USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 467 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 THR N :NH3+ 155:sc= 1.37 (180deg=1.17) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0824 USER MOD Single : A 2 THR OG1 : rot 29:sc= -0.177 USER MOD Single : A 3 TYR OH : rot 51:sc= -5.37! USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.666 K(o=-0.67,f=-1.3) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc=-0.00196 X(o=-0.002,f=-0.2) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -112:sc= -0.532 (180deg=-3.17!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -1.78 K(o=-1.8,f=-3.1) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot -39:sc= -4.21! USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.19 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 83:sc= -0.91 USER MOD Single : A 55 THR OG1 : rot 180:sc= -1.46 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.681 -12.854 -1.094 1.00 0.00 N ATOM 2 CA THR A 1 3.930 -11.941 -1.992 1.00 0.00 C ATOM 3 C THR A 1 4.510 -10.531 -1.955 1.00 0.00 C ATOM 4 O THR A 1 4.524 -9.883 -0.907 1.00 0.00 O ATOM 5 CB THR A 1 2.466 -11.922 -1.556 1.00 0.00 C ATOM 6 OG1 THR A 1 2.015 -13.232 -1.261 1.00 0.00 O ATOM 7 CG2 THR A 1 1.536 -11.341 -2.598 1.00 0.00 C ATOM 0 H1 THR A 1 4.065 -13.640 -0.804 1.00 0.00 H new ATOM 0 H2 THR A 1 5.510 -13.231 -1.597 1.00 0.00 H new ATOM 0 H3 THR A 1 4.995 -12.331 -0.252 1.00 0.00 H new ATOM 0 HA THR A 1 4.011 -12.302 -3.017 1.00 0.00 H new ATOM 0 HB THR A 1 2.437 -11.284 -0.673 1.00 0.00 H new ATOM 0 HG1 THR A 1 1.076 -13.200 -0.982 1.00 0.00 H new ATOM 0 HG21 THR A 1 0.513 -11.358 -2.223 1.00 0.00 H new ATOM 0 HG22 THR A 1 1.827 -10.313 -2.812 1.00 0.00 H new ATOM 0 HG23 THR A 1 1.597 -11.933 -3.511 1.00 0.00 H new ATOM 17 N THR A 2 4.986 -10.060 -3.104 1.00 0.00 N ATOM 18 CA THR A 2 5.566 -8.727 -3.201 1.00 0.00 C ATOM 19 C THR A 2 4.488 -7.654 -3.111 1.00 0.00 C ATOM 20 O THR A 2 3.514 -7.668 -3.866 1.00 0.00 O ATOM 21 CB THR A 2 6.337 -8.581 -4.515 1.00 0.00 C ATOM 22 OG1 THR A 2 7.011 -7.335 -4.564 1.00 0.00 O ATOM 23 CG2 THR A 2 5.457 -8.676 -5.740 1.00 0.00 C ATOM 0 H THR A 2 4.981 -10.583 -3.980 1.00 0.00 H new ATOM 0 HA THR A 2 6.253 -8.595 -2.365 1.00 0.00 H new ATOM 0 HB THR A 2 7.041 -9.413 -4.530 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.238 -7.050 -3.654 1.00 0.00 H new ATOM 0 HG21 THR A 2 6.067 -8.564 -6.636 1.00 0.00 H new ATOM 0 HG22 THR A 2 4.961 -9.647 -5.757 1.00 0.00 H new ATOM 0 HG23 THR A 2 4.707 -7.886 -5.711 1.00 0.00 H new ATOM 31 N TYR A 3 4.666 -6.719 -2.181 1.00 0.00 N ATOM 32 CA TYR A 3 3.709 -5.635 -1.997 1.00 0.00 C ATOM 33 C TYR A 3 4.249 -4.334 -2.577 1.00 0.00 C ATOM 34 O TYR A 3 5.399 -3.968 -2.336 1.00 0.00 O ATOM 35 CB TYR A 3 3.385 -5.461 -0.510 1.00 0.00 C ATOM 36 CG TYR A 3 2.131 -6.190 -0.089 1.00 0.00 C ATOM 37 CD1 TYR A 3 0.888 -5.575 -0.165 1.00 0.00 C ATOM 38 CD2 TYR A 3 2.187 -7.501 0.363 1.00 0.00 C ATOM 39 CE1 TYR A 3 -0.263 -6.246 0.195 1.00 0.00 C ATOM 40 CE2 TYR A 3 1.043 -8.180 0.730 1.00 0.00 C ATOM 41 CZ TYR A 3 -0.180 -7.549 0.644 1.00 0.00 C ATOM 42 OH TYR A 3 -1.324 -8.226 1.000 1.00 0.00 O ATOM 0 H TYR A 3 5.463 -6.691 -1.545 1.00 0.00 H new ATOM 0 HA TYR A 3 2.793 -5.892 -2.529 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.225 -5.822 0.084 1.00 0.00 H new ATOM 0 HB3 TYR A 3 3.272 -4.399 -0.290 1.00 0.00 H new ATOM 0 HD1 TYR A 3 0.821 -4.554 -0.512 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.143 -7.999 0.429 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -1.222 -5.755 0.126 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.105 -9.199 1.082 1.00 0.00 H new ATOM 0 HH TYR A 3 -1.984 -8.154 0.279 1.00 0.00 H new ATOM 52 N LYS A 4 3.419 -3.642 -3.355 1.00 0.00 N ATOM 53 CA LYS A 4 3.827 -2.387 -3.980 1.00 0.00 C ATOM 54 C LYS A 4 3.089 -1.195 -3.375 1.00 0.00 C ATOM 55 O LYS A 4 1.877 -1.241 -3.167 1.00 0.00 O ATOM 56 CB LYS A 4 3.574 -2.444 -5.487 1.00 0.00 C ATOM 57 CG LYS A 4 4.636 -1.729 -6.309 1.00 0.00 C ATOM 58 CD LYS A 4 4.991 -2.511 -7.562 1.00 0.00 C ATOM 59 CE LYS A 4 4.002 -2.241 -8.688 1.00 0.00 C ATOM 60 NZ LYS A 4 4.673 -2.203 -10.016 1.00 0.00 N ATOM 0 H LYS A 4 2.463 -3.928 -3.567 1.00 0.00 H new ATOM 0 HA LYS A 4 4.893 -2.254 -3.795 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.525 -3.487 -5.800 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.601 -2.001 -5.701 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.276 -0.738 -6.587 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.531 -1.585 -5.703 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.996 -2.242 -7.887 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.004 -3.577 -7.335 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.234 -3.015 -8.691 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.497 -1.292 -8.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.967 -2.017 -10.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.388 -1.448 -10.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.133 -3.117 -10.199 1.00 0.00 H new ATOM 74 N LEU A 5 3.835 -0.129 -3.103 1.00 0.00 N ATOM 75 CA LEU A 5 3.258 1.082 -2.528 1.00 0.00 C ATOM 76 C LEU A 5 3.620 2.309 -3.361 1.00 0.00 C ATOM 77 O LEU A 5 4.730 2.409 -3.887 1.00 0.00 O ATOM 78 CB LEU A 5 3.731 1.273 -1.084 1.00 0.00 C ATOM 79 CG LEU A 5 3.387 2.627 -0.454 1.00 0.00 C ATOM 80 CD1 LEU A 5 1.877 2.821 -0.395 1.00 0.00 C ATOM 81 CD2 LEU A 5 3.998 2.738 0.934 1.00 0.00 C ATOM 0 H LEU A 5 4.840 -0.079 -3.271 1.00 0.00 H new ATOM 0 HA LEU A 5 2.174 0.968 -2.532 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.296 0.484 -0.470 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.813 1.141 -1.053 1.00 0.00 H new ATOM 0 HG LEU A 5 3.808 3.416 -1.078 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.652 3.788 0.055 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.466 2.786 -1.404 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.432 2.028 0.206 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.744 3.706 1.367 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.607 1.943 1.568 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.082 2.646 0.863 1.00 0.00 H new ATOM 93 N ILE A 6 2.678 3.236 -3.475 1.00 0.00 N ATOM 94 CA ILE A 6 2.889 4.456 -4.241 1.00 0.00 C ATOM 95 C ILE A 6 2.399 5.679 -3.471 1.00 0.00 C ATOM 96 O ILE A 6 1.265 5.706 -2.994 1.00 0.00 O ATOM 97 CB ILE A 6 2.171 4.391 -5.608 1.00 0.00 C ATOM 98 CG1 ILE A 6 2.184 5.760 -6.295 1.00 0.00 C ATOM 99 CG2 ILE A 6 0.741 3.900 -5.429 1.00 0.00 C ATOM 100 CD1 ILE A 6 1.954 5.691 -7.788 1.00 0.00 C ATOM 0 H ILE A 6 1.756 3.165 -3.044 1.00 0.00 H new ATOM 0 HA ILE A 6 3.962 4.547 -4.410 1.00 0.00 H new ATOM 0 HB ILE A 6 2.707 3.686 -6.244 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.416 6.390 -5.846 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.143 6.243 -6.106 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.246 3.859 -6.399 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.751 2.905 -4.984 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.201 4.584 -4.775 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.977 6.697 -8.206 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.737 5.089 -8.249 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.983 5.237 -7.986 1.00 0.00 H new ATOM 112 N LEU A 7 3.252 6.691 -3.362 1.00 0.00 N ATOM 113 CA LEU A 7 2.894 7.917 -2.659 1.00 0.00 C ATOM 114 C LEU A 7 3.052 9.133 -3.566 1.00 0.00 C ATOM 115 O LEU A 7 4.097 9.325 -4.186 1.00 0.00 O ATOM 116 CB LEU A 7 3.744 8.094 -1.402 1.00 0.00 C ATOM 117 CG LEU A 7 3.502 7.054 -0.302 1.00 0.00 C ATOM 118 CD1 LEU A 7 4.722 6.158 -0.130 1.00 0.00 C ATOM 119 CD2 LEU A 7 3.149 7.736 1.013 1.00 0.00 C ATOM 0 H LEU A 7 4.195 6.687 -3.751 1.00 0.00 H new ATOM 0 HA LEU A 7 1.848 7.834 -2.365 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.796 8.062 -1.686 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.555 9.086 -0.991 1.00 0.00 H new ATOM 0 HG LEU A 7 2.660 6.431 -0.602 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.529 5.427 0.655 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.927 5.639 -1.066 1.00 0.00 H new ATOM 0 HD13 LEU A 7 5.584 6.766 0.144 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.981 6.981 1.781 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.969 8.387 1.317 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.244 8.329 0.884 1.00 0.00 H new ATOM 131 N ASN A 8 2.006 9.949 -3.637 1.00 0.00 N ATOM 132 CA ASN A 8 2.031 11.147 -4.466 1.00 0.00 C ATOM 133 C ASN A 8 2.214 12.399 -3.611 1.00 0.00 C ATOM 134 O ASN A 8 1.244 12.982 -3.127 1.00 0.00 O ATOM 135 CB ASN A 8 0.737 11.258 -5.278 1.00 0.00 C ATOM 136 CG ASN A 8 0.923 12.052 -6.556 1.00 0.00 C ATOM 137 OD1 ASN A 8 1.434 13.172 -6.536 1.00 0.00 O ATOM 138 ND2 ASN A 8 0.507 11.475 -7.677 1.00 0.00 N ATOM 0 H ASN A 8 1.132 9.803 -3.131 1.00 0.00 H new ATOM 0 HA ASN A 8 2.877 11.067 -5.149 1.00 0.00 H new ATOM 0 HB2 ASN A 8 0.378 10.258 -5.523 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.032 11.732 -4.668 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.605 11.962 -8.568 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.089 10.545 -7.647 1.00 0.00 H new ATOM 145 N LEU A 9 3.466 12.804 -3.427 1.00 0.00 N ATOM 146 CA LEU A 9 3.774 13.982 -2.628 1.00 0.00 C ATOM 147 C LEU A 9 3.604 15.251 -3.455 1.00 0.00 C ATOM 148 O LEU A 9 3.619 15.216 -4.686 1.00 0.00 O ATOM 149 CB LEU A 9 5.200 13.894 -2.084 1.00 0.00 C ATOM 150 CG LEU A 9 5.317 13.421 -0.633 1.00 0.00 C ATOM 151 CD1 LEU A 9 6.764 13.462 -0.171 1.00 0.00 C ATOM 152 CD2 LEU A 9 4.444 14.273 0.272 1.00 0.00 C ATOM 0 H LEU A 9 4.282 12.334 -3.820 1.00 0.00 H new ATOM 0 HA LEU A 9 3.079 14.021 -1.789 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.772 13.216 -2.717 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.665 14.876 -2.167 1.00 0.00 H new ATOM 0 HG LEU A 9 4.971 12.389 -0.578 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.826 13.122 0.863 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.367 12.810 -0.804 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.139 14.483 -0.240 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.538 13.925 1.301 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.763 15.314 0.211 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.404 14.193 -0.045 1.00 0.00 H new ATOM 164 N LYS A 10 3.447 16.383 -2.770 1.00 0.00 N ATOM 165 CA LYS A 10 3.280 17.659 -3.438 1.00 0.00 C ATOM 166 C LYS A 10 4.527 18.045 -4.226 1.00 0.00 C ATOM 167 O LYS A 10 4.445 18.700 -5.265 1.00 0.00 O ATOM 168 CB LYS A 10 2.958 18.751 -2.416 1.00 0.00 C ATOM 169 CG LYS A 10 1.489 18.828 -2.045 1.00 0.00 C ATOM 170 CD LYS A 10 0.742 19.823 -2.913 1.00 0.00 C ATOM 171 CE LYS A 10 -0.547 19.236 -3.467 1.00 0.00 C ATOM 172 NZ LYS A 10 -0.967 19.904 -4.727 1.00 0.00 N ATOM 0 H LYS A 10 3.433 16.435 -1.751 1.00 0.00 H new ATOM 0 HA LYS A 10 2.452 17.559 -4.140 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.542 18.574 -1.513 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.273 19.715 -2.816 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.035 17.842 -2.149 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.393 19.115 -0.998 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.513 20.714 -2.329 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.382 20.137 -3.738 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.411 18.170 -3.650 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.338 19.333 -2.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.849 19.474 -5.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.122 20.917 -4.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.224 19.789 -5.445 1.00 0.00 H new ATOM 186 N GLN A 11 5.685 17.629 -3.727 1.00 0.00 N ATOM 187 CA GLN A 11 6.951 17.920 -4.383 1.00 0.00 C ATOM 188 C GLN A 11 7.182 16.976 -5.560 1.00 0.00 C ATOM 189 O GLN A 11 7.515 17.415 -6.658 1.00 0.00 O ATOM 190 CB GLN A 11 8.101 17.798 -3.382 1.00 0.00 C ATOM 191 CG GLN A 11 9.458 18.120 -3.982 1.00 0.00 C ATOM 192 CD GLN A 11 9.634 19.602 -4.282 1.00 0.00 C ATOM 193 OE1 GLN A 11 9.150 20.102 -5.296 1.00 0.00 O ATOM 194 NE2 GLN A 11 10.325 20.309 -3.393 1.00 0.00 N ATOM 0 H GLN A 11 5.772 17.087 -2.867 1.00 0.00 H new ATOM 0 HA GLN A 11 6.913 18.941 -4.763 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.915 18.468 -2.542 1.00 0.00 H new ATOM 0 HB3 GLN A 11 8.120 16.784 -2.983 1.00 0.00 H new ATOM 0 HG2 GLN A 11 10.240 17.798 -3.294 1.00 0.00 H new ATOM 0 HG3 GLN A 11 9.588 17.550 -4.902 1.00 0.00 H new ATOM 0 HE21 GLN A 11 10.709 19.853 -2.565 1.00 0.00 H new ATOM 0 HE22 GLN A 11 10.471 21.308 -3.538 1.00 0.00 H new ATOM 203 N ALA A 12 7.005 15.682 -5.322 1.00 0.00 N ATOM 204 CA ALA A 12 7.199 14.685 -6.366 1.00 0.00 C ATOM 205 C ALA A 12 6.455 13.389 -6.027 1.00 0.00 C ATOM 206 O ALA A 12 5.882 13.255 -4.947 1.00 0.00 O ATOM 207 CB ALA A 12 8.679 14.408 -6.567 1.00 0.00 C ATOM 0 H ALA A 12 6.728 15.300 -4.418 1.00 0.00 H new ATOM 0 HA ALA A 12 6.789 15.081 -7.295 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.806 13.661 -7.350 1.00 0.00 H new ATOM 0 HB2 ALA A 12 9.185 15.328 -6.858 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.109 14.036 -5.637 1.00 0.00 H new ATOM 213 N LYS A 13 6.480 12.444 -6.960 1.00 0.00 N ATOM 214 CA LYS A 13 5.815 11.166 -6.762 1.00 0.00 C ATOM 215 C LYS A 13 6.828 10.066 -6.456 1.00 0.00 C ATOM 216 O LYS A 13 7.699 9.766 -7.270 1.00 0.00 O ATOM 217 CB LYS A 13 4.998 10.789 -8.001 1.00 0.00 C ATOM 218 CG LYS A 13 3.781 11.674 -8.216 1.00 0.00 C ATOM 219 CD LYS A 13 3.890 12.473 -9.504 1.00 0.00 C ATOM 220 CE LYS A 13 5.016 13.492 -9.429 1.00 0.00 C ATOM 221 NZ LYS A 13 4.932 14.498 -10.526 1.00 0.00 N ATOM 0 H LYS A 13 6.953 12.540 -7.858 1.00 0.00 H new ATOM 0 HA LYS A 13 5.143 11.267 -5.910 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.639 10.846 -8.881 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.673 9.753 -7.911 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.883 11.057 -8.245 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.673 12.356 -7.372 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.064 11.796 -10.340 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.947 12.984 -9.698 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.980 14.002 -8.466 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.975 12.977 -9.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.718 15.174 -10.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.992 14.015 -11.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.028 15.008 -10.461 1.00 0.00 H new ATOM 235 N GLU A 14 6.706 9.468 -5.276 1.00 0.00 N ATOM 236 CA GLU A 14 7.615 8.403 -4.862 1.00 0.00 C ATOM 237 C GLU A 14 6.867 7.080 -4.709 1.00 0.00 C ATOM 238 O GLU A 14 5.843 7.008 -4.034 1.00 0.00 O ATOM 239 CB GLU A 14 8.297 8.770 -3.544 1.00 0.00 C ATOM 240 CG GLU A 14 9.453 7.851 -3.182 1.00 0.00 C ATOM 241 CD GLU A 14 10.575 7.898 -4.195 1.00 0.00 C ATOM 242 OE1 GLU A 14 10.444 7.265 -5.261 1.00 0.00 O ATOM 243 OE2 GLU A 14 11.590 8.581 -3.928 1.00 0.00 O ATOM 0 H GLU A 14 5.988 9.701 -4.590 1.00 0.00 H new ATOM 0 HA GLU A 14 8.374 8.285 -5.635 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.664 9.794 -3.607 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.559 8.745 -2.743 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.841 8.131 -2.203 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.086 6.828 -3.099 1.00 0.00 H new ATOM 250 N GLU A 15 7.392 6.035 -5.343 1.00 0.00 N ATOM 251 CA GLU A 15 6.777 4.715 -5.278 1.00 0.00 C ATOM 252 C GLU A 15 7.840 3.620 -5.316 1.00 0.00 C ATOM 253 O GLU A 15 8.822 3.720 -6.051 1.00 0.00 O ATOM 254 CB GLU A 15 5.796 4.526 -6.436 1.00 0.00 C ATOM 255 CG GLU A 15 6.351 4.970 -7.781 1.00 0.00 C ATOM 256 CD GLU A 15 6.175 3.921 -8.861 1.00 0.00 C ATOM 257 OE1 GLU A 15 6.726 2.813 -8.709 1.00 0.00 O ATOM 258 OE2 GLU A 15 5.484 4.211 -9.862 1.00 0.00 O ATOM 0 H GLU A 15 8.241 6.078 -5.907 1.00 0.00 H new ATOM 0 HA GLU A 15 6.234 4.641 -4.336 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.516 3.474 -6.497 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.885 5.086 -6.225 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.854 5.890 -8.089 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.411 5.201 -7.674 1.00 0.00 H new ATOM 265 N ALA A 16 7.641 2.578 -4.514 1.00 0.00 N ATOM 266 CA ALA A 16 8.588 1.471 -4.455 1.00 0.00 C ATOM 267 C ALA A 16 7.868 0.139 -4.251 1.00 0.00 C ATOM 268 O ALA A 16 6.651 0.098 -4.068 1.00 0.00 O ATOM 269 CB ALA A 16 9.600 1.701 -3.344 1.00 0.00 C ATOM 0 H ALA A 16 6.834 2.478 -3.898 1.00 0.00 H new ATOM 0 HA ALA A 16 9.115 1.426 -5.408 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.301 0.867 -3.312 1.00 0.00 H new ATOM 0 HB2 ALA A 16 10.145 2.626 -3.534 1.00 0.00 H new ATOM 0 HB3 ALA A 16 9.081 1.776 -2.389 1.00 0.00 H new ATOM 275 N ILE A 17 8.632 -0.949 -4.284 1.00 0.00 N ATOM 276 CA ILE A 17 8.078 -2.284 -4.102 1.00 0.00 C ATOM 277 C ILE A 17 8.730 -2.986 -2.915 1.00 0.00 C ATOM 278 O ILE A 17 9.908 -2.771 -2.626 1.00 0.00 O ATOM 279 CB ILE A 17 8.268 -3.143 -5.372 1.00 0.00 C ATOM 280 CG1 ILE A 17 7.656 -4.535 -5.183 1.00 0.00 C ATOM 281 CG2 ILE A 17 9.744 -3.252 -5.719 1.00 0.00 C ATOM 282 CD1 ILE A 17 6.144 -4.535 -5.162 1.00 0.00 C ATOM 0 H ILE A 17 9.640 -0.930 -4.436 1.00 0.00 H new ATOM 0 HA ILE A 17 7.011 -2.170 -3.909 1.00 0.00 H new ATOM 0 HB ILE A 17 7.751 -2.654 -6.198 1.00 0.00 H new ATOM 0 HG12 ILE A 17 8.000 -5.186 -5.987 1.00 0.00 H new ATOM 0 HG13 ILE A 17 8.024 -4.960 -4.249 1.00 0.00 H new ATOM 0 HG21 ILE A 17 9.863 -3.860 -6.616 1.00 0.00 H new ATOM 0 HG22 ILE A 17 10.150 -2.257 -5.899 1.00 0.00 H new ATOM 0 HG23 ILE A 17 10.279 -3.718 -4.891 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.782 -5.554 -5.025 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.792 -3.911 -4.341 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.767 -4.140 -6.105 1.00 0.00 H new ATOM 294 N LYS A 18 7.959 -3.820 -2.225 1.00 0.00 N ATOM 295 CA LYS A 18 8.460 -4.551 -1.068 1.00 0.00 C ATOM 296 C LYS A 18 8.062 -6.021 -1.134 1.00 0.00 C ATOM 297 O LYS A 18 7.300 -6.428 -2.012 1.00 0.00 O ATOM 298 CB LYS A 18 7.931 -3.928 0.228 1.00 0.00 C ATOM 299 CG LYS A 18 7.814 -2.415 0.183 1.00 0.00 C ATOM 300 CD LYS A 18 9.162 -1.735 0.368 1.00 0.00 C ATOM 301 CE LYS A 18 9.366 -0.610 -0.635 1.00 0.00 C ATOM 302 NZ LYS A 18 8.638 0.627 -0.237 1.00 0.00 N ATOM 0 H LYS A 18 6.981 -4.006 -2.449 1.00 0.00 H new ATOM 0 HA LYS A 18 9.548 -4.487 -1.078 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.951 -4.351 0.449 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.591 -4.207 1.049 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.383 -2.113 -0.771 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.129 -2.081 0.962 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.233 -1.337 1.380 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.959 -2.470 0.257 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.430 -0.392 -0.725 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.023 -0.933 -1.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.863 0.805 -0.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.247 0.507 0.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.294 1.434 -0.244 1.00 0.00 H new ATOM 316 N GLU A 19 8.582 -6.818 -0.204 1.00 0.00 N ATOM 317 CA GLU A 19 8.281 -8.245 -0.162 1.00 0.00 C ATOM 318 C GLU A 19 7.687 -8.644 1.188 1.00 0.00 C ATOM 319 O GLU A 19 8.379 -8.640 2.206 1.00 0.00 O ATOM 320 CB GLU A 19 9.544 -9.062 -0.435 1.00 0.00 C ATOM 321 CG GLU A 19 10.666 -8.796 0.557 1.00 0.00 C ATOM 322 CD GLU A 19 10.885 -9.952 1.512 1.00 0.00 C ATOM 323 OE1 GLU A 19 11.024 -11.098 1.037 1.00 0.00 O ATOM 324 OE2 GLU A 19 10.916 -9.712 2.737 1.00 0.00 O ATOM 0 H GLU A 19 9.214 -6.499 0.530 1.00 0.00 H new ATOM 0 HA GLU A 19 7.543 -8.454 -0.937 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.293 -10.122 -0.412 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.900 -8.841 -1.441 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.589 -8.600 0.012 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.436 -7.896 1.128 1.00 0.00 H new ATOM 331 N LEU A 20 6.402 -8.993 1.182 1.00 0.00 N ATOM 332 CA LEU A 20 5.713 -9.403 2.404 1.00 0.00 C ATOM 333 C LEU A 20 4.936 -10.696 2.169 1.00 0.00 C ATOM 334 O LEU A 20 5.025 -11.297 1.100 1.00 0.00 O ATOM 335 CB LEU A 20 4.763 -8.303 2.894 1.00 0.00 C ATOM 336 CG LEU A 20 5.430 -6.969 3.244 1.00 0.00 C ATOM 337 CD1 LEU A 20 6.519 -7.173 4.288 1.00 0.00 C ATOM 338 CD2 LEU A 20 5.996 -6.305 1.997 1.00 0.00 C ATOM 0 H LEU A 20 5.818 -9.000 0.346 1.00 0.00 H new ATOM 0 HA LEU A 20 6.466 -9.576 3.173 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.013 -8.124 2.124 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.235 -8.668 3.775 1.00 0.00 H new ATOM 0 HG LEU A 20 4.672 -6.308 3.665 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.981 -6.214 4.524 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.082 -7.597 5.192 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.275 -7.854 3.897 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.465 -5.359 2.269 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.738 -6.960 1.541 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.191 -6.119 1.286 1.00 0.00 H new ATOM 350 N VAL A 21 4.175 -11.122 3.176 1.00 0.00 N ATOM 351 CA VAL A 21 3.389 -12.347 3.070 1.00 0.00 C ATOM 352 C VAL A 21 1.894 -12.046 2.993 1.00 0.00 C ATOM 353 O VAL A 21 1.184 -12.598 2.152 1.00 0.00 O ATOM 354 CB VAL A 21 3.655 -13.296 4.254 1.00 0.00 C ATOM 355 CG1 VAL A 21 5.116 -13.715 4.286 1.00 0.00 C ATOM 356 CG2 VAL A 21 3.251 -12.644 5.570 1.00 0.00 C ATOM 0 H VAL A 21 4.087 -10.639 4.070 1.00 0.00 H new ATOM 0 HA VAL A 21 3.701 -12.837 2.148 1.00 0.00 H new ATOM 0 HB VAL A 21 3.046 -14.190 4.119 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.284 -14.385 5.129 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.367 -14.229 3.358 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.746 -12.832 4.393 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.448 -13.332 6.392 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.827 -11.730 5.715 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.188 -12.402 5.545 1.00 0.00 H new ATOM 366 N ASP A 22 1.423 -11.169 3.874 1.00 0.00 N ATOM 367 CA ASP A 22 0.011 -10.799 3.900 1.00 0.00 C ATOM 368 C ASP A 22 -0.152 -9.283 3.851 1.00 0.00 C ATOM 369 O ASP A 22 0.814 -8.542 4.017 1.00 0.00 O ATOM 370 CB ASP A 22 -0.662 -11.358 5.156 1.00 0.00 C ATOM 371 CG ASP A 22 -0.101 -10.758 6.431 1.00 0.00 C ATOM 372 OD1 ASP A 22 1.067 -11.048 6.760 1.00 0.00 O ATOM 373 OD2 ASP A 22 -0.832 -9.996 7.101 1.00 0.00 O ATOM 0 H ASP A 22 1.996 -10.702 4.577 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.469 -11.227 3.020 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.733 -11.163 5.107 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.535 -12.440 5.181 1.00 0.00 H new ATOM 378 N ALA A 23 -1.382 -8.828 3.624 1.00 0.00 N ATOM 379 CA ALA A 23 -1.659 -7.401 3.556 1.00 0.00 C ATOM 380 C ALA A 23 -1.672 -6.778 4.941 1.00 0.00 C ATOM 381 O ALA A 23 -1.167 -5.672 5.138 1.00 0.00 O ATOM 382 CB ALA A 23 -2.980 -7.141 2.847 1.00 0.00 C ATOM 0 H ALA A 23 -2.197 -9.426 3.485 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.859 -6.935 2.981 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -3.167 -6.068 2.808 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.933 -7.539 1.833 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.788 -7.630 3.392 1.00 0.00 H new ATOM 388 N ALA A 24 -2.238 -7.496 5.911 1.00 0.00 N ATOM 389 CA ALA A 24 -2.291 -7.005 7.282 1.00 0.00 C ATOM 390 C ALA A 24 -0.912 -6.525 7.714 1.00 0.00 C ATOM 391 O ALA A 24 -0.756 -5.414 8.227 1.00 0.00 O ATOM 392 CB ALA A 24 -2.798 -8.091 8.219 1.00 0.00 C ATOM 0 H ALA A 24 -2.663 -8.413 5.772 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.985 -6.166 7.329 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.831 -7.706 9.238 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.799 -8.396 7.914 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.128 -8.950 8.177 1.00 0.00 H new ATOM 398 N THR A 25 0.087 -7.362 7.471 1.00 0.00 N ATOM 399 CA THR A 25 1.458 -7.020 7.804 1.00 0.00 C ATOM 400 C THR A 25 1.961 -5.946 6.855 1.00 0.00 C ATOM 401 O THR A 25 2.620 -4.994 7.272 1.00 0.00 O ATOM 402 CB THR A 25 2.357 -8.264 7.740 1.00 0.00 C ATOM 403 OG1 THR A 25 2.282 -8.994 8.951 1.00 0.00 O ATOM 404 CG2 THR A 25 3.817 -7.950 7.485 1.00 0.00 C ATOM 0 H THR A 25 -0.029 -8.281 7.045 1.00 0.00 H new ATOM 0 HA THR A 25 1.490 -6.635 8.823 1.00 0.00 H new ATOM 0 HB THR A 25 1.981 -8.844 6.897 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.859 -9.784 8.893 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.388 -8.878 7.453 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.916 -7.430 6.532 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.198 -7.316 8.286 1.00 0.00 H new ATOM 412 N ALA A 26 1.629 -6.091 5.572 1.00 0.00 N ATOM 413 CA ALA A 26 2.036 -5.108 4.580 1.00 0.00 C ATOM 414 C ALA A 26 1.633 -3.725 5.062 1.00 0.00 C ATOM 415 O ALA A 26 2.458 -2.824 5.178 1.00 0.00 O ATOM 416 CB ALA A 26 1.402 -5.414 3.230 1.00 0.00 C ATOM 0 H ALA A 26 1.086 -6.871 5.203 1.00 0.00 H new ATOM 0 HA ALA A 26 3.118 -5.146 4.453 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.719 -4.667 2.502 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.716 -6.403 2.896 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.316 -5.391 3.324 1.00 0.00 H new ATOM 422 N GLU A 27 0.352 -3.592 5.377 1.00 0.00 N ATOM 423 CA GLU A 27 -0.199 -2.349 5.887 1.00 0.00 C ATOM 424 C GLU A 27 0.627 -1.840 7.061 1.00 0.00 C ATOM 425 O GLU A 27 0.794 -0.638 7.241 1.00 0.00 O ATOM 426 CB GLU A 27 -1.640 -2.578 6.341 1.00 0.00 C ATOM 427 CG GLU A 27 -2.316 -1.330 6.887 1.00 0.00 C ATOM 428 CD GLU A 27 -3.821 -1.364 6.722 1.00 0.00 C ATOM 429 OE1 GLU A 27 -4.304 -1.066 5.607 1.00 0.00 O ATOM 430 OE2 GLU A 27 -4.521 -1.687 7.705 1.00 0.00 O ATOM 0 H GLU A 27 -0.332 -4.343 5.286 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.175 -1.604 5.092 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -2.221 -2.956 5.500 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.651 -3.351 7.109 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.072 -1.222 7.944 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -1.918 -0.453 6.377 1.00 0.00 H new ATOM 437 N LYS A 28 1.149 -2.769 7.856 1.00 0.00 N ATOM 438 CA LYS A 28 1.965 -2.405 9.006 1.00 0.00 C ATOM 439 C LYS A 28 3.283 -1.799 8.543 1.00 0.00 C ATOM 440 O LYS A 28 3.686 -0.727 8.994 1.00 0.00 O ATOM 441 CB LYS A 28 2.226 -3.632 9.885 1.00 0.00 C ATOM 442 CG LYS A 28 1.462 -3.612 11.201 1.00 0.00 C ATOM 443 CD LYS A 28 2.393 -3.759 12.393 1.00 0.00 C ATOM 444 CE LYS A 28 2.499 -5.208 12.840 1.00 0.00 C ATOM 445 NZ LYS A 28 3.526 -5.387 13.904 1.00 0.00 N ATOM 0 H LYS A 28 1.022 -3.773 7.725 1.00 0.00 H new ATOM 0 HA LYS A 28 1.425 -1.664 9.596 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.954 -4.530 9.330 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.294 -3.698 10.095 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.907 -2.678 11.286 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.730 -4.419 11.209 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.383 -3.384 12.132 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.028 -3.148 13.219 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.531 -5.546 13.209 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.750 -5.835 11.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.568 -6.388 14.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.455 -5.089 13.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.274 -4.809 14.731 1.00 0.00 H new ATOM 459 N TYR A 29 3.942 -2.494 7.625 1.00 0.00 N ATOM 460 CA TYR A 29 5.210 -2.035 7.077 1.00 0.00 C ATOM 461 C TYR A 29 4.994 -0.842 6.151 1.00 0.00 C ATOM 462 O TYR A 29 5.524 0.245 6.382 1.00 0.00 O ATOM 463 CB TYR A 29 5.885 -3.169 6.302 1.00 0.00 C ATOM 464 CG TYR A 29 7.203 -2.773 5.675 1.00 0.00 C ATOM 465 CD1 TYR A 29 7.239 -1.933 4.570 1.00 0.00 C ATOM 466 CD2 TYR A 29 8.407 -3.234 6.188 1.00 0.00 C ATOM 467 CE1 TYR A 29 8.435 -1.564 3.993 1.00 0.00 C ATOM 468 CE2 TYR A 29 9.611 -2.868 5.618 1.00 0.00 C ATOM 469 CZ TYR A 29 9.620 -2.032 4.520 1.00 0.00 C ATOM 470 OH TYR A 29 10.815 -1.666 3.947 1.00 0.00 O ATOM 0 H TYR A 29 3.617 -3.382 7.243 1.00 0.00 H new ATOM 0 HA TYR A 29 5.851 -1.727 7.903 1.00 0.00 H new ATOM 0 HB2 TYR A 29 6.051 -4.010 6.976 1.00 0.00 H new ATOM 0 HB3 TYR A 29 5.210 -3.516 5.520 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.313 -1.562 4.155 1.00 0.00 H new ATOM 0 HD2 TYR A 29 8.403 -3.889 7.046 1.00 0.00 H new ATOM 0 HE1 TYR A 29 8.444 -0.912 3.132 1.00 0.00 H new ATOM 0 HE2 TYR A 29 10.540 -3.234 6.029 1.00 0.00 H new ATOM 0 HH TYR A 29 11.554 -2.080 4.439 1.00 0.00 H new ATOM 480 N PHE A 30 4.219 -1.066 5.097 1.00 0.00 N ATOM 481 CA PHE A 30 3.924 -0.034 4.108 1.00 0.00 C ATOM 482 C PHE A 30 3.466 1.266 4.766 1.00 0.00 C ATOM 483 O PHE A 30 3.973 2.339 4.440 1.00 0.00 O ATOM 484 CB PHE A 30 2.865 -0.550 3.123 1.00 0.00 C ATOM 485 CG PHE A 30 3.407 -0.943 1.765 1.00 0.00 C ATOM 486 CD1 PHE A 30 4.704 -0.622 1.382 1.00 0.00 C ATOM 487 CD2 PHE A 30 2.607 -1.640 0.869 1.00 0.00 C ATOM 488 CE1 PHE A 30 5.190 -0.988 0.143 1.00 0.00 C ATOM 489 CE2 PHE A 30 3.092 -2.005 -0.374 1.00 0.00 C ATOM 490 CZ PHE A 30 4.383 -1.680 -0.735 1.00 0.00 C ATOM 0 H PHE A 30 3.778 -1.965 4.903 1.00 0.00 H new ATOM 0 HA PHE A 30 4.842 0.190 3.564 1.00 0.00 H new ATOM 0 HB2 PHE A 30 2.367 -1.413 3.565 1.00 0.00 H new ATOM 0 HB3 PHE A 30 2.107 0.221 2.988 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.341 -0.078 2.064 1.00 0.00 H new ATOM 0 HD2 PHE A 30 1.596 -1.900 1.146 1.00 0.00 H new ATOM 0 HE1 PHE A 30 6.201 -0.733 -0.138 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.459 -2.545 -1.063 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.761 -1.967 -1.705 1.00 0.00 H new ATOM 500 N LYS A 31 2.513 1.174 5.689 1.00 0.00 N ATOM 501 CA LYS A 31 2.017 2.361 6.374 1.00 0.00 C ATOM 502 C LYS A 31 3.134 3.033 7.162 1.00 0.00 C ATOM 503 O LYS A 31 3.182 4.256 7.273 1.00 0.00 O ATOM 504 CB LYS A 31 0.860 2.003 7.309 1.00 0.00 C ATOM 505 CG LYS A 31 0.181 3.214 7.926 1.00 0.00 C ATOM 506 CD LYS A 31 -1.029 2.812 8.756 1.00 0.00 C ATOM 507 CE LYS A 31 -0.641 2.490 10.192 1.00 0.00 C ATOM 508 NZ LYS A 31 -1.459 3.256 11.172 1.00 0.00 N ATOM 0 H LYS A 31 2.073 0.300 5.977 1.00 0.00 H new ATOM 0 HA LYS A 31 1.653 3.058 5.619 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.121 1.425 6.754 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.233 1.360 8.106 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.892 3.751 8.554 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.129 3.900 7.138 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.761 3.620 8.749 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.508 1.943 8.304 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.765 1.422 10.371 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.414 2.718 10.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.164 3.009 12.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.321 4.275 11.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.464 3.020 11.045 1.00 0.00 H new ATOM 522 N LEU A 32 4.037 2.221 7.708 1.00 0.00 N ATOM 523 CA LEU A 32 5.161 2.736 8.478 1.00 0.00 C ATOM 524 C LEU A 32 6.122 3.517 7.585 1.00 0.00 C ATOM 525 O LEU A 32 6.806 4.431 8.044 1.00 0.00 O ATOM 526 CB LEU A 32 5.899 1.587 9.170 1.00 0.00 C ATOM 527 CG LEU A 32 5.862 1.625 10.699 1.00 0.00 C ATOM 528 CD1 LEU A 32 4.885 0.593 11.232 1.00 0.00 C ATOM 529 CD2 LEU A 32 7.252 1.395 11.276 1.00 0.00 C ATOM 0 H LEU A 32 4.010 1.204 7.630 1.00 0.00 H new ATOM 0 HA LEU A 32 4.771 3.415 9.236 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.468 0.644 8.834 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.940 1.596 8.846 1.00 0.00 H new ATOM 0 HG LEU A 32 5.523 2.613 11.010 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.871 0.634 12.321 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.887 0.805 10.848 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.194 -0.401 10.910 1.00 0.00 H new ATOM 0 HD21 LEU A 32 7.204 1.426 12.364 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.622 0.421 10.957 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.927 2.174 10.921 1.00 0.00 H new ATOM 541 N TYR A 33 6.164 3.149 6.307 1.00 0.00 N ATOM 542 CA TYR A 33 7.039 3.812 5.348 1.00 0.00 C ATOM 543 C TYR A 33 6.430 5.133 4.892 1.00 0.00 C ATOM 544 O TYR A 33 7.055 6.190 5.002 1.00 0.00 O ATOM 545 CB TYR A 33 7.284 2.896 4.142 1.00 0.00 C ATOM 546 CG TYR A 33 7.905 3.594 2.952 1.00 0.00 C ATOM 547 CD1 TYR A 33 7.131 4.368 2.095 1.00 0.00 C ATOM 548 CD2 TYR A 33 9.263 3.476 2.685 1.00 0.00 C ATOM 549 CE1 TYR A 33 7.696 5.004 1.006 1.00 0.00 C ATOM 550 CE2 TYR A 33 9.833 4.110 1.597 1.00 0.00 C ATOM 551 CZ TYR A 33 9.047 4.872 0.761 1.00 0.00 C ATOM 552 OH TYR A 33 9.611 5.505 -0.320 1.00 0.00 O ATOM 0 H TYR A 33 5.602 2.395 5.913 1.00 0.00 H new ATOM 0 HA TYR A 33 7.992 4.022 5.833 1.00 0.00 H new ATOM 0 HB2 TYR A 33 7.934 2.076 4.448 1.00 0.00 H new ATOM 0 HB3 TYR A 33 6.336 2.454 3.836 1.00 0.00 H new ATOM 0 HD1 TYR A 33 6.073 4.474 2.283 1.00 0.00 H new ATOM 0 HD2 TYR A 33 9.883 2.880 3.338 1.00 0.00 H new ATOM 0 HE1 TYR A 33 7.082 5.602 0.349 1.00 0.00 H new ATOM 0 HE2 TYR A 33 10.891 4.008 1.403 1.00 0.00 H new ATOM 0 HH TYR A 33 10.571 5.310 -0.349 1.00 0.00 H new ATOM 562 N ALA A 34 5.208 5.067 4.376 1.00 0.00 N ATOM 563 CA ALA A 34 4.513 6.252 3.897 1.00 0.00 C ATOM 564 C ALA A 34 4.348 7.290 5.005 1.00 0.00 C ATOM 565 O ALA A 34 4.189 8.480 4.733 1.00 0.00 O ATOM 566 CB ALA A 34 3.155 5.866 3.328 1.00 0.00 C ATOM 0 H ALA A 34 4.678 4.201 4.279 1.00 0.00 H new ATOM 0 HA ALA A 34 5.118 6.701 3.109 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.642 6.760 2.972 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.292 5.172 2.499 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.557 5.390 4.105 1.00 0.00 H new ATOM 572 N ASN A 35 4.384 6.833 6.254 1.00 0.00 N ATOM 573 CA ASN A 35 4.236 7.725 7.399 1.00 0.00 C ATOM 574 C ASN A 35 5.568 8.368 7.776 1.00 0.00 C ATOM 575 O ASN A 35 5.616 9.530 8.181 1.00 0.00 O ATOM 576 CB ASN A 35 3.670 6.964 8.598 1.00 0.00 C ATOM 577 CG ASN A 35 2.217 6.569 8.397 1.00 0.00 C ATOM 578 OD1 ASN A 35 1.649 6.773 7.326 1.00 0.00 O ATOM 579 ND2 ASN A 35 1.611 6.004 9.434 1.00 0.00 N ATOM 0 H ASN A 35 4.514 5.851 6.498 1.00 0.00 H new ATOM 0 HA ASN A 35 3.542 8.516 7.116 1.00 0.00 H new ATOM 0 HB2 ASN A 35 4.267 6.069 8.772 1.00 0.00 H new ATOM 0 HB3 ASN A 35 3.756 7.583 9.491 1.00 0.00 H new ATOM 0 HD21 ASN A 35 0.634 5.720 9.361 1.00 0.00 H new ATOM 0 HD22 ASN A 35 2.122 5.854 10.304 1.00 0.00 H new ATOM 586 N ALA A 36 6.649 7.604 7.646 1.00 0.00 N ATOM 587 CA ALA A 36 7.977 8.103 7.980 1.00 0.00 C ATOM 588 C ALA A 36 8.642 8.761 6.773 1.00 0.00 C ATOM 589 O ALA A 36 8.997 9.941 6.816 1.00 0.00 O ATOM 590 CB ALA A 36 8.846 6.971 8.511 1.00 0.00 C ATOM 0 H ALA A 36 6.631 6.640 7.313 1.00 0.00 H new ATOM 0 HA ALA A 36 7.867 8.861 8.756 1.00 0.00 H new ATOM 0 HB1 ALA A 36 9.835 7.357 8.757 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.388 6.550 9.406 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.938 6.195 7.751 1.00 0.00 H new ATOM 596 N LYS A 37 8.814 7.995 5.702 1.00 0.00 N ATOM 597 CA LYS A 37 9.441 8.505 4.487 1.00 0.00 C ATOM 598 C LYS A 37 8.712 9.741 3.966 1.00 0.00 C ATOM 599 O LYS A 37 9.340 10.718 3.565 1.00 0.00 O ATOM 600 CB LYS A 37 9.470 7.417 3.409 1.00 0.00 C ATOM 601 CG LYS A 37 10.865 6.894 3.107 1.00 0.00 C ATOM 602 CD LYS A 37 11.389 6.020 4.233 1.00 0.00 C ATOM 603 CE LYS A 37 12.410 5.015 3.730 1.00 0.00 C ATOM 604 NZ LYS A 37 13.801 5.533 3.837 1.00 0.00 N ATOM 0 H LYS A 37 8.528 7.017 5.650 1.00 0.00 H new ATOM 0 HA LYS A 37 10.463 8.793 4.731 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.841 6.586 3.727 1.00 0.00 H new ATOM 0 HB3 LYS A 37 9.034 7.814 2.492 1.00 0.00 H new ATOM 0 HG2 LYS A 37 10.847 6.322 2.179 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.543 7.733 2.951 1.00 0.00 H new ATOM 0 HD2 LYS A 37 11.842 6.647 5.001 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.558 5.492 4.702 1.00 0.00 H new ATOM 0 HE2 LYS A 37 12.322 4.091 4.302 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.194 4.768 2.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 14.466 4.816 3.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 13.893 6.400 3.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 14.017 5.745 4.832 1.00 0.00 H new ATOM 618 N THR A 38 7.384 9.689 3.970 1.00 0.00 N ATOM 619 CA THR A 38 6.576 10.803 3.496 1.00 0.00 C ATOM 620 C THR A 38 5.312 10.956 4.349 1.00 0.00 C ATOM 621 O THR A 38 5.289 10.546 5.508 1.00 0.00 O ATOM 622 CB THR A 38 6.205 10.595 2.025 1.00 0.00 C ATOM 623 OG1 THR A 38 5.175 9.632 1.898 1.00 0.00 O ATOM 624 CG2 THR A 38 7.371 10.135 1.174 1.00 0.00 C ATOM 0 H THR A 38 6.846 8.886 4.297 1.00 0.00 H new ATOM 0 HA THR A 38 7.161 11.718 3.586 1.00 0.00 H new ATOM 0 HB THR A 38 5.877 11.572 1.669 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.324 8.907 2.540 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.041 10.007 0.143 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.165 10.881 1.210 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.748 9.186 1.555 1.00 0.00 H new ATOM 632 N VAL A 39 4.264 11.547 3.777 1.00 0.00 N ATOM 633 CA VAL A 39 3.010 11.741 4.496 1.00 0.00 C ATOM 634 C VAL A 39 1.970 10.718 4.063 1.00 0.00 C ATOM 635 O VAL A 39 2.196 9.941 3.136 1.00 0.00 O ATOM 636 CB VAL A 39 2.449 13.158 4.273 1.00 0.00 C ATOM 637 CG1 VAL A 39 3.295 14.191 5.002 1.00 0.00 C ATOM 638 CG2 VAL A 39 2.368 13.472 2.790 1.00 0.00 C ATOM 0 H VAL A 39 4.260 11.899 2.819 1.00 0.00 H new ATOM 0 HA VAL A 39 3.226 11.609 5.556 1.00 0.00 H new ATOM 0 HB VAL A 39 1.440 13.198 4.684 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.882 15.185 4.832 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.292 13.975 6.070 1.00 0.00 H new ATOM 0 HG13 VAL A 39 4.318 14.154 4.627 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.969 14.477 2.652 1.00 0.00 H new ATOM 0 HG22 VAL A 39 3.364 13.413 2.351 1.00 0.00 H new ATOM 0 HG23 VAL A 39 1.712 12.752 2.301 1.00 0.00 H new ATOM 648 N GLU A 40 0.827 10.721 4.740 1.00 0.00 N ATOM 649 CA GLU A 40 -0.247 9.786 4.423 1.00 0.00 C ATOM 650 C GLU A 40 -1.585 10.511 4.298 1.00 0.00 C ATOM 651 O GLU A 40 -2.021 11.186 5.223 1.00 0.00 O ATOM 652 CB GLU A 40 -0.340 8.704 5.499 1.00 0.00 C ATOM 653 CG GLU A 40 -0.712 9.241 6.874 1.00 0.00 C ATOM 654 CD GLU A 40 -2.070 8.755 7.344 1.00 0.00 C ATOM 655 OE1 GLU A 40 -2.918 8.438 6.482 1.00 0.00 O ATOM 656 OE2 GLU A 40 -2.287 8.693 8.572 1.00 0.00 O ATOM 0 H GLU A 40 0.620 11.358 5.509 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.018 9.320 3.465 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -1.080 7.964 5.195 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.618 8.188 5.567 1.00 0.00 H new ATOM 0 HG2 GLU A 40 0.047 8.939 7.595 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.710 10.331 6.847 1.00 0.00 H new ATOM 663 N GLY A 41 -2.229 10.358 3.144 1.00 0.00 N ATOM 664 CA GLY A 41 -3.506 10.995 2.914 1.00 0.00 C ATOM 665 C GLY A 41 -4.560 10.020 2.425 1.00 0.00 C ATOM 666 O GLY A 41 -4.891 9.059 3.113 1.00 0.00 O ATOM 0 H GLY A 41 -1.884 9.800 2.363 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.848 11.462 3.838 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -3.384 11.792 2.180 1.00 0.00 H new ATOM 670 N VAL A 42 -5.097 10.281 1.235 1.00 0.00 N ATOM 671 CA VAL A 42 -6.124 9.418 0.658 1.00 0.00 C ATOM 672 C VAL A 42 -5.547 8.070 0.263 1.00 0.00 C ATOM 673 O VAL A 42 -4.727 7.968 -0.648 1.00 0.00 O ATOM 674 CB VAL A 42 -6.789 10.063 -0.569 1.00 0.00 C ATOM 675 CG1 VAL A 42 -7.987 9.241 -1.022 1.00 0.00 C ATOM 676 CG2 VAL A 42 -7.200 11.494 -0.260 1.00 0.00 C ATOM 0 H VAL A 42 -4.839 11.079 0.654 1.00 0.00 H new ATOM 0 HA VAL A 42 -6.881 9.275 1.429 1.00 0.00 H new ATOM 0 HB VAL A 42 -6.065 10.084 -1.384 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -8.445 9.713 -1.891 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -7.659 8.235 -1.286 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -8.716 9.185 -0.214 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -7.669 11.936 -1.139 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -7.907 11.498 0.569 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -6.319 12.075 0.012 1.00 0.00 H new ATOM 686 N TRP A 43 -5.985 7.046 0.975 1.00 0.00 N ATOM 687 CA TRP A 43 -5.532 5.685 0.745 1.00 0.00 C ATOM 688 C TRP A 43 -6.413 4.971 -0.277 1.00 0.00 C ATOM 689 O TRP A 43 -7.602 5.263 -0.400 1.00 0.00 O ATOM 690 CB TRP A 43 -5.553 4.934 2.070 1.00 0.00 C ATOM 691 CG TRP A 43 -4.332 5.160 2.907 1.00 0.00 C ATOM 692 CD1 TRP A 43 -4.119 6.182 3.785 1.00 0.00 C ATOM 693 CD2 TRP A 43 -3.156 4.348 2.940 1.00 0.00 C ATOM 694 NE1 TRP A 43 -2.882 6.051 4.367 1.00 0.00 N ATOM 695 CE2 TRP A 43 -2.270 4.932 3.862 1.00 0.00 C ATOM 696 CE3 TRP A 43 -2.770 3.182 2.279 1.00 0.00 C ATOM 697 CZ2 TRP A 43 -1.019 4.388 4.141 1.00 0.00 C ATOM 698 CZ3 TRP A 43 -1.529 2.640 2.555 1.00 0.00 C ATOM 699 CH2 TRP A 43 -0.665 3.244 3.481 1.00 0.00 C ATOM 0 H TRP A 43 -6.665 7.135 1.730 1.00 0.00 H new ATOM 0 HA TRP A 43 -4.519 5.712 0.343 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -6.433 5.238 2.637 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.655 3.867 1.872 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.820 6.977 3.992 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -2.483 6.683 5.062 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -3.429 2.711 1.564 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -0.353 4.853 4.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.219 1.737 2.050 1.00 0.00 H new ATOM 0 HH2 TRP A 43 0.298 2.797 3.676 1.00 0.00 H new ATOM 710 N THR A 44 -5.817 4.030 -0.999 1.00 0.00 N ATOM 711 CA THR A 44 -6.531 3.261 -2.008 1.00 0.00 C ATOM 712 C THR A 44 -5.821 1.930 -2.255 1.00 0.00 C ATOM 713 O THR A 44 -4.730 1.894 -2.824 1.00 0.00 O ATOM 714 CB THR A 44 -6.632 4.051 -3.315 1.00 0.00 C ATOM 715 OG1 THR A 44 -6.198 5.388 -3.132 1.00 0.00 O ATOM 716 CG2 THR A 44 -8.038 4.100 -3.876 1.00 0.00 C ATOM 0 H THR A 44 -4.833 3.781 -0.902 1.00 0.00 H new ATOM 0 HA THR A 44 -7.539 3.064 -1.642 1.00 0.00 H new ATOM 0 HB THR A 44 -5.991 3.522 -4.021 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.270 5.874 -3.980 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.040 4.675 -4.802 1.00 0.00 H new ATOM 0 HG22 THR A 44 -8.385 3.086 -4.077 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.702 4.574 -3.153 1.00 0.00 H new ATOM 724 N TYR A 45 -6.441 0.843 -1.813 1.00 0.00 N ATOM 725 CA TYR A 45 -5.858 -0.485 -1.976 1.00 0.00 C ATOM 726 C TYR A 45 -6.288 -1.121 -3.292 1.00 0.00 C ATOM 727 O TYR A 45 -7.409 -0.917 -3.759 1.00 0.00 O ATOM 728 CB TYR A 45 -6.258 -1.384 -0.807 1.00 0.00 C ATOM 729 CG TYR A 45 -5.697 -2.788 -0.903 1.00 0.00 C ATOM 730 CD1 TYR A 45 -4.349 -3.001 -1.160 1.00 0.00 C ATOM 731 CD2 TYR A 45 -6.516 -3.897 -0.738 1.00 0.00 C ATOM 732 CE1 TYR A 45 -3.833 -4.282 -1.250 1.00 0.00 C ATOM 733 CE2 TYR A 45 -6.010 -5.179 -0.828 1.00 0.00 C ATOM 734 CZ TYR A 45 -4.671 -5.366 -1.082 1.00 0.00 C ATOM 735 OH TYR A 45 -4.161 -6.640 -1.172 1.00 0.00 O ATOM 0 H TYR A 45 -7.345 0.853 -1.340 1.00 0.00 H new ATOM 0 HA TYR A 45 -4.774 -0.375 -1.991 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -5.919 -0.929 0.123 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -7.345 -1.439 -0.757 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.693 -2.153 -1.292 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -7.567 -3.755 -0.536 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -2.782 -4.432 -1.450 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -6.662 -6.030 -0.700 1.00 0.00 H new ATOM 0 HH TYR A 45 -4.879 -7.291 -1.029 1.00 0.00 H new ATOM 745 N LYS A 46 -5.387 -1.904 -3.876 1.00 0.00 N ATOM 746 CA LYS A 46 -5.665 -2.587 -5.134 1.00 0.00 C ATOM 747 C LYS A 46 -5.548 -4.097 -4.957 1.00 0.00 C ATOM 748 O LYS A 46 -4.490 -4.611 -4.588 1.00 0.00 O ATOM 749 CB LYS A 46 -4.697 -2.111 -6.222 1.00 0.00 C ATOM 750 CG LYS A 46 -5.316 -1.113 -7.188 1.00 0.00 C ATOM 751 CD LYS A 46 -5.139 0.318 -6.707 1.00 0.00 C ATOM 752 CE LYS A 46 -4.296 1.137 -7.672 1.00 0.00 C ATOM 753 NZ LYS A 46 -5.125 2.057 -8.487 1.00 0.00 N ATOM 0 H LYS A 46 -4.457 -2.081 -3.497 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.684 -2.348 -5.438 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.827 -1.656 -5.749 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.340 -2.975 -6.783 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.858 -1.226 -8.171 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -6.378 -1.329 -7.304 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -6.116 0.786 -6.591 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -4.668 0.316 -5.724 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.559 1.712 -7.112 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.744 0.467 -8.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.513 2.597 -9.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -5.812 1.507 -9.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.633 2.714 -7.861 1.00 0.00 H new ATOM 767 N ASP A 47 -6.647 -4.804 -5.216 1.00 0.00 N ATOM 768 CA ASP A 47 -6.673 -6.256 -5.079 1.00 0.00 C ATOM 769 C ASP A 47 -6.361 -6.942 -6.405 1.00 0.00 C ATOM 770 O ASP A 47 -6.899 -8.003 -6.700 1.00 0.00 O ATOM 771 CB ASP A 47 -8.039 -6.713 -4.566 1.00 0.00 C ATOM 772 CG ASP A 47 -8.386 -6.102 -3.224 1.00 0.00 C ATOM 773 OD1 ASP A 47 -8.171 -4.884 -3.052 1.00 0.00 O ATOM 774 OD2 ASP A 47 -8.874 -6.842 -2.344 1.00 0.00 O ATOM 0 H ASP A 47 -7.529 -4.394 -5.521 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.904 -6.539 -4.360 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.805 -6.445 -5.293 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.047 -7.800 -4.480 1.00 0.00 H new ATOM 779 N GLU A 48 -5.475 -6.332 -7.183 1.00 0.00 N ATOM 780 CA GLU A 48 -5.086 -6.890 -8.474 1.00 0.00 C ATOM 781 C GLU A 48 -3.741 -7.599 -8.365 1.00 0.00 C ATOM 782 O GLU A 48 -3.481 -8.576 -9.069 1.00 0.00 O ATOM 783 CB GLU A 48 -5.016 -5.788 -9.532 1.00 0.00 C ATOM 784 CG GLU A 48 -5.099 -6.309 -10.959 1.00 0.00 C ATOM 785 CD GLU A 48 -4.950 -5.208 -11.990 1.00 0.00 C ATOM 786 OE1 GLU A 48 -5.523 -4.118 -11.783 1.00 0.00 O ATOM 787 OE2 GLU A 48 -4.264 -5.435 -13.007 1.00 0.00 O ATOM 0 H GLU A 48 -5.013 -5.454 -6.945 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.840 -7.617 -8.775 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.829 -5.082 -9.364 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.084 -5.236 -9.409 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.321 -7.056 -11.115 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.056 -6.811 -11.104 1.00 0.00 H new ATOM 794 N THR A 49 -2.889 -7.096 -7.477 1.00 0.00 N ATOM 795 CA THR A 49 -1.571 -7.679 -7.273 1.00 0.00 C ATOM 796 C THR A 49 -0.979 -7.203 -5.949 1.00 0.00 C ATOM 797 O THR A 49 0.239 -7.078 -5.812 1.00 0.00 O ATOM 798 CB THR A 49 -0.637 -7.305 -8.421 1.00 0.00 C ATOM 799 OG1 THR A 49 -1.055 -6.099 -9.041 1.00 0.00 O ATOM 800 CG2 THR A 49 -0.571 -8.368 -9.504 1.00 0.00 C ATOM 0 H THR A 49 -3.089 -6.287 -6.889 1.00 0.00 H new ATOM 0 HA THR A 49 -1.678 -8.763 -7.245 1.00 0.00 H new ATOM 0 HB THR A 49 0.348 -7.197 -7.967 1.00 0.00 H new ATOM 0 HG1 THR A 49 -0.441 -5.877 -9.772 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.109 -8.043 -10.292 1.00 0.00 H new ATOM 0 HG22 THR A 49 -0.209 -9.303 -9.075 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.565 -8.522 -9.924 1.00 0.00 H new ATOM 808 N LYS A 50 -1.846 -6.938 -4.978 1.00 0.00 N ATOM 809 CA LYS A 50 -1.408 -6.476 -3.664 1.00 0.00 C ATOM 810 C LYS A 50 -0.634 -5.167 -3.780 1.00 0.00 C ATOM 811 O LYS A 50 0.598 -5.163 -3.779 1.00 0.00 O ATOM 812 CB LYS A 50 -0.538 -7.539 -2.994 1.00 0.00 C ATOM 813 CG LYS A 50 -1.313 -8.768 -2.545 1.00 0.00 C ATOM 814 CD LYS A 50 -1.669 -9.660 -3.725 1.00 0.00 C ATOM 815 CE LYS A 50 -2.128 -11.034 -3.266 1.00 0.00 C ATOM 816 NZ LYS A 50 -3.609 -11.173 -3.318 1.00 0.00 N ATOM 0 H LYS A 50 -2.857 -7.035 -5.075 1.00 0.00 H new ATOM 0 HA LYS A 50 -2.293 -6.301 -3.052 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.244 -7.847 -3.688 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.041 -7.098 -2.130 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.719 -9.332 -1.826 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -2.224 -8.459 -2.033 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.457 -9.190 -4.313 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.803 -9.764 -4.378 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.670 -11.798 -3.894 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.783 -11.210 -2.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.880 -12.124 -2.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -4.046 -10.461 -2.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -3.937 -11.031 -4.295 1.00 0.00 H new ATOM 830 N THR A 51 -1.359 -4.058 -3.888 1.00 0.00 N ATOM 831 CA THR A 51 -0.725 -2.750 -4.009 1.00 0.00 C ATOM 832 C THR A 51 -1.505 -1.680 -3.247 1.00 0.00 C ATOM 833 O THR A 51 -2.729 -1.601 -3.335 1.00 0.00 O ATOM 834 CB THR A 51 -0.610 -2.357 -5.483 1.00 0.00 C ATOM 835 OG1 THR A 51 0.116 -3.332 -6.206 1.00 0.00 O ATOM 836 CG2 THR A 51 0.073 -1.023 -5.695 1.00 0.00 C ATOM 0 H THR A 51 -2.379 -4.038 -3.894 1.00 0.00 H new ATOM 0 HA THR A 51 0.271 -2.819 -3.572 1.00 0.00 H new ATOM 0 HB THR A 51 -1.636 -2.282 -5.843 1.00 0.00 H new ATOM 0 HG1 THR A 51 0.177 -3.063 -7.147 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.122 -0.805 -6.762 1.00 0.00 H new ATOM 0 HG22 THR A 51 -0.493 -0.240 -5.190 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.083 -1.062 -5.286 1.00 0.00 H new ATOM 844 N PHE A 52 -0.774 -0.853 -2.503 1.00 0.00 N ATOM 845 CA PHE A 52 -1.380 0.225 -1.728 1.00 0.00 C ATOM 846 C PHE A 52 -1.137 1.571 -2.405 1.00 0.00 C ATOM 847 O PHE A 52 -0.013 1.884 -2.798 1.00 0.00 O ATOM 848 CB PHE A 52 -0.803 0.251 -0.311 1.00 0.00 C ATOM 849 CG PHE A 52 -1.351 -0.818 0.589 1.00 0.00 C ATOM 850 CD1 PHE A 52 -0.904 -2.125 0.486 1.00 0.00 C ATOM 851 CD2 PHE A 52 -2.312 -0.516 1.542 1.00 0.00 C ATOM 852 CE1 PHE A 52 -1.402 -3.111 1.317 1.00 0.00 C ATOM 853 CE2 PHE A 52 -2.812 -1.498 2.377 1.00 0.00 C ATOM 854 CZ PHE A 52 -2.357 -2.797 2.262 1.00 0.00 C ATOM 0 H PHE A 52 0.241 -0.910 -2.421 1.00 0.00 H new ATOM 0 HA PHE A 52 -2.453 0.044 -1.673 1.00 0.00 H new ATOM 0 HB2 PHE A 52 0.280 0.144 -0.368 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -1.004 1.225 0.135 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.157 -2.377 -0.253 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.674 0.497 1.633 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -1.044 -4.126 1.227 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.557 -1.250 3.118 1.00 0.00 H new ATOM 0 HZ PHE A 52 -2.748 -3.566 2.911 1.00 0.00 H new ATOM 864 N THR A 53 -2.194 2.364 -2.542 1.00 0.00 N ATOM 865 CA THR A 53 -2.086 3.677 -3.172 1.00 0.00 C ATOM 866 C THR A 53 -2.477 4.782 -2.196 1.00 0.00 C ATOM 867 O THR A 53 -3.607 4.835 -1.727 1.00 0.00 O ATOM 868 CB THR A 53 -2.974 3.743 -4.415 1.00 0.00 C ATOM 869 OG1 THR A 53 -2.640 2.709 -5.324 1.00 0.00 O ATOM 870 CG2 THR A 53 -2.869 5.058 -5.156 1.00 0.00 C ATOM 0 H THR A 53 -3.133 2.122 -2.227 1.00 0.00 H new ATOM 0 HA THR A 53 -1.047 3.827 -3.467 1.00 0.00 H new ATOM 0 HB THR A 53 -3.994 3.632 -4.048 1.00 0.00 H new ATOM 0 HG1 THR A 53 -3.095 1.882 -5.060 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.524 5.038 -6.027 1.00 0.00 H new ATOM 0 HG22 THR A 53 -3.168 5.872 -4.496 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.840 5.212 -5.480 1.00 0.00 H new ATOM 878 N VAL A 54 -1.531 5.665 -1.896 1.00 0.00 N ATOM 879 CA VAL A 54 -1.781 6.767 -0.973 1.00 0.00 C ATOM 880 C VAL A 54 -1.150 8.058 -1.486 1.00 0.00 C ATOM 881 O VAL A 54 -0.063 8.040 -2.054 1.00 0.00 O ATOM 882 CB VAL A 54 -1.236 6.455 0.433 1.00 0.00 C ATOM 883 CG1 VAL A 54 0.271 6.252 0.391 1.00 0.00 C ATOM 884 CG2 VAL A 54 -1.609 7.558 1.414 1.00 0.00 C ATOM 0 H VAL A 54 -0.585 5.640 -2.278 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.861 6.896 -0.909 1.00 0.00 H new ATOM 0 HB VAL A 54 -1.694 5.528 0.779 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.637 6.033 1.394 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.508 5.420 -0.272 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.750 7.158 0.020 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -1.214 7.316 2.401 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.187 8.504 1.076 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -2.694 7.644 1.469 1.00 0.00 H new ATOM 894 N THR A 55 -1.834 9.176 -1.284 1.00 0.00 N ATOM 895 CA THR A 55 -1.320 10.467 -1.731 1.00 0.00 C ATOM 896 C THR A 55 -1.631 11.557 -0.711 1.00 0.00 C ATOM 897 O THR A 55 -2.352 11.327 0.261 1.00 0.00 O ATOM 898 CB THR A 55 -1.915 10.833 -3.093 1.00 0.00 C ATOM 899 OG1 THR A 55 -1.757 12.215 -3.358 1.00 0.00 O ATOM 900 CG2 THR A 55 -3.385 10.508 -3.202 1.00 0.00 C ATOM 0 H THR A 55 -2.740 9.217 -0.817 1.00 0.00 H new ATOM 0 HA THR A 55 -0.237 10.387 -1.829 1.00 0.00 H new ATOM 0 HB THR A 55 -1.369 10.232 -3.820 1.00 0.00 H new ATOM 0 HG1 THR A 55 -2.143 12.426 -4.234 1.00 0.00 H new ATOM 0 HG21 THR A 55 -3.748 10.791 -4.190 1.00 0.00 H new ATOM 0 HG22 THR A 55 -3.533 9.438 -3.053 1.00 0.00 H new ATOM 0 HG23 THR A 55 -3.937 11.060 -2.441 1.00 0.00 H new ATOM 908 N GLU A 56 -1.081 12.747 -0.936 1.00 0.00 N ATOM 909 CA GLU A 56 -1.295 13.869 -0.039 1.00 0.00 C ATOM 910 C GLU A 56 -1.399 15.177 -0.819 1.00 0.00 C ATOM 911 O GLU A 56 -0.761 15.281 -1.886 1.00 0.00 O ATOM 912 CB GLU A 56 -0.166 13.962 0.987 1.00 0.00 C ATOM 913 CG GLU A 56 -0.596 14.548 2.320 1.00 0.00 C ATOM 914 CD GLU A 56 -0.238 16.015 2.452 1.00 0.00 C ATOM 915 OE1 GLU A 56 0.862 16.403 2.017 1.00 0.00 O ATOM 916 OE2 GLU A 56 -1.062 16.778 2.995 1.00 0.00 O ATOM 917 OXT GLU A 56 -2.114 16.086 -0.354 1.00 0.00 O ATOM 0 H GLU A 56 -0.483 12.955 -1.735 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.235 13.702 0.487 1.00 0.00 H new ATOM 0 HB2 GLU A 56 0.244 12.966 1.154 1.00 0.00 H new ATOM 0 HB3 GLU A 56 0.638 14.572 0.575 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -1.673 14.429 2.435 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -0.125 13.988 3.128 1.00 0.00 H new TER 924 GLU A 56