USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 427 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 49 THR OG1 : rot 109:sc= 0.698 USER MOD Set 1.2: A 51 THR OG1 : rot 180:sc= 1.14 USER MOD Set 2.1: A 3 TYR OH : rot 165:sc= 0.0362 USER MOD Set 2.2: A 45 TYR OH : rot -139:sc= 1.72 USER MOD Set 3.1: A 14 TYR OH : rot -130:sc= 0.346 USER MOD Set 3.2: A 16 THR OG1 : rot -119:sc= 1.57 USER MOD Single : A 1 MET CE :methyl -132:sc= -2.01 (180deg=-6.1!) USER MOD Single : A 1 MET N :NH3+ 170:sc= -4.31! (180deg=-4.82!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -6.12! C(o=-6.1!,f=-13!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 11 ASN : amide:sc= -0.0226 K(o=-0.023,f=-1.1) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0175 USER MOD Single : A 28 ASN : amide:sc= -0.126 K(o=-0.13,f=-2.4!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 153:sc= -0.286 (180deg=-1.09) USER MOD Single : A 53 THR OG1 : rot 180:sc= -1.77 USER MOD Single : A 55 GLN : amide:sc= -0.479 K(o=-0.48,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.075 2.178 4.271 1.00 0.00 N ATOM 2 CA MET A 1 12.420 3.478 3.638 1.00 0.00 C ATOM 3 C MET A 1 11.225 4.057 2.885 1.00 0.00 C ATOM 4 O MET A 1 10.087 3.636 3.091 1.00 0.00 O ATOM 5 CB MET A 1 13.595 3.257 2.682 1.00 0.00 C ATOM 6 CG MET A 1 14.623 4.375 2.716 1.00 0.00 C ATOM 7 SD MET A 1 16.302 3.771 2.976 1.00 0.00 S ATOM 8 CE MET A 1 16.364 3.705 4.765 1.00 0.00 C ATOM 0 H1 MET A 1 12.940 1.726 4.630 1.00 0.00 H new ATOM 0 H2 MET A 1 11.416 2.340 5.060 1.00 0.00 H new ATOM 0 H3 MET A 1 11.626 1.557 3.567 1.00 0.00 H new ATOM 0 HA MET A 1 12.697 4.194 4.412 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.085 2.316 2.933 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.213 3.157 1.666 1.00 0.00 H new ATOM 0 HG2 MET A 1 14.582 4.929 1.778 1.00 0.00 H new ATOM 0 HG3 MET A 1 14.366 5.075 3.511 1.00 0.00 H new ATOM 0 HE1 MET A 1 17.280 4.181 5.115 1.00 0.00 H new ATOM 0 HE2 MET A 1 15.502 4.228 5.178 1.00 0.00 H new ATOM 0 HE3 MET A 1 16.348 2.665 5.092 1.00 0.00 H new ATOM 20 N TYR A 2 11.494 5.021 2.011 1.00 0.00 N ATOM 21 CA TYR A 2 10.446 5.654 1.228 1.00 0.00 C ATOM 22 C TYR A 2 9.980 4.732 0.114 1.00 0.00 C ATOM 23 O TYR A 2 10.519 4.750 -0.993 1.00 0.00 O ATOM 24 CB TYR A 2 10.937 6.972 0.649 1.00 0.00 C ATOM 25 CG TYR A 2 10.456 8.178 1.418 1.00 0.00 C ATOM 26 CD1 TYR A 2 9.133 8.267 1.832 1.00 0.00 C ATOM 27 CD2 TYR A 2 11.316 9.216 1.736 1.00 0.00 C ATOM 28 CE1 TYR A 2 8.681 9.362 2.540 1.00 0.00 C ATOM 29 CE2 TYR A 2 10.874 10.317 2.446 1.00 0.00 C ATOM 30 CZ TYR A 2 9.553 10.384 2.845 1.00 0.00 C ATOM 31 OH TYR A 2 9.105 11.475 3.552 1.00 0.00 O ATOM 0 H TYR A 2 12.431 5.380 1.829 1.00 0.00 H new ATOM 0 HA TYR A 2 9.601 5.856 1.887 1.00 0.00 H new ATOM 0 HB2 TYR A 2 12.027 6.971 0.634 1.00 0.00 H new ATOM 0 HB3 TYR A 2 10.604 7.053 -0.386 1.00 0.00 H new ATOM 0 HD1 TYR A 2 8.447 7.467 1.596 1.00 0.00 H new ATOM 0 HD2 TYR A 2 12.349 9.165 1.424 1.00 0.00 H new ATOM 0 HE1 TYR A 2 7.649 9.417 2.853 1.00 0.00 H new ATOM 0 HE2 TYR A 2 11.556 11.119 2.687 1.00 0.00 H new ATOM 0 HH TYR A 2 9.844 12.104 3.685 1.00 0.00 H new ATOM 41 N TYR A 3 8.979 3.925 0.423 1.00 0.00 N ATOM 42 CA TYR A 3 8.430 2.983 -0.535 1.00 0.00 C ATOM 43 C TYR A 3 7.081 3.480 -1.042 1.00 0.00 C ATOM 44 O TYR A 3 6.375 4.199 -0.337 1.00 0.00 O ATOM 45 CB TYR A 3 8.294 1.606 0.115 1.00 0.00 C ATOM 46 CG TYR A 3 9.605 0.851 0.252 1.00 0.00 C ATOM 47 CD1 TYR A 3 10.829 1.478 0.034 1.00 0.00 C ATOM 48 CD2 TYR A 3 9.616 -0.490 0.612 1.00 0.00 C ATOM 49 CE1 TYR A 3 12.019 0.789 0.169 1.00 0.00 C ATOM 50 CE2 TYR A 3 10.804 -1.184 0.752 1.00 0.00 C ATOM 51 CZ TYR A 3 12.003 -0.540 0.528 1.00 0.00 C ATOM 52 OH TYR A 3 13.185 -1.228 0.666 1.00 0.00 O ATOM 0 H TYR A 3 8.528 3.905 1.338 1.00 0.00 H new ATOM 0 HA TYR A 3 9.104 2.899 -1.387 1.00 0.00 H new ATOM 0 HB2 TYR A 3 7.851 1.725 1.104 1.00 0.00 H new ATOM 0 HB3 TYR A 3 7.601 1.005 -0.474 1.00 0.00 H new ATOM 0 HD1 TYR A 3 10.849 2.521 -0.245 1.00 0.00 H new ATOM 0 HD2 TYR A 3 8.680 -1.000 0.786 1.00 0.00 H new ATOM 0 HE1 TYR A 3 12.959 1.291 -0.007 1.00 0.00 H new ATOM 0 HE2 TYR A 3 10.793 -2.226 1.036 1.00 0.00 H new ATOM 0 HH TYR A 3 13.022 -2.066 1.147 1.00 0.00 H new ATOM 62 N LEU A 4 6.728 3.107 -2.267 1.00 0.00 N ATOM 63 CA LEU A 4 5.463 3.536 -2.851 1.00 0.00 C ATOM 64 C LEU A 4 4.534 2.352 -3.015 1.00 0.00 C ATOM 65 O LEU A 4 4.956 1.283 -3.457 1.00 0.00 O ATOM 66 CB LEU A 4 5.712 4.228 -4.202 1.00 0.00 C ATOM 67 CG LEU A 4 4.468 4.541 -5.053 1.00 0.00 C ATOM 68 CD1 LEU A 4 4.122 3.364 -5.951 1.00 0.00 C ATOM 69 CD2 LEU A 4 3.273 4.920 -4.185 1.00 0.00 C ATOM 0 H LEU A 4 7.296 2.513 -2.871 1.00 0.00 H new ATOM 0 HA LEU A 4 4.987 4.252 -2.181 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.241 5.162 -4.014 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.378 3.597 -4.791 1.00 0.00 H new ATOM 0 HG LEU A 4 4.707 5.400 -5.679 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.240 3.606 -6.544 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.960 3.155 -6.616 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.918 2.486 -5.338 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.414 5.134 -4.821 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.032 4.094 -3.516 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.517 5.804 -3.596 1.00 0.00 H new ATOM 81 N VAL A 5 3.268 2.531 -2.652 1.00 0.00 N ATOM 82 CA VAL A 5 2.314 1.445 -2.766 1.00 0.00 C ATOM 83 C VAL A 5 1.137 1.809 -3.657 1.00 0.00 C ATOM 84 O VAL A 5 0.693 2.952 -3.673 1.00 0.00 O ATOM 85 CB VAL A 5 1.783 0.990 -1.392 1.00 0.00 C ATOM 86 CG1 VAL A 5 0.714 1.916 -0.857 1.00 0.00 C ATOM 87 CG2 VAL A 5 1.231 -0.403 -1.504 1.00 0.00 C ATOM 0 H VAL A 5 2.888 3.403 -2.283 1.00 0.00 H new ATOM 0 HA VAL A 5 2.862 0.621 -3.222 1.00 0.00 H new ATOM 0 HB VAL A 5 2.618 1.012 -0.692 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.371 1.554 0.112 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.125 2.920 -0.745 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.125 1.943 -1.552 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.856 -0.725 -0.533 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.418 -0.415 -2.229 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.019 -1.081 -1.831 1.00 0.00 H new ATOM 97 N VAL A 6 0.636 0.817 -4.386 1.00 0.00 N ATOM 98 CA VAL A 6 -0.497 1.006 -5.273 1.00 0.00 C ATOM 99 C VAL A 6 -1.520 -0.117 -5.101 1.00 0.00 C ATOM 100 O VAL A 6 -1.252 -1.279 -5.398 1.00 0.00 O ATOM 101 CB VAL A 6 -0.032 1.066 -6.745 1.00 0.00 C ATOM 102 CG1 VAL A 6 1.114 2.056 -6.902 1.00 0.00 C ATOM 103 CG2 VAL A 6 0.402 -0.309 -7.222 1.00 0.00 C ATOM 0 H VAL A 6 1.004 -0.134 -4.376 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.970 1.952 -5.010 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.871 1.401 -7.355 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.429 2.085 -7.945 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.783 3.048 -6.595 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.952 1.744 -6.279 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.726 -0.248 -8.261 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.227 -0.665 -6.605 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.435 -1.002 -7.143 1.00 0.00 H new ATOM 113 N ASN A 7 -2.697 0.245 -4.614 1.00 0.00 N ATOM 114 CA ASN A 7 -3.769 -0.717 -4.390 1.00 0.00 C ATOM 115 C ASN A 7 -4.562 -0.963 -5.670 1.00 0.00 C ATOM 116 O ASN A 7 -5.018 -0.022 -6.318 1.00 0.00 O ATOM 117 CB ASN A 7 -4.698 -0.213 -3.270 1.00 0.00 C ATOM 118 CG ASN A 7 -6.083 -0.849 -3.280 1.00 0.00 C ATOM 119 OD1 ASN A 7 -6.340 -1.819 -3.994 1.00 0.00 O ATOM 120 ND2 ASN A 7 -6.987 -0.299 -2.479 1.00 0.00 N ATOM 0 H ASN A 7 -2.936 1.205 -4.364 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.324 -1.665 -4.086 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.227 -0.408 -2.306 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.805 0.868 -3.360 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.933 -0.679 -2.440 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.736 0.504 -1.902 1.00 0.00 H new ATOM 127 N LYS A 8 -4.738 -2.235 -6.022 1.00 0.00 N ATOM 128 CA LYS A 8 -5.497 -2.585 -7.219 1.00 0.00 C ATOM 129 C LYS A 8 -6.414 -3.777 -6.950 1.00 0.00 C ATOM 130 O LYS A 8 -5.953 -4.890 -6.705 1.00 0.00 O ATOM 131 CB LYS A 8 -4.537 -2.901 -8.376 1.00 0.00 C ATOM 132 CG LYS A 8 -5.204 -3.479 -9.616 1.00 0.00 C ATOM 133 CD LYS A 8 -4.249 -4.353 -10.411 1.00 0.00 C ATOM 134 CE LYS A 8 -4.300 -4.045 -11.892 1.00 0.00 C ATOM 135 NZ LYS A 8 -3.815 -5.183 -12.720 1.00 0.00 N ATOM 0 H LYS A 8 -4.370 -3.032 -5.502 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.118 -1.733 -7.496 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.012 -1.987 -8.655 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.784 -3.606 -8.023 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.074 -4.065 -9.321 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.565 -2.667 -10.247 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.233 -4.206 -10.045 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.498 -5.402 -10.250 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.324 -3.802 -12.176 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.694 -3.163 -12.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.868 -4.927 -13.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.829 -5.400 -12.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.409 -6.019 -12.544 1.00 0.00 H new ATOM 149 N GLY A 9 -7.716 -3.541 -7.010 1.00 0.00 N ATOM 150 CA GLY A 9 -8.679 -4.601 -6.783 1.00 0.00 C ATOM 151 C GLY A 9 -9.666 -4.737 -7.918 1.00 0.00 C ATOM 152 O GLY A 9 -9.279 -4.967 -9.066 1.00 0.00 O ATOM 0 H GLY A 9 -8.126 -2.629 -7.213 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.151 -5.545 -6.650 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.219 -4.405 -5.857 1.00 0.00 H new ATOM 156 N GLN A 10 -10.953 -4.595 -7.609 1.00 0.00 N ATOM 157 CA GLN A 10 -11.996 -4.706 -8.616 1.00 0.00 C ATOM 158 C GLN A 10 -12.790 -3.401 -8.741 1.00 0.00 C ATOM 159 O GLN A 10 -13.301 -3.074 -9.814 1.00 0.00 O ATOM 160 CB GLN A 10 -12.944 -5.859 -8.275 1.00 0.00 C ATOM 161 CG GLN A 10 -13.381 -6.667 -9.489 1.00 0.00 C ATOM 162 CD GLN A 10 -13.717 -8.104 -9.136 1.00 0.00 C ATOM 163 OE1 GLN A 10 -12.898 -8.826 -8.565 1.00 0.00 O ATOM 164 NE2 GLN A 10 -14.930 -8.525 -9.478 1.00 0.00 N ATOM 0 H GLN A 10 -11.295 -4.403 -6.667 1.00 0.00 H new ATOM 0 HA GLN A 10 -11.514 -4.907 -9.573 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -12.453 -6.524 -7.564 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -13.828 -5.457 -7.779 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -14.252 -6.194 -9.943 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.587 -6.655 -10.235 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -15.575 -7.892 -9.950 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -15.216 -9.482 -9.269 1.00 0.00 H new ATOM 173 N ASN A 11 -12.894 -2.665 -7.639 1.00 0.00 N ATOM 174 CA ASN A 11 -13.620 -1.410 -7.624 1.00 0.00 C ATOM 175 C ASN A 11 -12.993 -0.412 -6.653 1.00 0.00 C ATOM 176 O ASN A 11 -13.700 0.257 -5.897 1.00 0.00 O ATOM 177 CB ASN A 11 -15.081 -1.660 -7.243 1.00 0.00 C ATOM 178 CG ASN A 11 -16.011 -0.594 -7.768 1.00 0.00 C ATOM 179 OD1 ASN A 11 -15.577 0.429 -8.302 1.00 0.00 O ATOM 180 ND2 ASN A 11 -17.315 -0.820 -7.626 1.00 0.00 N ATOM 0 H ASN A 11 -12.481 -2.922 -6.743 1.00 0.00 H new ATOM 0 HA ASN A 11 -13.570 -0.980 -8.625 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.392 -2.630 -7.630 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.166 -1.708 -6.157 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -17.991 -0.135 -7.964 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -17.638 -1.678 -7.179 1.00 0.00 H new ATOM 187 N ALA A 12 -11.665 -0.314 -6.675 1.00 0.00 N ATOM 188 CA ALA A 12 -10.966 0.608 -5.795 1.00 0.00 C ATOM 189 C ALA A 12 -9.467 0.635 -6.090 1.00 0.00 C ATOM 190 O ALA A 12 -8.815 -0.406 -6.135 1.00 0.00 O ATOM 191 CB ALA A 12 -11.203 0.223 -4.337 1.00 0.00 C ATOM 0 H ALA A 12 -11.059 -0.859 -7.289 1.00 0.00 H new ATOM 0 HA ALA A 12 -11.363 1.607 -5.975 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.675 0.920 -3.686 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.270 0.261 -4.120 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -10.833 -0.787 -4.163 1.00 0.00 H new ATOM 197 N PHE A 13 -8.934 1.836 -6.290 1.00 0.00 N ATOM 198 CA PHE A 13 -7.516 2.007 -6.580 1.00 0.00 C ATOM 199 C PHE A 13 -6.928 3.158 -5.761 1.00 0.00 C ATOM 200 O PHE A 13 -7.303 4.314 -5.936 1.00 0.00 O ATOM 201 CB PHE A 13 -7.289 2.257 -8.077 1.00 0.00 C ATOM 202 CG PHE A 13 -8.512 2.716 -8.811 1.00 0.00 C ATOM 203 CD1 PHE A 13 -9.197 3.856 -8.412 1.00 0.00 C ATOM 204 CD2 PHE A 13 -8.988 2.011 -9.910 1.00 0.00 C ATOM 205 CE1 PHE A 13 -10.321 4.279 -9.085 1.00 0.00 C ATOM 206 CE2 PHE A 13 -10.110 2.431 -10.586 1.00 0.00 C ATOM 207 CZ PHE A 13 -10.780 3.567 -10.176 1.00 0.00 C ATOM 0 H PHE A 13 -9.465 2.707 -6.256 1.00 0.00 H new ATOM 0 HA PHE A 13 -7.006 1.085 -6.301 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.505 3.005 -8.195 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.925 1.338 -8.537 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.843 4.419 -7.561 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.470 1.122 -10.238 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.843 5.167 -8.760 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.467 1.872 -11.438 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.660 3.898 -10.707 1.00 0.00 H new ATOM 217 N TYR A 14 -6.005 2.827 -4.868 1.00 0.00 N ATOM 218 CA TYR A 14 -5.358 3.820 -4.017 1.00 0.00 C ATOM 219 C TYR A 14 -3.859 3.524 -3.915 1.00 0.00 C ATOM 220 O TYR A 14 -3.467 2.392 -3.651 1.00 0.00 O ATOM 221 CB TYR A 14 -6.018 3.818 -2.632 1.00 0.00 C ATOM 222 CG TYR A 14 -5.084 4.170 -1.499 1.00 0.00 C ATOM 223 CD1 TYR A 14 -4.210 3.225 -0.977 1.00 0.00 C ATOM 224 CD2 TYR A 14 -5.073 5.446 -0.953 1.00 0.00 C ATOM 225 CE1 TYR A 14 -3.353 3.542 0.050 1.00 0.00 C ATOM 226 CE2 TYR A 14 -4.217 5.771 0.079 1.00 0.00 C ATOM 227 CZ TYR A 14 -3.357 4.816 0.577 1.00 0.00 C ATOM 228 OH TYR A 14 -2.504 5.135 1.607 1.00 0.00 O ATOM 0 H TYR A 14 -5.685 1.871 -4.713 1.00 0.00 H new ATOM 0 HA TYR A 14 -5.477 4.811 -4.454 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.848 4.525 -2.637 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.441 2.831 -2.445 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.204 2.225 -1.385 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.745 6.196 -1.342 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.679 2.795 0.443 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.221 6.768 0.494 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.008 5.570 2.326 1.00 0.00 H new ATOM 238 N GLU A 15 -3.021 4.535 -4.129 1.00 0.00 N ATOM 239 CA GLU A 15 -1.578 4.334 -4.065 1.00 0.00 C ATOM 240 C GLU A 15 -0.883 5.475 -3.336 1.00 0.00 C ATOM 241 O GLU A 15 -1.032 6.643 -3.696 1.00 0.00 O ATOM 242 CB GLU A 15 -0.998 4.182 -5.473 1.00 0.00 C ATOM 243 CG GLU A 15 -2.019 3.709 -6.495 1.00 0.00 C ATOM 244 CD GLU A 15 -1.488 3.745 -7.915 1.00 0.00 C ATOM 245 OE1 GLU A 15 -0.666 4.637 -8.219 1.00 0.00 O ATOM 246 OE2 GLU A 15 -1.895 2.885 -8.722 1.00 0.00 O ATOM 0 H GLU A 15 -3.312 5.489 -4.345 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.399 3.418 -3.502 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.588 5.139 -5.795 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.169 3.474 -5.443 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.325 2.692 -6.252 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.909 4.334 -6.429 1.00 0.00 H new ATOM 253 N THR A 16 -0.117 5.122 -2.311 1.00 0.00 N ATOM 254 CA THR A 16 0.611 6.103 -1.529 1.00 0.00 C ATOM 255 C THR A 16 2.017 5.618 -1.186 1.00 0.00 C ATOM 256 O THR A 16 2.268 4.421 -1.050 1.00 0.00 O ATOM 257 CB THR A 16 -0.149 6.428 -0.245 1.00 0.00 C ATOM 258 OG1 THR A 16 -0.307 5.268 0.551 1.00 0.00 O ATOM 259 CG2 THR A 16 -1.523 7.008 -0.496 1.00 0.00 C ATOM 0 H THR A 16 0.014 4.158 -2.004 1.00 0.00 H new ATOM 0 HA THR A 16 0.701 7.004 -2.136 1.00 0.00 H new ATOM 0 HB THR A 16 0.454 7.177 0.268 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.262 5.083 0.673 1.00 0.00 H new ATOM 0 HG21 THR A 16 -2.010 7.216 0.457 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.429 7.933 -1.065 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.122 6.293 -1.061 1.00 0.00 H new ATOM 267 N LEU A 17 2.908 6.579 -1.030 1.00 0.00 N ATOM 268 CA LEU A 17 4.304 6.330 -0.674 1.00 0.00 C ATOM 269 C LEU A 17 4.664 7.103 0.595 1.00 0.00 C ATOM 270 O LEU A 17 4.491 8.321 0.652 1.00 0.00 O ATOM 271 CB LEU A 17 5.232 6.753 -1.811 1.00 0.00 C ATOM 272 CG LEU A 17 4.967 8.150 -2.373 1.00 0.00 C ATOM 273 CD1 LEU A 17 6.042 9.115 -1.915 1.00 0.00 C ATOM 274 CD2 LEU A 17 4.890 8.098 -3.890 1.00 0.00 C ATOM 0 H LEU A 17 2.686 7.568 -1.147 1.00 0.00 H new ATOM 0 HA LEU A 17 4.429 5.262 -0.497 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.261 6.710 -1.455 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.144 6.029 -2.621 1.00 0.00 H new ATOM 0 HG LEU A 17 4.009 8.508 -1.995 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.840 10.105 -2.323 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.046 9.165 -0.826 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.014 8.770 -2.266 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.701 9.098 -4.279 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.833 7.725 -4.290 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.081 7.433 -4.191 1.00 0.00 H new ATOM 286 N THR A 18 5.152 6.401 1.616 1.00 0.00 N ATOM 287 CA THR A 18 5.512 7.050 2.876 1.00 0.00 C ATOM 288 C THR A 18 6.826 6.510 3.443 1.00 0.00 C ATOM 289 O THR A 18 7.189 5.356 3.207 1.00 0.00 O ATOM 290 CB THR A 18 4.383 6.881 3.901 1.00 0.00 C ATOM 291 OG1 THR A 18 4.373 7.962 4.816 1.00 0.00 O ATOM 292 CG2 THR A 18 4.468 5.601 4.711 1.00 0.00 C ATOM 0 H THR A 18 5.306 5.393 1.597 1.00 0.00 H new ATOM 0 HA THR A 18 5.656 8.110 2.669 1.00 0.00 H new ATOM 0 HB THR A 18 3.470 6.846 3.306 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.646 7.838 5.461 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.634 5.558 5.412 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.423 4.743 4.041 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.408 5.582 5.263 1.00 0.00 H new ATOM 300 N LYS A 19 7.522 7.350 4.205 1.00 0.00 N ATOM 301 CA LYS A 19 8.783 6.956 4.825 1.00 0.00 C ATOM 302 C LYS A 19 8.543 5.836 5.826 1.00 0.00 C ATOM 303 O LYS A 19 7.790 6.000 6.786 1.00 0.00 O ATOM 304 CB LYS A 19 9.431 8.150 5.532 1.00 0.00 C ATOM 305 CG LYS A 19 10.824 7.857 6.063 1.00 0.00 C ATOM 306 CD LYS A 19 11.864 7.909 4.958 1.00 0.00 C ATOM 307 CE LYS A 19 13.110 8.656 5.403 1.00 0.00 C ATOM 308 NZ LYS A 19 14.106 8.771 4.307 1.00 0.00 N ATOM 0 H LYS A 19 7.234 8.307 4.408 1.00 0.00 H new ATOM 0 HA LYS A 19 9.456 6.604 4.044 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.485 8.988 4.837 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.794 8.462 6.359 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.079 8.580 6.838 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.837 6.872 6.530 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.133 6.895 4.661 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.440 8.396 4.080 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.833 9.652 5.748 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.560 8.139 6.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.942 9.287 4.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 14.390 7.820 3.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 13.685 9.287 3.508 1.00 0.00 H new ATOM 322 N ALA A 20 9.170 4.692 5.594 1.00 0.00 N ATOM 323 CA ALA A 20 9.000 3.544 6.472 1.00 0.00 C ATOM 324 C ALA A 20 10.315 3.083 7.091 1.00 0.00 C ATOM 325 O ALA A 20 10.395 1.999 7.665 1.00 0.00 O ATOM 326 CB ALA A 20 8.356 2.415 5.704 1.00 0.00 C ATOM 0 H ALA A 20 9.800 4.534 4.807 1.00 0.00 H new ATOM 0 HA ALA A 20 8.355 3.849 7.296 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.228 1.555 6.361 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.383 2.736 5.333 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.992 2.138 4.863 1.00 0.00 H new ATOM 332 N VAL A 21 11.337 3.913 6.979 1.00 0.00 N ATOM 333 CA VAL A 21 12.648 3.600 7.540 1.00 0.00 C ATOM 334 C VAL A 21 13.305 2.401 6.854 1.00 0.00 C ATOM 335 O VAL A 21 14.284 2.560 6.123 1.00 0.00 O ATOM 336 CB VAL A 21 12.555 3.321 9.053 1.00 0.00 C ATOM 337 CG1 VAL A 21 13.944 3.199 9.661 1.00 0.00 C ATOM 338 CG2 VAL A 21 11.753 4.410 9.748 1.00 0.00 C ATOM 0 H VAL A 21 11.288 4.814 6.503 1.00 0.00 H new ATOM 0 HA VAL A 21 13.268 4.480 7.365 1.00 0.00 H new ATOM 0 HB VAL A 21 12.037 2.373 9.198 1.00 0.00 H new ATOM 0 HG11 VAL A 21 13.857 3.002 10.730 1.00 0.00 H new ATOM 0 HG12 VAL A 21 14.480 2.379 9.183 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.492 4.129 9.507 1.00 0.00 H new ATOM 0 HG21 VAL A 21 11.698 4.196 10.815 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.239 5.374 9.595 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.746 4.442 9.332 1.00 0.00 H new ATOM 348 N ASP A 22 12.785 1.199 7.106 1.00 0.00 N ATOM 349 CA ASP A 22 13.349 -0.010 6.525 1.00 0.00 C ATOM 350 C ASP A 22 12.350 -0.712 5.605 1.00 0.00 C ATOM 351 O ASP A 22 11.386 -0.110 5.135 1.00 0.00 O ATOM 352 CB ASP A 22 13.801 -0.959 7.639 1.00 0.00 C ATOM 353 CG ASP A 22 15.161 -1.570 7.362 1.00 0.00 C ATOM 354 OD1 ASP A 22 16.179 -0.930 7.700 1.00 0.00 O ATOM 355 OD2 ASP A 22 15.207 -2.688 6.808 1.00 0.00 O ATOM 0 H ASP A 22 11.976 1.042 7.707 1.00 0.00 H new ATOM 0 HA ASP A 22 14.209 0.276 5.920 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.835 -0.416 8.583 1.00 0.00 H new ATOM 0 HB3 ASP A 22 13.065 -1.755 7.755 1.00 0.00 H new ATOM 360 N ALA A 23 12.600 -1.992 5.353 1.00 0.00 N ATOM 361 CA ALA A 23 11.744 -2.795 4.484 1.00 0.00 C ATOM 362 C ALA A 23 10.569 -3.394 5.248 1.00 0.00 C ATOM 363 O ALA A 23 9.426 -2.976 5.068 1.00 0.00 O ATOM 364 CB ALA A 23 12.557 -3.894 3.816 1.00 0.00 C ATOM 0 H ALA A 23 13.395 -2.500 5.741 1.00 0.00 H new ATOM 0 HA ALA A 23 11.336 -2.136 3.718 1.00 0.00 H new ATOM 0 HB1 ALA A 23 11.908 -4.486 3.171 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.352 -3.447 3.219 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.995 -4.538 4.579 1.00 0.00 H new ATOM 370 N GLU A 24 10.852 -4.376 6.101 1.00 0.00 N ATOM 371 CA GLU A 24 9.803 -5.024 6.889 1.00 0.00 C ATOM 372 C GLU A 24 9.048 -3.995 7.721 1.00 0.00 C ATOM 373 O GLU A 24 7.894 -4.204 8.097 1.00 0.00 O ATOM 374 CB GLU A 24 10.384 -6.102 7.796 1.00 0.00 C ATOM 375 CG GLU A 24 11.284 -7.092 7.072 1.00 0.00 C ATOM 376 CD GLU A 24 10.546 -8.347 6.650 1.00 0.00 C ATOM 377 OE1 GLU A 24 9.932 -8.996 7.522 1.00 0.00 O ATOM 378 OE2 GLU A 24 10.582 -8.679 5.447 1.00 0.00 O ATOM 0 H GLU A 24 11.791 -4.739 6.264 1.00 0.00 H new ATOM 0 HA GLU A 24 9.109 -5.497 6.195 1.00 0.00 H new ATOM 0 HB2 GLU A 24 10.952 -5.625 8.594 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.566 -6.646 8.268 1.00 0.00 H new ATOM 0 HG2 GLU A 24 11.712 -6.613 6.191 1.00 0.00 H new ATOM 0 HG3 GLU A 24 12.115 -7.365 7.722 1.00 0.00 H new ATOM 385 N THR A 25 9.700 -2.868 7.962 1.00 0.00 N ATOM 386 CA THR A 25 9.101 -1.772 8.697 1.00 0.00 C ATOM 387 C THR A 25 8.083 -1.126 7.789 1.00 0.00 C ATOM 388 O THR A 25 6.991 -0.755 8.209 1.00 0.00 O ATOM 389 CB THR A 25 10.162 -0.758 9.128 1.00 0.00 C ATOM 390 OG1 THR A 25 11.337 -1.416 9.565 1.00 0.00 O ATOM 391 CG2 THR A 25 9.702 0.151 10.247 1.00 0.00 C ATOM 0 H THR A 25 10.656 -2.691 7.654 1.00 0.00 H new ATOM 0 HA THR A 25 8.626 -2.140 9.606 1.00 0.00 H new ATOM 0 HB THR A 25 10.355 -0.150 8.244 1.00 0.00 H new ATOM 0 HG1 THR A 25 12.004 -0.750 9.835 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.502 0.845 10.504 1.00 0.00 H new ATOM 0 HG22 THR A 25 8.825 0.712 9.923 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.447 -0.448 11.121 1.00 0.00 H new ATOM 399 N ALA A 26 8.434 -1.064 6.510 1.00 0.00 N ATOM 400 CA ALA A 26 7.538 -0.544 5.504 1.00 0.00 C ATOM 401 C ALA A 26 6.522 -1.627 5.189 1.00 0.00 C ATOM 402 O ALA A 26 5.424 -1.360 4.712 1.00 0.00 O ATOM 403 CB ALA A 26 8.305 -0.141 4.254 1.00 0.00 C ATOM 0 H ALA A 26 9.338 -1.371 6.152 1.00 0.00 H new ATOM 0 HA ALA A 26 7.034 0.350 5.872 1.00 0.00 H new ATOM 0 HB1 ALA A 26 7.610 0.248 3.510 1.00 0.00 H new ATOM 0 HB2 ALA A 26 9.034 0.629 4.507 1.00 0.00 H new ATOM 0 HB3 ALA A 26 8.822 -1.011 3.848 1.00 0.00 H new ATOM 409 N ARG A 27 6.906 -2.862 5.496 1.00 0.00 N ATOM 410 CA ARG A 27 6.039 -4.003 5.284 1.00 0.00 C ATOM 411 C ARG A 27 4.974 -4.044 6.359 1.00 0.00 C ATOM 412 O ARG A 27 3.808 -4.282 6.071 1.00 0.00 O ATOM 413 CB ARG A 27 6.851 -5.302 5.300 1.00 0.00 C ATOM 414 CG ARG A 27 6.071 -6.513 4.816 1.00 0.00 C ATOM 415 CD ARG A 27 6.224 -6.709 3.317 1.00 0.00 C ATOM 416 NE ARG A 27 6.416 -8.115 2.965 1.00 0.00 N ATOM 417 CZ ARG A 27 6.188 -8.614 1.751 1.00 0.00 C ATOM 418 NH1 ARG A 27 5.769 -7.825 0.769 1.00 0.00 N ATOM 419 NH2 ARG A 27 6.382 -9.905 1.519 1.00 0.00 N ATOM 0 H ARG A 27 7.816 -3.093 5.894 1.00 0.00 H new ATOM 0 HA ARG A 27 5.561 -3.905 4.309 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.735 -5.176 4.675 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.202 -5.488 6.315 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.419 -7.404 5.338 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.016 -6.391 5.063 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.339 -6.326 2.809 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.074 -6.127 2.960 1.00 0.00 H new ATOM 0 HE ARG A 27 6.744 -8.751 3.692 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.620 -6.831 0.942 1.00 0.00 H new ATOM 0 HH12 ARG A 27 5.596 -8.213 -0.158 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.705 -10.515 2.270 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.208 -10.288 0.590 1.00 0.00 H new ATOM 433 N ASN A 28 5.386 -3.803 7.599 1.00 0.00 N ATOM 434 CA ASN A 28 4.462 -3.822 8.729 1.00 0.00 C ATOM 435 C ASN A 28 3.885 -2.439 9.030 1.00 0.00 C ATOM 436 O ASN A 28 2.677 -2.290 9.197 1.00 0.00 O ATOM 437 CB ASN A 28 5.167 -4.367 9.974 1.00 0.00 C ATOM 438 CG ASN A 28 5.059 -5.876 10.084 1.00 0.00 C ATOM 439 OD1 ASN A 28 4.302 -6.511 9.349 1.00 0.00 O ATOM 440 ND2 ASN A 28 5.817 -6.459 11.005 1.00 0.00 N ATOM 0 H ASN A 28 6.353 -3.592 7.848 1.00 0.00 H new ATOM 0 HA ASN A 28 3.632 -4.473 8.455 1.00 0.00 H new ATOM 0 HB2 ASN A 28 6.219 -4.081 9.947 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.735 -3.908 10.863 1.00 0.00 H new ATOM 0 HD21 ASN A 28 5.786 -7.471 11.125 1.00 0.00 H new ATOM 0 HD22 ASN A 28 6.430 -5.894 11.593 1.00 0.00 H new ATOM 447 N ALA A 29 4.749 -1.435 9.121 1.00 0.00 N ATOM 448 CA ALA A 29 4.309 -0.075 9.428 1.00 0.00 C ATOM 449 C ALA A 29 3.484 0.539 8.300 1.00 0.00 C ATOM 450 O ALA A 29 2.406 1.085 8.538 1.00 0.00 O ATOM 451 CB ALA A 29 5.509 0.810 9.731 1.00 0.00 C ATOM 0 H ALA A 29 5.755 -1.534 8.988 1.00 0.00 H new ATOM 0 HA ALA A 29 3.666 -0.138 10.306 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.168 1.820 9.958 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.050 0.409 10.588 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.170 0.836 8.864 1.00 0.00 H new ATOM 457 N PHE A 30 3.997 0.468 7.077 1.00 0.00 N ATOM 458 CA PHE A 30 3.304 1.043 5.928 1.00 0.00 C ATOM 459 C PHE A 30 2.009 0.299 5.620 1.00 0.00 C ATOM 460 O PHE A 30 0.968 0.922 5.419 1.00 0.00 O ATOM 461 CB PHE A 30 4.217 1.040 4.698 1.00 0.00 C ATOM 462 CG PHE A 30 3.886 2.073 3.654 1.00 0.00 C ATOM 463 CD1 PHE A 30 2.982 3.098 3.898 1.00 0.00 C ATOM 464 CD2 PHE A 30 4.488 2.003 2.411 1.00 0.00 C ATOM 465 CE1 PHE A 30 2.694 4.031 2.922 1.00 0.00 C ATOM 466 CE2 PHE A 30 4.206 2.932 1.431 1.00 0.00 C ATOM 467 CZ PHE A 30 3.308 3.948 1.686 1.00 0.00 C ATOM 0 H PHE A 30 4.886 0.020 6.855 1.00 0.00 H new ATOM 0 HA PHE A 30 3.046 2.071 6.181 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.244 1.195 5.027 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.176 0.053 4.236 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.499 3.166 4.862 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.190 1.209 2.204 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.990 4.825 3.124 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.687 2.864 0.466 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.085 4.677 0.921 1.00 0.00 H new ATOM 477 N ILE A 31 2.070 -1.030 5.563 1.00 0.00 N ATOM 478 CA ILE A 31 0.903 -1.828 5.258 1.00 0.00 C ATOM 479 C ILE A 31 -0.315 -1.433 6.087 1.00 0.00 C ATOM 480 O ILE A 31 -1.442 -1.496 5.604 1.00 0.00 O ATOM 481 CB ILE A 31 1.218 -3.308 5.455 1.00 0.00 C ATOM 482 CG1 ILE A 31 0.157 -4.171 4.814 1.00 0.00 C ATOM 483 CG2 ILE A 31 1.383 -3.651 6.917 1.00 0.00 C ATOM 484 CD1 ILE A 31 0.756 -5.321 4.053 1.00 0.00 C ATOM 0 H ILE A 31 2.920 -1.570 5.726 1.00 0.00 H new ATOM 0 HA ILE A 31 0.649 -1.640 4.215 1.00 0.00 H new ATOM 0 HB ILE A 31 2.169 -3.512 4.962 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.513 -4.554 5.583 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.446 -3.564 4.139 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.606 -4.713 7.019 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.201 -3.066 7.338 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.461 -3.422 7.451 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.041 -5.917 3.608 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.406 -4.938 3.266 1.00 0.00 H new ATOM 0 HD13 ILE A 31 1.338 -5.943 4.733 1.00 0.00 H new ATOM 496 N GLN A 32 -0.091 -1.025 7.330 1.00 0.00 N ATOM 497 CA GLN A 32 -1.193 -0.625 8.202 1.00 0.00 C ATOM 498 C GLN A 32 -1.819 0.677 7.723 1.00 0.00 C ATOM 499 O GLN A 32 -3.042 0.809 7.665 1.00 0.00 O ATOM 500 CB GLN A 32 -0.714 -0.457 9.644 1.00 0.00 C ATOM 501 CG GLN A 32 0.274 -1.520 10.091 1.00 0.00 C ATOM 502 CD GLN A 32 -0.171 -2.242 11.349 1.00 0.00 C ATOM 503 OE1 GLN A 32 -0.091 -1.699 12.450 1.00 0.00 O ATOM 504 NE2 GLN A 32 -0.642 -3.473 11.189 1.00 0.00 N ATOM 0 H GLN A 32 0.834 -0.962 7.756 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.943 -1.415 8.166 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.251 0.524 9.751 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.578 -0.475 10.308 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.408 -2.246 9.289 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.245 -1.057 10.267 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.690 -3.883 10.256 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.956 -4.008 11.999 1.00 0.00 H new ATOM 513 N SER A 33 -0.970 1.638 7.385 1.00 0.00 N ATOM 514 CA SER A 33 -1.432 2.934 6.915 1.00 0.00 C ATOM 515 C SER A 33 -1.926 2.844 5.483 1.00 0.00 C ATOM 516 O SER A 33 -2.969 3.404 5.142 1.00 0.00 O ATOM 517 CB SER A 33 -0.315 3.974 7.024 1.00 0.00 C ATOM 518 OG SER A 33 -0.299 4.576 8.305 1.00 0.00 O ATOM 0 H SER A 33 0.045 1.543 7.428 1.00 0.00 H new ATOM 0 HA SER A 33 -2.263 3.246 7.547 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.647 3.500 6.830 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.452 4.740 6.261 1.00 0.00 H new ATOM 0 HG SER A 33 0.425 5.235 8.348 1.00 0.00 H new ATOM 524 N LEU A 34 -1.188 2.126 4.647 1.00 0.00 N ATOM 525 CA LEU A 34 -1.584 1.961 3.260 1.00 0.00 C ATOM 526 C LEU A 34 -2.916 1.242 3.208 1.00 0.00 C ATOM 527 O LEU A 34 -3.785 1.569 2.399 1.00 0.00 O ATOM 528 CB LEU A 34 -0.491 1.223 2.473 1.00 0.00 C ATOM 529 CG LEU A 34 -0.912 0.055 1.562 1.00 0.00 C ATOM 530 CD1 LEU A 34 -1.356 -1.153 2.370 1.00 0.00 C ATOM 531 CD2 LEU A 34 -2.005 0.466 0.614 1.00 0.00 C ATOM 0 H LEU A 34 -0.321 1.654 4.904 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.706 2.935 2.787 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.027 1.957 1.855 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.235 0.840 3.190 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.033 -0.224 0.981 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.646 -1.957 1.693 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.535 -1.489 3.003 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.207 -0.880 2.994 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.279 -0.381 -0.015 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.876 0.793 1.182 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.653 1.285 -0.014 1.00 0.00 H new ATOM 543 N LYS A 35 -3.084 0.292 4.109 1.00 0.00 N ATOM 544 CA LYS A 35 -4.326 -0.442 4.197 1.00 0.00 C ATOM 545 C LYS A 35 -5.356 0.427 4.883 1.00 0.00 C ATOM 546 O LYS A 35 -6.550 0.344 4.604 1.00 0.00 O ATOM 547 CB LYS A 35 -4.130 -1.738 4.961 1.00 0.00 C ATOM 548 CG LYS A 35 -3.516 -2.840 4.113 1.00 0.00 C ATOM 549 CD LYS A 35 -4.168 -4.186 4.388 1.00 0.00 C ATOM 550 CE LYS A 35 -3.318 -5.037 5.316 1.00 0.00 C ATOM 551 NZ LYS A 35 -4.106 -6.138 5.936 1.00 0.00 N ATOM 0 H LYS A 35 -2.376 0.013 4.788 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.670 -0.697 3.195 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.490 -1.552 5.824 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.092 -2.076 5.345 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.625 -2.591 3.057 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.447 -2.904 4.317 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.151 -4.031 4.833 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.323 -4.715 3.448 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.482 -5.458 4.758 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.894 -4.408 6.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.490 -6.696 6.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.889 -5.735 6.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.489 -6.753 5.190 1.00 0.00 H new ATOM 565 N ASP A 36 -4.878 1.300 5.767 1.00 0.00 N ATOM 566 CA ASP A 36 -5.768 2.220 6.457 1.00 0.00 C ATOM 567 C ASP A 36 -6.647 2.933 5.432 1.00 0.00 C ATOM 568 O ASP A 36 -7.771 3.336 5.731 1.00 0.00 O ATOM 569 CB ASP A 36 -4.969 3.241 7.269 1.00 0.00 C ATOM 570 CG ASP A 36 -5.817 3.946 8.307 1.00 0.00 C ATOM 571 OD1 ASP A 36 -6.833 3.362 8.740 1.00 0.00 O ATOM 572 OD2 ASP A 36 -5.467 5.083 8.688 1.00 0.00 O ATOM 0 H ASP A 36 -3.893 1.387 6.017 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.395 1.657 7.148 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.138 2.738 7.764 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.537 3.980 6.594 1.00 0.00 H new ATOM 577 N ASP A 37 -6.122 3.064 4.210 1.00 0.00 N ATOM 578 CA ASP A 37 -6.855 3.704 3.124 1.00 0.00 C ATOM 579 C ASP A 37 -7.613 2.664 2.295 1.00 0.00 C ATOM 580 O ASP A 37 -8.804 2.818 2.027 1.00 0.00 O ATOM 581 CB ASP A 37 -5.898 4.492 2.230 1.00 0.00 C ATOM 582 CG ASP A 37 -5.906 5.977 2.543 1.00 0.00 C ATOM 583 OD1 ASP A 37 -5.540 6.346 3.678 1.00 0.00 O ATOM 584 OD2 ASP A 37 -6.278 6.768 1.652 1.00 0.00 O ATOM 0 H ASP A 37 -5.192 2.734 3.952 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.579 4.392 3.560 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.887 4.103 2.352 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.173 4.342 1.186 1.00 0.00 H new ATOM 589 N GLY A 38 -6.908 1.606 1.895 1.00 0.00 N ATOM 590 CA GLY A 38 -7.525 0.555 1.101 1.00 0.00 C ATOM 591 C GLY A 38 -7.180 -0.835 1.608 1.00 0.00 C ATOM 592 O GLY A 38 -6.685 -1.675 0.857 1.00 0.00 O ATOM 0 H GLY A 38 -5.921 1.458 2.107 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.607 0.684 1.112 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -7.203 0.651 0.064 1.00 0.00 H new ATOM 596 N VAL A 39 -7.436 -1.067 2.890 1.00 0.00 N ATOM 597 CA VAL A 39 -7.149 -2.355 3.526 1.00 0.00 C ATOM 598 C VAL A 39 -7.726 -3.525 2.734 1.00 0.00 C ATOM 599 O VAL A 39 -7.078 -4.562 2.588 1.00 0.00 O ATOM 600 CB VAL A 39 -7.702 -2.409 4.971 1.00 0.00 C ATOM 601 CG1 VAL A 39 -9.027 -1.665 5.084 1.00 0.00 C ATOM 602 CG2 VAL A 39 -7.863 -3.852 5.428 1.00 0.00 C ATOM 0 H VAL A 39 -7.846 -0.375 3.518 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.063 -2.446 3.549 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.982 -1.914 5.622 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -9.389 -1.721 6.110 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -8.883 -0.621 4.807 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -9.758 -2.120 4.416 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.253 -3.870 6.446 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -8.557 -4.368 4.765 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.895 -4.352 5.401 1.00 0.00 H new ATOM 612 N GLN A 40 -8.956 -3.357 2.261 1.00 0.00 N ATOM 613 CA GLN A 40 -9.677 -4.393 1.502 1.00 0.00 C ATOM 614 C GLN A 40 -8.742 -5.265 0.666 1.00 0.00 C ATOM 615 O GLN A 40 -9.026 -6.438 0.422 1.00 0.00 O ATOM 616 CB GLN A 40 -10.713 -3.752 0.575 1.00 0.00 C ATOM 617 CG GLN A 40 -11.357 -2.497 1.140 1.00 0.00 C ATOM 618 CD GLN A 40 -12.586 -2.071 0.366 1.00 0.00 C ATOM 619 OE1 GLN A 40 -12.581 -2.064 -0.862 1.00 0.00 O ATOM 620 NE2 GLN A 40 -13.644 -1.713 1.085 1.00 0.00 N ATOM 0 H GLN A 40 -9.490 -2.498 2.390 1.00 0.00 H new ATOM 0 HA GLN A 40 -10.168 -5.030 2.238 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.234 -3.507 -0.373 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.493 -4.482 0.359 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -11.631 -2.671 2.181 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -10.629 -1.686 1.133 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -13.600 -1.736 2.104 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -14.501 -1.416 0.618 1.00 0.00 H new ATOM 629 N GLY A 41 -7.640 -4.684 0.221 1.00 0.00 N ATOM 630 CA GLY A 41 -6.690 -5.421 -0.593 1.00 0.00 C ATOM 631 C GLY A 41 -5.399 -5.742 0.135 1.00 0.00 C ATOM 632 O GLY A 41 -5.070 -5.117 1.144 1.00 0.00 O ATOM 0 H GLY A 41 -7.383 -3.715 0.407 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.152 -6.350 -0.926 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.461 -4.841 -1.487 1.00 0.00 H new ATOM 636 N VAL A 42 -4.659 -6.706 -0.400 1.00 0.00 N ATOM 637 CA VAL A 42 -3.376 -7.108 0.171 1.00 0.00 C ATOM 638 C VAL A 42 -2.272 -6.816 -0.833 1.00 0.00 C ATOM 639 O VAL A 42 -2.449 -7.055 -2.029 1.00 0.00 O ATOM 640 CB VAL A 42 -3.359 -8.605 0.540 1.00 0.00 C ATOM 641 CG1 VAL A 42 -3.483 -9.470 -0.703 1.00 0.00 C ATOM 642 CG2 VAL A 42 -2.094 -8.949 1.311 1.00 0.00 C ATOM 0 H VAL A 42 -4.927 -7.228 -1.234 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.217 -6.540 1.087 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.218 -8.809 1.180 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -3.469 -10.522 -0.417 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.421 -9.245 -1.211 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.649 -9.265 -1.374 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.099 -10.009 1.563 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.222 -8.726 0.697 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.054 -8.358 2.226 1.00 0.00 H new ATOM 652 N TRP A 43 -1.153 -6.255 -0.382 1.00 0.00 N ATOM 653 CA TRP A 43 -0.095 -5.910 -1.321 1.00 0.00 C ATOM 654 C TRP A 43 0.989 -6.960 -1.489 1.00 0.00 C ATOM 655 O TRP A 43 1.235 -7.798 -0.622 1.00 0.00 O ATOM 656 CB TRP A 43 0.545 -4.561 -0.976 1.00 0.00 C ATOM 657 CG TRP A 43 1.489 -4.552 0.200 1.00 0.00 C ATOM 658 CD1 TRP A 43 2.245 -5.576 0.706 1.00 0.00 C ATOM 659 CD2 TRP A 43 1.787 -3.413 1.006 1.00 0.00 C ATOM 660 NE1 TRP A 43 2.987 -5.132 1.773 1.00 0.00 N ATOM 661 CE2 TRP A 43 2.721 -3.807 1.975 1.00 0.00 C ATOM 662 CE3 TRP A 43 1.348 -2.098 0.994 1.00 0.00 C ATOM 663 CZ2 TRP A 43 3.225 -2.921 2.921 1.00 0.00 C ATOM 664 CZ3 TRP A 43 1.845 -1.218 1.933 1.00 0.00 C ATOM 665 CH2 TRP A 43 2.773 -1.628 2.882 1.00 0.00 C ATOM 0 H TRP A 43 -0.960 -6.036 0.595 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.607 -5.849 -2.281 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.086 -4.205 -1.852 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.252 -3.844 -0.781 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.256 -6.585 0.322 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.631 -5.699 2.325 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.628 -1.767 0.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.946 -3.240 3.659 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.507 -0.192 1.930 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.145 -0.914 3.602 1.00 0.00 H new ATOM 676 N THR A 44 1.654 -6.842 -2.630 1.00 0.00 N ATOM 677 CA THR A 44 2.774 -7.683 -3.004 1.00 0.00 C ATOM 678 C THR A 44 3.900 -6.769 -3.462 1.00 0.00 C ATOM 679 O THR A 44 3.889 -6.280 -4.591 1.00 0.00 O ATOM 680 CB THR A 44 2.381 -8.660 -4.108 1.00 0.00 C ATOM 681 OG1 THR A 44 1.233 -8.204 -4.801 1.00 0.00 O ATOM 682 CG2 THR A 44 2.086 -10.038 -3.575 1.00 0.00 C ATOM 0 H THR A 44 1.422 -6.142 -3.335 1.00 0.00 H new ATOM 0 HA THR A 44 3.096 -8.283 -2.153 1.00 0.00 H new ATOM 0 HB THR A 44 3.237 -8.715 -4.780 1.00 0.00 H new ATOM 0 HG1 THR A 44 1.000 -8.845 -5.505 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.811 -10.696 -4.399 1.00 0.00 H new ATOM 0 HG22 THR A 44 2.971 -10.432 -3.076 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.262 -9.984 -2.864 1.00 0.00 H new ATOM 690 N TYR A 45 4.833 -6.488 -2.566 1.00 0.00 N ATOM 691 CA TYR A 45 5.924 -5.573 -2.881 1.00 0.00 C ATOM 692 C TYR A 45 7.162 -6.286 -3.405 1.00 0.00 C ATOM 693 O TYR A 45 7.503 -7.386 -2.971 1.00 0.00 O ATOM 694 CB TYR A 45 6.259 -4.706 -1.657 1.00 0.00 C ATOM 695 CG TYR A 45 7.727 -4.398 -1.452 1.00 0.00 C ATOM 696 CD1 TYR A 45 8.654 -5.393 -1.144 1.00 0.00 C ATOM 697 CD2 TYR A 45 8.180 -3.091 -1.560 1.00 0.00 C ATOM 698 CE1 TYR A 45 9.987 -5.086 -0.954 1.00 0.00 C ATOM 699 CE2 TYR A 45 9.509 -2.780 -1.369 1.00 0.00 C ATOM 700 CZ TYR A 45 10.409 -3.780 -1.066 1.00 0.00 C ATOM 701 OH TYR A 45 11.737 -3.471 -0.876 1.00 0.00 O ATOM 0 H TYR A 45 4.859 -6.875 -1.623 1.00 0.00 H new ATOM 0 HA TYR A 45 5.581 -4.929 -3.690 1.00 0.00 H new ATOM 0 HB2 TYR A 45 5.718 -3.764 -1.743 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.884 -5.209 -0.765 1.00 0.00 H new ATOM 0 HD1 TYR A 45 8.325 -6.418 -1.053 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.479 -2.304 -1.798 1.00 0.00 H new ATOM 0 HE1 TYR A 45 10.695 -5.867 -0.719 1.00 0.00 H new ATOM 0 HE2 TYR A 45 9.844 -1.757 -1.456 1.00 0.00 H new ATOM 0 HH TYR A 45 11.809 -2.644 -0.356 1.00 0.00 H new ATOM 711 N ASP A 46 7.839 -5.617 -4.333 1.00 0.00 N ATOM 712 CA ASP A 46 9.056 -6.132 -4.929 1.00 0.00 C ATOM 713 C ASP A 46 10.262 -5.394 -4.364 1.00 0.00 C ATOM 714 O ASP A 46 10.128 -4.296 -3.818 1.00 0.00 O ATOM 715 CB ASP A 46 9.007 -5.963 -6.446 1.00 0.00 C ATOM 716 CG ASP A 46 9.361 -7.237 -7.177 1.00 0.00 C ATOM 717 OD1 ASP A 46 10.479 -7.754 -6.964 1.00 0.00 O ATOM 718 OD2 ASP A 46 8.525 -7.723 -7.968 1.00 0.00 O ATOM 0 H ASP A 46 7.556 -4.704 -4.689 1.00 0.00 H new ATOM 0 HA ASP A 46 9.145 -7.193 -4.693 1.00 0.00 H new ATOM 0 HB2 ASP A 46 8.008 -5.643 -6.742 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.696 -5.173 -6.744 1.00 0.00 H new ATOM 723 N ASP A 47 11.433 -5.990 -4.521 1.00 0.00 N ATOM 724 CA ASP A 47 12.668 -5.390 -4.048 1.00 0.00 C ATOM 725 C ASP A 47 13.321 -4.642 -5.190 1.00 0.00 C ATOM 726 O ASP A 47 13.927 -3.585 -5.011 1.00 0.00 O ATOM 727 CB ASP A 47 13.603 -6.480 -3.533 1.00 0.00 C ATOM 728 CG ASP A 47 13.981 -6.284 -2.078 1.00 0.00 C ATOM 729 OD1 ASP A 47 13.106 -6.469 -1.207 1.00 0.00 O ATOM 730 OD2 ASP A 47 15.153 -5.946 -1.809 1.00 0.00 O ATOM 0 H ASP A 47 11.553 -6.895 -4.976 1.00 0.00 H new ATOM 0 HA ASP A 47 12.456 -4.696 -3.234 1.00 0.00 H new ATOM 0 HB2 ASP A 47 13.123 -7.451 -3.652 1.00 0.00 H new ATOM 0 HB3 ASP A 47 14.508 -6.495 -4.141 1.00 0.00 H new ATOM 735 N ALA A 48 13.158 -5.204 -6.367 1.00 0.00 N ATOM 736 CA ALA A 48 13.689 -4.630 -7.588 1.00 0.00 C ATOM 737 C ALA A 48 13.128 -3.238 -7.807 1.00 0.00 C ATOM 738 O ALA A 48 13.816 -2.335 -8.287 1.00 0.00 O ATOM 739 CB ALA A 48 13.315 -5.528 -8.748 1.00 0.00 C ATOM 0 H ALA A 48 12.650 -6.078 -6.507 1.00 0.00 H new ATOM 0 HA ALA A 48 14.774 -4.551 -7.512 1.00 0.00 H new ATOM 0 HB1 ALA A 48 13.708 -5.109 -9.674 1.00 0.00 H new ATOM 0 HB2 ALA A 48 13.738 -6.520 -8.591 1.00 0.00 H new ATOM 0 HB3 ALA A 48 12.230 -5.602 -8.815 1.00 0.00 H new ATOM 745 N THR A 49 11.860 -3.080 -7.446 1.00 0.00 N ATOM 746 CA THR A 49 11.168 -1.813 -7.599 1.00 0.00 C ATOM 747 C THR A 49 11.073 -1.083 -6.263 1.00 0.00 C ATOM 748 O THR A 49 11.223 0.137 -6.202 1.00 0.00 O ATOM 749 CB THR A 49 9.769 -2.050 -8.165 1.00 0.00 C ATOM 750 OG1 THR A 49 8.895 -2.527 -7.157 1.00 0.00 O ATOM 751 CG2 THR A 49 9.748 -3.053 -9.298 1.00 0.00 C ATOM 0 H THR A 49 11.289 -3.823 -7.042 1.00 0.00 H new ATOM 0 HA THR A 49 11.736 -1.191 -8.291 1.00 0.00 H new ATOM 0 HB THR A 49 9.442 -1.083 -8.547 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.254 -1.824 -6.920 1.00 0.00 H new ATOM 0 HG21 THR A 49 8.726 -3.177 -9.656 1.00 0.00 H new ATOM 0 HG22 THR A 49 10.377 -2.695 -10.113 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.126 -4.011 -8.943 1.00 0.00 H new ATOM 759 N LYS A 50 10.814 -1.841 -5.198 1.00 0.00 N ATOM 760 CA LYS A 50 10.683 -1.288 -3.853 1.00 0.00 C ATOM 761 C LYS A 50 9.305 -0.674 -3.677 1.00 0.00 C ATOM 762 O LYS A 50 9.137 0.375 -3.048 1.00 0.00 O ATOM 763 CB LYS A 50 11.757 -0.239 -3.586 1.00 0.00 C ATOM 764 CG LYS A 50 13.145 -0.666 -4.026 1.00 0.00 C ATOM 765 CD LYS A 50 13.944 0.506 -4.571 1.00 0.00 C ATOM 766 CE LYS A 50 14.524 1.351 -3.448 1.00 0.00 C ATOM 767 NZ LYS A 50 15.305 0.531 -2.481 1.00 0.00 N ATOM 0 H LYS A 50 10.690 -2.852 -5.244 1.00 0.00 H new ATOM 0 HA LYS A 50 10.812 -2.099 -3.136 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.489 0.683 -4.102 1.00 0.00 H new ATOM 0 HB3 LYS A 50 11.776 -0.014 -2.520 1.00 0.00 H new ATOM 0 HG2 LYS A 50 13.675 -1.108 -3.182 1.00 0.00 H new ATOM 0 HG3 LYS A 50 13.063 -1.439 -4.791 1.00 0.00 H new ATOM 0 HD2 LYS A 50 14.751 0.136 -5.204 1.00 0.00 H new ATOM 0 HD3 LYS A 50 13.303 1.124 -5.200 1.00 0.00 H new ATOM 0 HE2 LYS A 50 15.166 2.124 -3.870 1.00 0.00 H new ATOM 0 HE3 LYS A 50 13.716 1.860 -2.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 16.030 1.124 -2.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 14.667 0.150 -1.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 15.765 -0.255 -2.984 1.00 0.00 H new ATOM 781 N THR A 51 8.326 -1.334 -4.266 1.00 0.00 N ATOM 782 CA THR A 51 6.951 -0.869 -4.216 1.00 0.00 C ATOM 783 C THR A 51 5.985 -2.021 -3.975 1.00 0.00 C ATOM 784 O THR A 51 6.185 -3.118 -4.490 1.00 0.00 O ATOM 785 CB THR A 51 6.609 -0.171 -5.528 1.00 0.00 C ATOM 786 OG1 THR A 51 7.320 -0.752 -6.605 1.00 0.00 O ATOM 787 CG2 THR A 51 6.926 1.307 -5.519 1.00 0.00 C ATOM 0 H THR A 51 8.458 -2.200 -4.788 1.00 0.00 H new ATOM 0 HA THR A 51 6.852 -0.171 -3.385 1.00 0.00 H new ATOM 0 HB THR A 51 5.533 -0.297 -5.649 1.00 0.00 H new ATOM 0 HG1 THR A 51 7.086 -0.291 -7.438 1.00 0.00 H new ATOM 0 HG21 THR A 51 6.659 1.742 -6.482 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.357 1.796 -4.729 1.00 0.00 H new ATOM 0 HG23 THR A 51 7.992 1.449 -5.340 1.00 0.00 H new ATOM 795 N PHE A 52 4.922 -1.760 -3.216 1.00 0.00 N ATOM 796 CA PHE A 52 3.917 -2.783 -2.946 1.00 0.00 C ATOM 797 C PHE A 52 2.611 -2.433 -3.642 1.00 0.00 C ATOM 798 O PHE A 52 2.345 -1.270 -3.931 1.00 0.00 O ATOM 799 CB PHE A 52 3.674 -2.987 -1.435 1.00 0.00 C ATOM 800 CG PHE A 52 4.569 -2.192 -0.516 1.00 0.00 C ATOM 801 CD1 PHE A 52 4.631 -0.811 -0.590 1.00 0.00 C ATOM 802 CD2 PHE A 52 5.355 -2.842 0.424 1.00 0.00 C ATOM 803 CE1 PHE A 52 5.458 -0.096 0.252 1.00 0.00 C ATOM 804 CE2 PHE A 52 6.185 -2.135 1.264 1.00 0.00 C ATOM 805 CZ PHE A 52 6.238 -0.763 1.178 1.00 0.00 C ATOM 0 H PHE A 52 4.736 -0.856 -2.781 1.00 0.00 H new ATOM 0 HA PHE A 52 4.302 -3.723 -3.341 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.638 -2.731 -1.214 1.00 0.00 H new ATOM 0 HB3 PHE A 52 3.796 -4.046 -1.205 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.025 -0.287 -1.315 1.00 0.00 H new ATOM 0 HD2 PHE A 52 5.315 -3.919 0.498 1.00 0.00 H new ATOM 0 HE1 PHE A 52 5.496 0.981 0.188 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.793 -2.656 1.989 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.890 -0.206 1.835 1.00 0.00 H new ATOM 815 N THR A 53 1.803 -3.444 -3.924 1.00 0.00 N ATOM 816 CA THR A 53 0.531 -3.234 -4.591 1.00 0.00 C ATOM 817 C THR A 53 -0.597 -3.895 -3.799 1.00 0.00 C ATOM 818 O THR A 53 -0.780 -5.107 -3.879 1.00 0.00 O ATOM 819 CB THR A 53 0.594 -3.801 -6.014 1.00 0.00 C ATOM 820 OG1 THR A 53 1.260 -2.905 -6.885 1.00 0.00 O ATOM 821 CG2 THR A 53 -0.762 -4.096 -6.612 1.00 0.00 C ATOM 0 H THR A 53 2.008 -4.418 -3.700 1.00 0.00 H new ATOM 0 HA THR A 53 0.328 -2.164 -4.647 1.00 0.00 H new ATOM 0 HB THR A 53 1.139 -4.740 -5.918 1.00 0.00 H new ATOM 0 HG1 THR A 53 1.290 -3.287 -7.787 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.637 -4.494 -7.619 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.281 -4.829 -5.994 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.348 -3.178 -6.655 1.00 0.00 H new ATOM 829 N VAL A 54 -1.353 -3.099 -3.036 1.00 0.00 N ATOM 830 CA VAL A 54 -2.448 -3.643 -2.235 1.00 0.00 C ATOM 831 C VAL A 54 -3.634 -3.990 -3.123 1.00 0.00 C ATOM 832 O VAL A 54 -4.470 -3.150 -3.438 1.00 0.00 O ATOM 833 CB VAL A 54 -2.880 -2.667 -1.106 1.00 0.00 C ATOM 834 CG1 VAL A 54 -4.383 -2.705 -0.848 1.00 0.00 C ATOM 835 CG2 VAL A 54 -2.134 -2.990 0.173 1.00 0.00 C ATOM 0 H VAL A 54 -1.228 -2.090 -2.958 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.085 -4.553 -1.758 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.630 -1.660 -1.439 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.633 -2.005 -0.050 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.915 -2.425 -1.757 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -4.676 -3.712 -0.552 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.443 -2.301 0.959 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -2.359 -4.012 0.478 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.062 -2.890 0.004 1.00 0.00 H new ATOM 845 N GLN A 55 -3.685 -5.244 -3.535 1.00 0.00 N ATOM 846 CA GLN A 55 -4.741 -5.718 -4.399 1.00 0.00 C ATOM 847 C GLN A 55 -5.725 -6.604 -3.638 1.00 0.00 C ATOM 848 O GLN A 55 -5.330 -7.538 -2.941 1.00 0.00 O ATOM 849 CB GLN A 55 -4.115 -6.470 -5.572 1.00 0.00 C ATOM 850 CG GLN A 55 -4.999 -7.555 -6.164 1.00 0.00 C ATOM 851 CD GLN A 55 -4.739 -7.781 -7.641 1.00 0.00 C ATOM 852 OE1 GLN A 55 -4.375 -6.855 -8.367 1.00 0.00 O ATOM 853 NE2 GLN A 55 -4.922 -9.016 -8.092 1.00 0.00 N ATOM 0 H GLN A 55 -2.999 -5.955 -3.280 1.00 0.00 H new ATOM 0 HA GLN A 55 -5.309 -4.867 -4.775 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -3.865 -5.754 -6.355 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.179 -6.921 -5.241 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -4.834 -8.487 -5.624 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -6.045 -7.284 -6.021 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -5.224 -9.752 -7.454 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.760 -9.229 -9.076 1.00 0.00 H new ATOM 862 N ALA A 56 -7.006 -6.298 -3.787 1.00 0.00 N ATOM 863 CA ALA A 56 -8.060 -7.058 -3.125 1.00 0.00 C ATOM 864 C ALA A 56 -8.717 -8.036 -4.092 1.00 0.00 C ATOM 865 O ALA A 56 -8.917 -7.664 -5.266 1.00 0.00 O ATOM 866 CB ALA A 56 -9.100 -6.116 -2.537 1.00 0.00 C ATOM 867 OXT ALA A 56 -9.027 -9.170 -3.666 1.00 0.00 O ATOM 0 H ALA A 56 -7.343 -5.526 -4.362 1.00 0.00 H new ATOM 0 HA ALA A 56 -7.608 -7.633 -2.316 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -9.881 -6.697 -2.046 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -8.625 -5.458 -1.809 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -9.540 -5.517 -3.334 1.00 0.00 H new TER 873 ALA A 56