLU A 25 2.123 -0.560 12.386 1.00 0.00 C ATOM 358 OE1 GLU A 25 2.441 -0.359 13.577 1.00 0.00 O ATOM 359 OE2 GLU A 25 2.171 -1.684 11.845 1.00 0.00 O ATOM 0 H GLU A 25 1.510 2.582 10.626 1.00 0.00 H new ATOM 0 HA GLU A 25 0.719 1.071 8.578 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.345 0.009 11.120 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.862 -0.665 10.043 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.505 1.037 11.014 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.286 1.402 12.219 1.00 0.00 H new ATOM 366 N ALA A 26 -1.990 2.032 10.212 1.00 0.00 N ATOM 367 CA ALA A 26 -3.443 2.131 10.111 1.00 0.00 C ATOM 368 C ALA A 26 -3.871 2.982 8.919 1.00 0.00 C ATOM 369 O ALA A 26 -4.843 2.658 8.229 1.00 0.00 O ATOM 370 CB ALA A 26 -4.008 2.716 11.395 1.00 0.00 C ATOM 0 H ALA A 26 -1.589 2.500 11.025 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.837 1.126 9.958 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.093 2.788 11.315 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.748 2.071 12.234 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.589 3.709 11.557 1.00 0.00 H new ATOM 376 N LYS A 27 -3.137 4.058 8.664 1.00 0.00 N ATOM 377 CA LYS A 27 -3.454 4.931 7.544 1.00 0.00 C ATOM 378 C LYS A 27 -3.080 4.249 6.239 1.00 0.00 C ATOM 379 O LYS A 27 -3.765 4.394 5.227 1.00 0.00 O ATOM 380 CB LYS A 27 -2.717 6.265 7.675 1.00 0.00 C ATOM 381 CG LYS A 27 -3.439 7.272 8.556 1.00 0.00 C ATOM 382 CD LYS A 27 -2.521 8.410 8.971 1.00 0.00 C ATOM 383 CE LYS A 27 -3.298 9.544 9.620 1.00 0.00 C ATOM 384 NZ LYS A 27 -2.646 10.864 9.398 1.00 0.00 N ATOM 0 H LYS A 27 -2.326 4.344 9.212 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.525 5.131 7.548 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.723 6.083 8.084 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.580 6.695 6.683 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.299 7.674 8.021 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.822 6.770 9.444 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.770 8.037 9.667 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.988 8.786 8.098 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.310 9.567 9.217 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.385 9.358 10.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.207 11.610 9.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.689 10.851 9.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.586 11.054 8.377 1.00 0.00 H new ATOM 398 N PHE A 28 -1.999 3.479 6.283 1.00 0.00 N ATOM 399 CA PHE A 28 -1.542 2.746 5.118 1.00 0.00 C ATOM 400 C PHE A 28 -2.514 1.621 4.798 1.00 0.00 C ATOM 401 O PHE A 28 -2.921 1.445 3.653 1.00 0.00 O ATOM 402 CB PHE A 28 -0.142 2.182 5.351 1.00 0.00 C ATOM 403 CG PHE A 28 0.406 1.458 4.157 1.00 0.00 C ATOM 404 CD1 PHE A 28 0.919 2.162 3.080 1.00 0.00 C ATOM 405 CD2 PHE A 28 0.404 0.074 4.110 1.00 0.00 C ATOM 406 CE1 PHE A 28 1.422 1.499 1.978 1.00 0.00 C ATOM 407 CE2 PHE A 28 0.904 -0.595 3.011 1.00 0.00 C ATOM 408 CZ PHE A 28 1.414 0.118 1.943 1.00 0.00 C ATOM 0 H PHE A 28 -1.425 3.349 7.116 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.499 3.431 4.272 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.532 2.997 5.616 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.168 1.501 6.201 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.926 3.242 3.102 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.007 -0.488 4.942 1.00 0.00 H new ATOM 0 HE1 PHE A 28 1.821 2.059 1.145 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.897 -1.675 2.986 1.00 0.00 H new ATOM 0 HZ PHE A 28 1.806 -0.403 1.082 1.00 0.00 H new ATOM 418 N ILE A 29 -2.891 0.865 5.826 1.00 0.00 N ATOM 419 CA ILE A 29 -3.823 -0.239 5.654 1.00 0.00 C ATOM 420 C ILE A 29 -5.149 0.270 5.101 1.00 0.00 C ATOM 421 O ILE A 29 -5.737 -0.346 4.214 1.00 0.00 O ATOM 422 CB ILE A 29 -4.073 -0.990 6.988 1.00 0.00 C ATOM 423 CG1 ILE A 29 -2.798 -1.691 7.496 1.00 0.00 C ATOM 424 CG2 ILE A 29 -5.200 -2.006 6.826 1.00 0.00 C ATOM 425 CD1 ILE A 29 -1.618 -1.641 6.543 1.00 0.00 C ATOM 0 H ILE A 29 -2.565 0.998 6.783 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.375 -0.938 4.948 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.365 -0.247 7.731 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.503 -1.235 8.441 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.033 -2.735 7.705 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.362 -2.524 7.771 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.115 -1.491 6.533 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.929 -2.730 6.058 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.769 -2.160 6.988 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.888 -2.125 5.604 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.349 -0.602 6.352 1.00 0.00 H new ATOM 437 N ASN A 30 -5.612 1.402 5.622 1.00 0.00 N ATOM 438 CA ASN A 30 -6.866 1.984 5.163 1.00 0.00 C ATOM 439 C ASN A 30 -6.744 2.478 3.722 1.00 0.00 C ATOM 440 O ASN A 30 -7.666 2.319 2.923 1.00 0.00 O ATOM 441 CB ASN A 30 -7.282 3.138 6.076 1.00 0.00 C ATOM 442 CG ASN A 30 -8.154 2.678 7.228 1.00 0.00 C ATOM 443 OD1 ASN A 30 -9.343 2.411 7.053 1.00 0.00 O ATOM 444 ND2 ASN A 30 -7.567 2.585 8.415 1.00 0.00 N ATOM 0 H ASN A 30 -5.141 1.930 6.357 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.631 1.208 5.198 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.390 3.625 6.471 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.820 3.884 5.492 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.104 2.282 9.227 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -6.579 2.816 8.515 1.00 0.00 H new ATOM 451 N TYR A 31 -5.604 3.084 3.399 1.00 0.00 N ATOM 452 CA TYR A 31 -5.365 3.609 2.057 1.00 0.00 C ATOM 453 C TYR A 31 -5.231 2.483 1.028 1.00 0.00 C ATOM 454 O TYR A 31 -5.901 2.495 -0.005 1.00 0.00 O ATOM 455 CB TYR A 31 -4.124 4.520 2.076 1.00 0.00 C ATOM 456 CG TYR A 31 -3.089 4.263 0.996 1.00 0.00 C ATOM 457 CD1 TYR A 31 -3.353 4.542 -0.340 1.00 0.00 C ATOM 458 CD2 TYR A 31 -1.833 3.767 1.324 1.00 0.00 C ATOM 459 CE1 TYR A 31 -2.394 4.335 -1.314 1.00 0.00 C ATOM 460 CE2 TYR A 31 -0.873 3.553 0.357 1.00 0.00 C ATOM 461 CZ TYR A 31 -1.157 3.840 -0.960 1.00 0.00 C ATOM 462 OH TYR A 31 -0.197 3.641 -1.922 1.00 0.00 O ATOM 0 H TYR A 31 -4.830 3.224 4.049 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.226 4.203 1.751 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.457 5.555 1.993 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.639 4.418 3.047 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.322 4.926 -0.621 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.604 3.545 2.356 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.613 4.560 -2.347 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.096 3.163 0.631 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.281 4.328 -2.616 1.00 0.00 H new ATOM 472 N VAL A 32 -4.369 1.512 1.313 1.00 0.00 N ATOM 473 CA VAL A 32 -4.161 0.385 0.407 1.00 0.00 C ATOM 474 C VAL A 32 -5.406 -0.490 0.310 1.00 0.00 C ATOM 475 O VAL A 32 -5.809 -0.899 -0.779 1.00 0.00 O ATOM 476 CB VAL A 32 -2.983 -0.498 0.857 1.00 0.00 C ATOM 477 CG1 VAL A 32 -2.653 -1.532 -0.209 1.00 0.00 C ATOM 478 CG2 VAL A 32 -1.766 0.352 1.183 1.00 0.00 C ATOM 0 H VAL A 32 -3.804 1.482 2.162 1.00 0.00 H new ATOM 0 HA VAL A 32 -3.938 0.817 -0.569 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.277 -1.026 1.764 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.818 -2.147 0.127 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.523 -2.165 -0.383 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.381 -1.026 -1.135 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.946 -0.293 1.499 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.466 0.913 0.298 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.012 1.046 1.987 1.00 0.00 H new ATOM 488 N LYS A 33 -5.996 -0.789 1.461 1.00 0.00 N ATOM 489 CA LYS A 33 -7.183 -1.637 1.518 1.00 0.00 C ATOM 490 C LYS A 33 -8.389 -0.977 0.856 1.00 0.00 C ATOM 491 O LYS A 33 -9.213 -1.652 0.246 1.00 0.00 O ATOM 492 CB LYS A 33 -7.516 -1.984 2.970 1.00 0.00 C ATOM 493 CG LYS A 33 -8.538 -3.101 3.106 1.00 0.00 C ATOM 494 CD LYS A 33 -9.155 -3.128 4.495 1.00 0.00 C ATOM 495 CE LYS A 33 -8.128 -3.492 5.555 1.00 0.00 C ATOM 496 NZ LYS A 33 -8.216 -2.598 6.742 1.00 0.00 N ATOM 0 H LYS A 33 -5.672 -0.457 2.369 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.957 -2.549 0.966 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.601 -2.275 3.485 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.894 -1.093 3.471 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.323 -2.970 2.361 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.060 -4.059 2.901 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -9.584 -2.152 4.723 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -9.973 -3.848 4.517 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.279 -4.526 5.867 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.127 -3.431 5.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.534 -2.910 7.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -7.997 -1.622 6.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.178 -2.637 7.135 1.00 0.00 H new ATOM 510 N ASN A 34 -8.502 0.337 0.989 1.00 0.00 N ATOM 511 CA ASN A 34 -9.628 1.061 0.407 1.00 0.00 C ATOM 512 C ASN A 34 -9.449 1.270 -1.095 1.00 0.00 C ATOM 513 O ASN A 34 -10.414 1.215 -1.856 1.00 0.00 O ATOM 514 CB ASN A 34 -9.806 2.414 1.098 1.00 0.00 C ATOM 515 CG ASN A 34 -10.367 2.278 2.501 1.00 0.00 C ATOM 516 OD1 ASN A 34 -9.970 1.391 3.257 1.00 0.00 O ATOM 517 ND2 ASN A 34 -11.296 3.158 2.854 1.00 0.00 N ATOM 0 H ASN A 34 -7.834 0.922 1.491 1.00 0.00 H new ATOM 0 HA ASN A 34 -10.520 0.454 0.561 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -8.844 2.926 1.142 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -10.472 3.038 0.502 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -11.711 3.116 3.785 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -11.595 3.877 2.195 1.00 0.00 H new ATOM 524 N CYS A 35 -8.217 1.535 -1.512 1.00 0.00 N ATOM 525 CA CYS A 35 -7.924 1.780 -2.921 1.00 0.00 C ATOM 526 C CYS A 35 -7.806 0.488 -3.731 1.00 0.00 C ATOM 527 O CYS A 35 -8.287 0.416 -4.862 1.00 0.00 O ATOM 528 CB CYS A 35 -6.633 2.590 -3.053 1.00 0.00 C ATOM 529 SG CYS A 35 -6.657 3.803 -4.394 1.00 0.00 S ATOM 0 H CYS A 35 -7.405 1.586 -0.897 1.00 0.00 H new ATOM 0 HA CYS A 35 -8.764 2.343 -3.328 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.444 3.108 -2.113 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.801 1.904 -3.213 1.00 0.00 H new ATOM 0 HG CYS A 35 -5.524 4.439 -4.424 1.00 0.00 H new ATOM 535 N PHE A 36 -7.142 -0.519 -3.170 1.00 0.00 N ATOM 536 CA PHE A 36 -6.946 -1.783 -3.881 1.00 0.00 C ATOM 537 C PHE A 36 -7.712 -2.945 -3.247 1.00 0.00 C ATOM 538 O PHE A 36 -7.500 -4.101 -3.612 1.00 0.00 O ATOM 539 CB PHE A 36 -5.455 -2.113 -3.945 1.00 0.00 C ATOM 540 CG PHE A 36 -4.608 -0.939 -4.343 1.00 0.00 C ATOM 541 CD1 PHE A 36 -4.063 -0.104 -3.380 1.00 0.00 C ATOM 542 CD2 PHE A 36 -4.365 -0.665 -5.679 1.00 0.00 C ATOM 543 CE1 PHE A 36 -3.291 0.982 -3.743 1.00 0.00 C ATOM 544 CE2 PHE A 36 -3.592 0.420 -6.048 1.00 0.00 C ATOM 545 CZ PHE A 36 -3.055 1.244 -5.079 1.00 0.00 C ATOM 0 H PHE A 36 -6.734 -0.488 -2.236 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.345 -1.652 -4.887 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.127 -2.476 -2.971 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.299 -2.924 -4.656 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.244 -0.305 -2.334 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.784 -1.306 -6.441 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.872 1.626 -2.984 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.408 0.623 -7.093 1.00 0.00 H new ATOM 0 HZ PHE A 36 -2.451 2.092 -5.365 1.00 0.00 H new ATOM 555 N ARG A 37 -8.602 -2.645 -2.306 1.00 0.00 N ATOM 556 CA ARG A 37 -9.389 -3.687 -1.647 1.00 0.00 C ATOM 557 C ARG A 37 -8.493 -4.787 -1.077 1.00 0.00 C ATOM 558 O ARG A 37 -8.937 -5.919 -0.885 1.00 0.00 O ATOM 559 CB ARG A 37 -10.390 -4.293 -2.634 1.00 0.00 C ATOM 560 CG ARG A 37 -11.774 -3.670 -2.557 1.00 0.00 C ATOM 561 CD ARG A 37 -12.350 -3.759 -1.153 1.00 0.00 C ATOM 562 NE ARG A 37 -13.796 -3.545 -1.139 1.00 0.00 N ATOM 563 CZ ARG A 37 -14.567 -3.752 -0.074 1.00 0.00 C ATOM 564 NH1 ARG A 37 -14.035 -4.178 1.066 1.00 0.00 N ATOM 565 NH2 ARG A 37 -15.872 -3.532 -0.147 1.00 0.00 N ATOM 0 H ARG A 37 -8.797 -1.697 -1.983 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.928 -3.225 -0.819 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.004 -4.177 -3.647 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -10.472 -5.363 -2.445 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -11.721 -2.625 -2.864 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -12.440 -4.174 -3.257 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -12.124 -4.738 -0.730 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -11.868 -3.018 -0.516 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.241 -3.217 -1.997 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -13.031 -4.348 1.128 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -14.630 -4.335 1.879 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -16.286 -3.204 -1.020 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -16.462 -3.691 0.669 1.00 0.00 H new ATOM 579 N MET A 38 -7.234 -4.452 -0.808 1.00 0.00 N ATOM 580 CA MET A 38 -6.289 -5.420 -0.259 1.00 0.00 C ATOM 581 C MET A 38 -6.646 -5.759 1.185 1.00 0.00 C ATOM 582 O MET A 38 -6.087 -5.190 2.123 1.00 0.00 O ATOM 583 CB MET A 38 -4.859 -4.876 -0.338 1.00 0.00 C ATOM 584 CG MET A 38 -4.224 -5.040 -1.709 1.00 0.00 C ATOM 585 SD MET A 38 -4.020 -6.769 -2.178 1.00 0.00 S ATOM 586 CE MET A 38 -5.069 -6.855 -3.627 1.00 0.00 C ATOM 0 H MET A 38 -6.846 -3.521 -0.961 1.00 0.00 H new ATOM 0 HA MET A 38 -6.349 -6.332 -0.853 1.00 0.00 H new ATOM 0 HB2 MET A 38 -4.866 -3.819 -0.073 1.00 0.00 H new ATOM 0 HB3 MET A 38 -4.243 -5.386 0.403 1.00 0.00 H new ATOM 0 HG2 MET A 38 -4.841 -4.536 -2.453 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.251 -4.549 -1.716 1.00 0.00 H new ATOM 0 HE1 MET A 38 -5.835 -7.616 -3.477 1.00 0.00 H new ATOM 0 HE2 MET A 38 -5.545 -5.888 -3.790 1.00 0.00 H new ATOM 0 HE3 MET A 38 -4.466 -7.114 -4.498 1.00 0.00 H new ATOM 596 N THR A 39 -7.587 -6.684 1.355 1.00 0.00 N ATOM 597 CA THR A 39 -8.028 -7.093 2.684 1.00 0.00 C ATOM 598 C THR A 39 -7.327 -8.371 3.145 1.00 0.00 C ATOM 599 O THR A 39 -7.673 -8.934 4.184 1.00 0.00 O ATOM 600 CB THR A 39 -9.543 -7.302 2.695 1.00 0.00 C ATOM 601 OG1 THR A 39 -10.193 -6.293 1.942 1.00 0.00 O ATOM 602 CG2 THR A 39 -10.138 -7.292 4.086 1.00 0.00 C ATOM 0 H THR A 39 -8.058 -7.164 0.588 1.00 0.00 H new ATOM 0 HA THR A 39 -7.763 -6.295 3.378 1.00 0.00 H new ATOM 0 HB THR A 39 -9.703 -8.287 2.257 1.00 0.00 H new ATOM 0 HG1 THR A 39 -11.161 -6.444 1.959 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.215 -7.445 4.022 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.692 -8.091 4.678 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.936 -6.332 4.561 1.00 0.00 H new ATOM 610 N ASP A 40 -6.339 -8.824 2.378 1.00 0.00 N ATOM 611 CA ASP A 40 -5.598 -10.032 2.727 1.00 0.00 C ATOM 612 C ASP A 40 -4.451 -9.699 3.675 1.00 0.00 C ATOM 613 O ASP A 40 -3.638 -8.821 3.392 1.00 0.00 O ATOM 614 CB ASP A 40 -5.054 -10.706 1.465 1.00 0.00 C ATOM 615 CG ASP A 40 -6.050 -11.668 0.849 1.00 0.00 C ATOM 616 OD1 ASP A 40 -7.066 -11.198 0.295 1.00 0.00 O ATOM 617 OD2 ASP A 40 -5.815 -12.893 0.920 1.00 0.00 O ATOM 0 H ASP A 40 -6.034 -8.375 1.514 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.279 -10.720 3.229 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.790 -9.942 0.733 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.138 -11.243 1.709 1.00 0.00 H new ATOM 622 N GLN A 41 -4.393 -10.399 4.806 1.00 0.00 N ATOM 623 CA GLN A 41 -3.344 -10.161 5.793 1.00 0.00 C ATOM 624 C GLN A 41 -1.962 -10.255 5.154 1.00 0.00 C ATOM 625 O GLN A 41 -1.040 -9.535 5.537 1.00 0.00 O ATOM 626 CB GLN A 41 -3.456 -11.167 6.940 1.00 0.00 C ATOM 627 CG GLN A 41 -4.672 -10.946 7.825 1.00 0.00 C ATOM 628 CD GLN A 41 -4.576 -9.670 8.638 1.00 0.00 C ATOM 629 OE1 GLN A 41 -5.170 -8.651 8.286 1.00 0.00 O ATOM 630 NE2 GLN A 41 -3.827 -9.720 9.733 1.00 0.00 N ATOM 0 H GLN A 41 -5.056 -11.131 5.060 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.474 -9.153 6.187 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.496 -12.175 6.526 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.556 -11.110 7.552 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -5.567 -10.911 7.204 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -4.785 -11.795 8.499 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -3.352 -10.586 9.987 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -3.726 -8.892 10.320 1.00 0.00 H new ATOM 639 N GLU A 42 -1.829 -11.137 4.169 1.00 0.00 N ATOM 640 CA GLU A 42 -0.563 -11.310 3.469 1.00 0.00 C ATOM 641 C GLU A 42 -0.246 -10.080 2.628 1.00 0.00 C ATOM 642 O GLU A 42 0.876 -9.573 2.644 1.00 0.00 O ATOM 643 CB GLU A 42 -0.607 -12.556 2.582 1.00 0.00 C ATOM 644 CG GLU A 42 -0.689 -13.857 3.365 1.00 0.00 C ATOM 645 CD GLU A 42 0.187 -14.946 2.778 1.00 0.00 C ATOM 646 OE1 GLU A 42 -0.345 -15.804 2.042 1.00 0.00 O ATOM 647 OE2 GLU A 42 1.405 -14.942 3.054 1.00 0.00 O ATOM 0 H GLU A 42 -2.581 -11.742 3.838 1.00 0.00 H new ATOM 0 HA GLU A 42 0.224 -11.438 4.212 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.467 -12.488 1.916 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.283 -12.576 1.953 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.393 -13.675 4.398 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.724 -14.200 3.386 1.00 0.00 H new ATOM 654 N ALA A 43 -1.248 -9.603 1.895 1.00 0.00 N ATOM 655 CA ALA A 43 -1.086 -8.430 1.047 1.00 0.00 C ATOM 656 C ALA A 43 -0.829 -7.184 1.885 1.00 0.00 C ATOM 657 O ALA A 43 0.007 -6.353 1.534 1.00 0.00 O ATOM 658 CB ALA A 43 -2.316 -8.238 0.173 1.00 0.00 C ATOM 0 H ALA A 43 -2.182 -10.013 1.872 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.220 -8.590 0.404 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.182 -7.358 -0.456 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.455 -9.116 -0.457 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.194 -8.102 0.805 1.00 0.00 H new ATOM 664 N ILE A 44 -1.550 -7.062 2.995 1.00 0.00 N ATOM 665 CA ILE A 44 -1.396 -5.918 3.884 1.00 0.00 C ATOM 666 C ILE A 44 -0.017 -5.922 4.536 1.00 0.00 C ATOM 667 O ILE A 44 0.631 -4.881 4.647 1.00 0.00 O ATOM 668 CB ILE A 44 -2.478 -5.907 4.984 1.00 0.00 C ATOM 669 CG1 ILE A 44 -3.872 -5.944 4.356 1.00 0.00 C ATOM 670 CG2 ILE A 44 -2.326 -4.681 5.875 1.00 0.00 C ATOM 671 CD1 ILE A 44 -4.951 -6.412 5.309 1.00 0.00 C ATOM 0 H ILE A 44 -2.247 -7.742 3.300 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.508 -5.021 3.275 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.351 -6.795 5.603 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -4.125 -4.948 3.994 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -3.854 -6.603 3.488 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -3.098 -4.692 6.644 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.344 -4.694 6.347 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -2.427 -3.778 5.272 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.913 -6.413 4.797 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -4.721 -7.421 5.652 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -4.997 -5.739 6.165 1.00 0.00 H new ATOM 683 N GLN A 45 0.428 -7.100 4.962 1.00 0.00 N ATOM 684 CA GLN A 45 1.733 -7.236 5.598 1.00 0.00 C ATOM 685 C GLN A 45 2.848 -6.961 4.597 1.00 0.00 C ATOM 686 O GLN A 45 3.839 -6.306 4.920 1.00 0.00 O ATOM 687 CB GLN A 45 1.892 -8.638 6.189 1.00 0.00 C ATOM 688 CG GLN A 45 1.434 -8.744 7.635 1.00 0.00 C ATOM 689 CD GLN A 45 0.016 -8.244 7.836 1.00 0.00 C ATOM 690 OE1 GLN A 45 -0.317 -7.120 7.460 1.00 0.00 O ATOM 691 NE2 GLN A 45 -0.826 -9.080 8.431 1.00 0.00 N ATOM 0 H GLN A 45 -0.095 -7.972 4.878 1.00 0.00 H new ATOM 0 HA GLN A 45 1.800 -6.504 6.403 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.324 -9.345 5.584 1.00 0.00 H new ATOM 0 HB3 GLN A 45 2.939 -8.933 6.126 1.00 0.00 H new ATOM 0 HG2 GLN A 45 1.498 -9.783 7.957 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.111 -8.171 8.269 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -0.506 -10.002 8.726 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -1.793 -8.800 8.593 1.00 0.00 H new ATOM 700 N ASP A 46 2.677 -7.461 3.378 1.00 0.00 N ATOM 701 CA ASP A 46 3.665 -7.263 2.325 1.00 0.00 C ATOM 702 C ASP A 46 3.667 -5.812 1.860 1.00 0.00 C ATOM 703 O ASP A 46 4.725 -5.209 1.670 1.00 0.00 O ATOM 704 CB ASP A 46 3.378 -8.190 1.143 1.00 0.00 C ATOM 705 CG ASP A 46 4.602 -8.418 0.277 1.00 0.00 C ATOM 706 OD1 ASP A 46 4.434 -8.827 -0.891 1.00 0.00 O ATOM 707 OD2 ASP A 46 5.727 -8.187 0.766 1.00 0.00 O ATOM 0 H ASP A 46 1.863 -8.007 3.095 1.00 0.00 H new ATOM 0 HA ASP A 46 4.648 -7.502 2.730 1.00 0.00 H new ATOM 0 HB2 ASP A 46 3.016 -9.148 1.516 1.00 0.00 H new ATOM 0 HB3 ASP A 46 2.580 -7.763 0.535 1.00 0.00 H new ATOM 712 N LEU A 47 2.473 -5.252 1.685 1.00 0.00 N ATOM 713 CA LEU A 47 2.340 -3.869 1.248 1.00 0.00 C ATOM 714 C LEU A 47 2.897 -2.927 2.306 1.00 0.00 C ATOM 715 O LEU A 47 3.527 -1.913 1.990 1.00 0.00 O ATOM 716 CB LEU A 47 0.866 -3.542 0.982 1.00 0.00 C ATOM 717 CG LEU A 47 0.401 -3.720 -0.466 1.00 0.00 C ATOM 718 CD1 LEU A 47 0.711 -2.468 -1.273 1.00 0.00 C ATOM 719 CD2 LEU A 47 1.051 -4.944 -1.096 1.00 0.00 C ATOM 0 H LEU A 47 1.588 -5.734 1.839 1.00 0.00 H new ATOM 0 HA LEU A 47 2.906 -3.737 0.326 1.00 0.00 H new ATOM 0 HB2 LEU A 47 0.251 -4.174 1.623 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.682 -2.510 1.280 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.678 -3.876 -0.468 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.376 -2.606 -2.301 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.194 -1.615 -0.834 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.786 -2.285 -1.263 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.706 -5.050 -2.124 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.135 -4.826 -1.087 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.779 -5.834 -0.528 1.00 0.00 H new ATOM 731 N TRP A 48 2.679 -3.278 3.568 1.00 0.00 N ATOM 732 CA TRP A 48 3.176 -2.471 4.666 1.00 0.00 C ATOM 733 C TRP A 48 4.690 -2.583 4.740 1.00 0.00 C ATOM 734 O TRP A 48 5.390 -1.590 4.943 1.00 0.00 O ATOM 735 CB TRP A 48 2.540 -2.900 5.990 1.00 0.00 C ATOM 736 CG TRP A 48 2.958 -2.053 7.156 1.00 0.00 C ATOM 737 CD1 TRP A 48 3.273 -2.491 8.410 1.00 0.00 C ATOM 738 CD2 TRP A 48 3.103 -0.625 7.181 1.00 0.00 C ATOM 739 NE1 TRP A 48 3.606 -1.427 9.213 1.00 0.00 N ATOM 740 CE2 TRP A 48 3.510 -0.272 8.482 1.00 0.00 C ATOM 741 CE3 TRP A 48 2.931 0.391 6.234 1.00 0.00 C ATOM 742 CZ2 TRP A 48 3.746 1.049 8.856 1.00 0.00 C ATOM 743 CZ3 TRP A 48 3.165 1.699 6.606 1.00 0.00 C ATOM 744 CH2 TRP A 48 3.570 2.019 7.908 1.00 0.00 C ATOM 0 H TRP A 48 2.164 -4.112 3.851 1.00 0.00 H new ATOM 0 HA TRP A 48 2.904 -1.431 4.487 1.00 0.00 H new ATOM 0 HB2 TRP A 48 1.455 -2.860 5.893 1.00 0.00 H new ATOM 0 HB3 TRP A 48 2.804 -3.938 6.192 1.00 0.00 H new ATOM 0 HD1 TRP A 48 3.262 -3.524 8.725 1.00 0.00 H new ATOM 0 HE1 TRP A 48 3.880 -1.487 10.194 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.620 0.155 5.227 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.057 1.299 9.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 3.034 2.489 5.881 1.00 0.00 H new ATOM 0 HH2 TRP A 48 3.747 3.052 8.169 1.00 0.00 H new ATOM 755 N GLN A 49 5.192 -3.799 4.545 1.00 0.00 N ATOM 756 CA GLN A 49 6.626 -4.040 4.558 1.00 0.00 C ATOM 757 C GLN A 49 7.281 -3.233 3.447 1.00 0.00 C ATOM 758 O GLN A 49 8.386 -2.714 3.604 1.00 0.00 O ATOM 759 CB GLN A 49 6.923 -5.530 4.377 1.00 0.00 C ATOM 760 CG GLN A 49 8.354 -5.911 4.718 1.00 0.00 C ATOM 761 CD GLN A 49 8.443 -7.224 5.471 1.00 0.00 C ATOM 762 OE1 GLN A 49 8.375 -7.254 6.700 1.00 0.00 O ATOM 763 NE2 GLN A 49 8.597 -8.319 4.735 1.00 0.00 N ATOM 0 H GLN A 49 4.625 -4.630 4.377 1.00 0.00 H new ATOM 0 HA GLN A 49 7.032 -3.728 5.520 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.243 -6.106 5.004 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.718 -5.810 3.344 1.00 0.00 H new ATOM 0 HG2 GLN A 49 8.936 -5.983 3.799 1.00 0.00 H new ATOM 0 HG3 GLN A 49 8.803 -5.120 5.319 1.00 0.00 H new ATOM 0 HE21 GLN A 49 8.648 -8.247 3.719 1.00 0.00 H new ATOM 0 HE22 GLN A 49 8.664 -9.231 5.186 1.00 0.00 H new ATOM 772 N TRP A 50 6.571 -3.117 2.328 1.00 0.00 N ATOM 773 CA TRP A 50 7.058 -2.354 1.189 1.00 0.00 C ATOM 774 C TRP A 50 7.124 -0.875 1.549 1.00 0.00 C ATOM 775 O TRP A 50 8.102 -0.195 1.248 1.00 0.00 O ATOM 776 CB TRP A 50 6.146 -2.564 -0.022 1.00 0.00 C ATOM 777 CG TRP A 50 6.550 -1.765 -1.224 1.00 0.00 C ATOM 778 CD1 TRP A 50 7.699 -1.900 -1.950 1.00 0.00 C ATOM 779 CD2 TRP A 50 5.807 -0.707 -1.840 1.00 0.00 C ATOM 780 NE1 TRP A 50 7.715 -0.990 -2.979 1.00 0.00 N ATOM 781 CE2 TRP A 50 6.565 -0.247 -2.933 1.00 0.00 C ATOM 782 CE3 TRP A 50 4.574 -0.105 -1.574 1.00 0.00 C ATOM 783 CZ2 TRP A 50 6.130 0.788 -3.758 1.00 0.00 C ATOM 784 CZ3 TRP A 50 4.143 0.922 -2.393 1.00 0.00 C ATOM 785 CH2 TRP A 50 4.919 1.358 -3.474 1.00 0.00 C ATOM 0 H TRP A 50 5.655 -3.544 2.188 1.00 0.00 H new ATOM 0 HA TRP A 50 8.058 -2.702 0.932 1.00 0.00 H new ATOM 0 HB2 TRP A 50 6.142 -3.622 -0.284 1.00 0.00 H new ATOM 0 HB3 TRP A 50 5.125 -2.300 0.253 1.00 0.00 H new ATOM 0 HD1 TRP A 50 8.480 -2.617 -1.745 1.00 0.00 H new ATOM 0 HE1 TRP A 50 8.462 -0.885 -3.666 1.00 0.00 H new ATOM 0 HE3 TRP A 50 3.969 -0.436 -0.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 6.727 1.128 -4.591 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 3.193 1.396 -2.196 1.00 0.00 H new ATOM 0 HH2 TRP A 50 4.554 2.161 -4.097 1.00 0.00 H new ATOM 796 N ARG A 51 6.075 -0.388 2.209 1.00 0.00 N ATOM 797 CA ARG A 51 6.018 1.011 2.626 1.00 0.00 C ATOM 798 C ARG A 51 7.160 1.337 3.581 1.00 0.00 C ATOM 799 O ARG A 51 7.763 2.408 3.508 1.00 0.00 O ATOM 800 CB ARG A 51 4.686 1.307 3.315 1.00 0.00 C ATOM 801 CG ARG A 51 4.310 2.779 3.299 1.00 0.00 C ATOM 802 CD ARG A 51 4.978 3.537 4.437 1.00 0.00 C ATOM 803 NE ARG A 51 5.803 4.639 3.950 1.00 0.00 N ATOM 804 CZ ARG A 51 6.759 5.223 4.668 1.00 0.00 C ATOM 805 NH1 ARG A 51 7.010 4.817 5.907 1.00 0.00 N ATOM 806 NH2 ARG A 51 7.466 6.217 4.147 1.00 0.00 N ATOM 0 H ARG A 51 5.256 -0.939 2.466 1.00 0.00 H new ATOM 0 HA ARG A 51 6.112 1.630 1.734 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.898 0.733 2.827 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.736 0.964 4.348 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.602 3.220 2.346 1.00 0.00 H new ATOM 0 HG3 ARG A 51 3.228 2.880 3.379 1.00 0.00 H new ATOM 0 HD2 ARG A 51 4.215 3.926 5.111 1.00 0.00 H new ATOM 0 HD3 ARG A 51 5.595 2.851 5.017 1.00 0.00 H new ATOM 0 HE ARG A 51 5.637 4.981 3.004 1.00 0.00 H new ATOM 0 HH11 ARG A 51 6.469 4.054 6.313 1.00 0.00 H new ATOM 0 HH12 ARG A 51 7.744 5.268 6.453 1.00 0.00 H new ATOM 0 HH21 ARG A 51 7.277 6.534 3.196 1.00 0.00 H new ATOM 0 HH22 ARG A 51 8.199 6.665 4.697 1.00 0.00 H new ATOM 820 N LYS A 52 7.445 0.401 4.478 1.00 0.00 N ATOM 821 CA LYS A 52 8.510 0.574 5.460 1.00 0.00 C ATOM 822 C LYS A 52 9.874 0.526 4.787 1.00 0.00 C ATOM 823 O LYS A 52 10.822 1.176 5.228 1.00 0.00 O ATOM 824 CB LYS A 52 8.420 -0.507 6.538 1.00 0.00 C ATOM 825 CG LYS A 52 7.227 -0.344 7.466 1.00 0.00 C ATOM 826 CD LYS A 52 7.558 -0.784 8.882 1.00 0.00 C ATOM 827 CE LYS A 52 7.231 -2.252 9.100 1.00 0.00 C ATOM 828 NZ LYS A 52 7.167 -2.598 10.547 1.00 0.00 N ATOM 0 H LYS A 52 6.952 -0.489 4.546 1.00 0.00 H new ATOM 0 HA LYS A 52 8.387 1.551 5.928 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.365 -1.484 6.057 1.00 0.00 H new ATOM 0 HB3 LYS A 52 9.335 -0.494 7.130 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.910 0.699 7.473 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.389 -0.930 7.089 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.616 -0.613 9.079 1.00 0.00 H new ATOM 0 HD3 LYS A 52 6.999 -0.176 9.593 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.276 -2.485 8.628 1.00 0.00 H new ATOM 0 HE3 LYS A 52 7.986 -2.868 8.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.942 -3.608 10.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 8.086 -2.400 10.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.429 -2.028 11.008 1.00 0.00 H new ATOM 842 N SER A 53 9.958 -0.234 3.703 1.00 0.00 N ATOM 843 CA SER A 53 11.197 -0.355 2.950 1.00 0.00 C ATOM 844 C SER A 53 11.233 0.673 1.823 1.00 0.00 C ATOM 845 O SER A 53 12.264 0.869 1.179 1.00 0.00 O ATOM 846 CB SER A 53 11.338 -1.767 2.377 1.00 0.00 C ATOM 847 OG SER A 53 12.701 -2.113 2.204 1.00 0.00 O ATOM 0 H SER A 53 9.181 -0.776 3.326 1.00 0.00 H new ATOM 0 HA SER A 53 12.032 -0.167 3.625 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.860 -2.483 3.045 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.820 -1.828 1.420 1.00 0.00 H new ATOM 0 HG SER A 53 12.764 -3.020 1.838 1.00 0.00 H new ATOM 853 N LEU A 54 10.097 1.330 1.591 1.00 0.00 N ATOM 854 CA LEU A 54 9.997 2.339 0.543 1.00 0.00 C ATOM 855 C LEU A 54 10.983 3.477 0.789 1.00 0.00 C ATOM 856 O LEU A 54 11.946 3.604 0.004 1.00 0.00 O ATOM 857 CB LEU A 54 8.572 2.890 0.472 1.00 0.00 C ATOM 858 CG LEU A 54 8.298 3.832 -0.701 1.00 0.00 C ATOM 859 CD1 LEU A 54 8.441 3.092 -2.023 1.00 0.00 C ATOM 860 CD2 LEU A 54 6.911 4.447 -0.578 1.00 0.00 C ATOM 861 OXT LEU A 54 10.782 4.233 1.763 1.00 0.00 O ATOM 0 H LEU A 54 9.235 1.180 2.115 1.00 0.00 H new ATOM 0 HA LEU A 54 10.244 1.867 -0.408 1.00 0.00 H new ATOM 0 HB2 LEU A 54 7.878 2.052 0.415 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.357 3.419 1.400 1.00 0.00 H new ATOM 0 HG LEU A 54 9.033 4.636 -0.677 1.00 0.00 H new ATOM 0 HD11 LEU A 54 8.243 3.777 -2.847 1.00 0.00 H new ATOM 0 HD12 LEU A 54 9.454 2.700 -2.113 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.729 2.268 -2.057 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.733 5.115 -1.421 1.00 0.00 H new ATOM 0 HD22 LEU A 54 6.161 3.656 -0.577 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.844 5.011 0.352 1.00 0.00 H new TER 873 LEU A 54