USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 458 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 34 TYR OH : rot 180:sc= 0.417 USER MOD Set 1.2: A 72 MET CE :methyl 178:sc= -0.634 (180deg=-0.627) USER MOD Set 2.1: A 49 ASN : amide:sc= -3.07! K(o=-5.6!,f=-0.55) USER MOD Set 2.2: A 56 GLN : amide:sc= -2.48! K(o=-5.6!,f=-3.6) USER MOD Set 3.1: A 23 GLN : amide:sc= 0 K(o=-0.75,f=-1.6) USER MOD Set 3.2: A 26 MET CE :methyl -165:sc= -0.752 (180deg=-1.52) USER MOD Set 4.1: A 19 GLN : amide:sc= -0.204 X(o=-0.15,f=-0.052) USER MOD Set 4.2: A 20 GLN : amide:sc= 0.0557 X(o=-0.15,f=-0.052) USER MOD Single : A 14 TYR OH : rot 48:sc= -1.32 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -31:sc= 0.43 USER MOD Single : A 30 MET CE :methyl 178:sc=-0.00193 (180deg=-0.00808) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -4.71! K(o=-4.7!,f=-2.2) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot -170:sc= 0 USER MOD Single : A 62 THR OG1 : rot -162:sc= 0.456 USER MOD Single : A 65 THR OG1 : rot 180:sc=-0.000137 USER MOD Single : A 66 TYR OH : rot 30:sc= 0 USER MOD Single : A 69 HIS : no HD1:sc= -0.137 X(o=-0.14,f=-0.21) USER MOD Single : A 71 HIS : no HD1:sc= -0.449 X(o=-0.45,f=-0.038) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 14 -12.215 4.432 -4.971 1.00 0.00 N ATOM 2 CA TYR A 14 -11.180 4.803 -3.994 1.00 0.00 C ATOM 3 C TYR A 14 -9.791 4.305 -4.435 1.00 0.00 C ATOM 4 O TYR A 14 -8.783 4.996 -4.243 1.00 0.00 O ATOM 5 CB TYR A 14 -11.532 4.255 -2.587 1.00 0.00 C ATOM 6 CG TYR A 14 -10.555 4.727 -1.504 1.00 0.00 C ATOM 7 CD1 TYR A 14 -10.643 6.022 -0.987 1.00 0.00 C ATOM 8 CD2 TYR A 14 -9.527 3.903 -1.029 1.00 0.00 C ATOM 9 CE1 TYR A 14 -9.747 6.474 -0.044 1.00 0.00 C ATOM 10 CE2 TYR A 14 -8.634 4.356 -0.080 1.00 0.00 C ATOM 11 CZ TYR A 14 -8.749 5.642 0.406 1.00 0.00 C ATOM 12 OH TYR A 14 -7.860 6.105 1.337 1.00 0.00 O ATOM 0 HA TYR A 14 -11.146 5.891 -3.944 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -12.541 4.570 -2.322 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -11.535 3.165 -2.617 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -11.427 6.680 -1.333 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -9.432 2.897 -1.411 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.828 7.480 0.341 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.849 3.707 0.280 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.348 6.541 2.066 1.00 0.00 H new ATOM 22 N GLY A 15 -9.767 3.110 -5.042 1.00 0.00 N ATOM 23 CA GLY A 15 -8.534 2.514 -5.542 1.00 0.00 C ATOM 24 C GLY A 15 -7.951 3.277 -6.709 1.00 0.00 C ATOM 25 O GLY A 15 -6.731 3.432 -6.836 1.00 0.00 O ATOM 0 H GLY A 15 -10.598 2.539 -5.196 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.801 2.474 -4.736 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.729 1.486 -5.846 1.00 0.00 H new ATOM 29 N GLU A 16 -8.846 3.752 -7.559 1.00 0.00 N ATOM 30 CA GLU A 16 -8.504 4.540 -8.733 1.00 0.00 C ATOM 31 C GLU A 16 -8.052 5.946 -8.302 1.00 0.00 C ATOM 32 O GLU A 16 -7.189 6.534 -8.943 1.00 0.00 O ATOM 33 CB GLU A 16 -9.713 4.585 -9.699 1.00 0.00 C ATOM 34 CG GLU A 16 -10.088 3.221 -10.335 1.00 0.00 C ATOM 35 CD GLU A 16 -10.578 2.163 -9.325 1.00 0.00 C ATOM 36 OE1 GLU A 16 -11.695 2.314 -8.806 1.00 0.00 O ATOM 37 OE2 GLU A 16 -9.841 1.189 -9.022 1.00 0.00 O ATOM 0 H GLU A 16 -9.849 3.598 -7.451 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.673 4.078 -9.266 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -10.578 4.968 -9.158 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.496 5.295 -10.497 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.867 3.383 -11.080 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.219 2.828 -10.862 1.00 0.00 H new ATOM 44 N TYR A 17 -8.627 6.441 -7.181 1.00 0.00 N ATOM 45 CA TYR A 17 -8.291 7.755 -6.606 1.00 0.00 C ATOM 46 C TYR A 17 -6.853 7.755 -6.066 1.00 0.00 C ATOM 47 O TYR A 17 -6.058 8.631 -6.434 1.00 0.00 O ATOM 48 CB TYR A 17 -9.312 8.131 -5.479 1.00 0.00 C ATOM 49 CG TYR A 17 -8.817 9.190 -4.461 1.00 0.00 C ATOM 50 CD1 TYR A 17 -8.527 10.501 -4.854 1.00 0.00 C ATOM 51 CD2 TYR A 17 -8.598 8.858 -3.116 1.00 0.00 C ATOM 52 CE1 TYR A 17 -8.054 11.437 -3.948 1.00 0.00 C ATOM 53 CE2 TYR A 17 -8.122 9.792 -2.210 1.00 0.00 C ATOM 54 CZ TYR A 17 -7.848 11.077 -2.630 1.00 0.00 C ATOM 55 OH TYR A 17 -7.369 12.013 -1.729 1.00 0.00 O ATOM 0 H TYR A 17 -9.338 5.936 -6.652 1.00 0.00 H new ATOM 0 HA TYR A 17 -8.356 8.508 -7.392 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -10.225 8.500 -5.947 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -9.577 7.224 -4.935 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -8.675 10.789 -5.884 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.805 7.853 -2.779 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -7.847 12.446 -4.272 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -7.966 9.515 -1.178 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.281 11.600 -0.844 1.00 0.00 H new ATOM 65 N VAL A 18 -6.515 6.737 -5.241 1.00 0.00 N ATOM 66 CA VAL A 18 -5.176 6.630 -4.623 1.00 0.00 C ATOM 67 C VAL A 18 -4.111 6.448 -5.710 1.00 0.00 C ATOM 68 O VAL A 18 -3.053 7.048 -5.633 1.00 0.00 O ATOM 69 CB VAL A 18 -5.067 5.500 -3.524 1.00 0.00 C ATOM 70 CG1 VAL A 18 -6.034 5.778 -2.351 1.00 0.00 C ATOM 71 CG2 VAL A 18 -5.294 4.096 -4.114 1.00 0.00 C ATOM 0 H VAL A 18 -7.151 5.980 -4.989 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.002 7.566 -4.092 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.048 5.520 -3.137 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.941 4.987 -1.607 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.786 6.736 -1.894 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.058 5.808 -2.723 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.210 3.351 -3.323 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -6.289 4.044 -4.557 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.545 3.898 -4.880 1.00 0.00 H new ATOM 81 N GLN A 19 -4.467 5.688 -6.770 1.00 0.00 N ATOM 82 CA GLN A 19 -3.586 5.415 -7.931 1.00 0.00 C ATOM 83 C GLN A 19 -3.073 6.741 -8.556 1.00 0.00 C ATOM 84 O GLN A 19 -1.915 6.823 -8.970 1.00 0.00 O ATOM 85 CB GLN A 19 -4.384 4.542 -8.967 1.00 0.00 C ATOM 86 CG GLN A 19 -3.581 3.879 -10.130 1.00 0.00 C ATOM 87 CD GLN A 19 -3.286 4.792 -11.335 1.00 0.00 C ATOM 88 OE1 GLN A 19 -4.105 4.909 -12.251 1.00 0.00 O ATOM 89 NE2 GLN A 19 -2.118 5.419 -11.361 1.00 0.00 N ATOM 0 H GLN A 19 -5.381 5.242 -6.846 1.00 0.00 H new ATOM 0 HA GLN A 19 -2.702 4.862 -7.612 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.892 3.750 -8.417 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.157 5.170 -9.409 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -2.634 3.513 -9.733 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -4.136 3.009 -10.482 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -1.460 5.304 -10.590 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -1.877 6.016 -12.152 1.00 0.00 H new ATOM 98 N GLN A 20 -3.924 7.792 -8.532 1.00 0.00 N ATOM 99 CA GLN A 20 -3.621 9.092 -9.176 1.00 0.00 C ATOM 100 C GLN A 20 -2.774 9.987 -8.249 1.00 0.00 C ATOM 101 O GLN A 20 -1.894 10.726 -8.713 1.00 0.00 O ATOM 102 CB GLN A 20 -4.928 9.852 -9.553 1.00 0.00 C ATOM 103 CG GLN A 20 -5.991 9.012 -10.283 1.00 0.00 C ATOM 104 CD GLN A 20 -5.489 8.296 -11.545 1.00 0.00 C ATOM 105 OE1 GLN A 20 -4.630 8.796 -12.276 1.00 0.00 O ATOM 106 NE2 GLN A 20 -6.018 7.105 -11.796 1.00 0.00 N ATOM 0 H GLN A 20 -4.833 7.765 -8.070 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.057 8.874 -10.083 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.370 10.255 -8.642 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.665 10.702 -10.183 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.383 8.267 -9.591 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.822 9.662 -10.557 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -6.726 6.720 -11.171 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.716 6.575 -12.613 1.00 0.00 H new ATOM 115 N THR A 21 -3.074 9.923 -6.939 1.00 0.00 N ATOM 116 CA THR A 21 -2.493 10.826 -5.923 1.00 0.00 C ATOM 117 C THR A 21 -1.367 10.142 -5.096 1.00 0.00 C ATOM 118 O THR A 21 -0.808 10.757 -4.178 1.00 0.00 O ATOM 119 CB THR A 21 -3.639 11.394 -5.004 1.00 0.00 C ATOM 120 OG1 THR A 21 -3.140 12.371 -4.069 1.00 0.00 O ATOM 121 CG2 THR A 21 -4.385 10.289 -4.243 1.00 0.00 C ATOM 0 H THR A 21 -3.728 9.242 -6.552 1.00 0.00 H new ATOM 0 HA THR A 21 -2.014 11.658 -6.439 1.00 0.00 H new ATOM 0 HB THR A 21 -4.346 11.878 -5.678 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.216 12.151 -3.828 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.164 10.735 -3.625 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.838 9.599 -4.955 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.684 9.747 -3.608 1.00 0.00 H new ATOM 129 N LEU A 22 -1.017 8.886 -5.446 1.00 0.00 N ATOM 130 CA LEU A 22 0.115 8.162 -4.823 1.00 0.00 C ATOM 131 C LEU A 22 1.446 8.716 -5.365 1.00 0.00 C ATOM 132 O LEU A 22 1.792 8.490 -6.531 1.00 0.00 O ATOM 133 CB LEU A 22 0.012 6.614 -5.071 1.00 0.00 C ATOM 134 CG LEU A 22 -0.718 5.785 -3.956 1.00 0.00 C ATOM 135 CD1 LEU A 22 -1.050 4.352 -4.428 1.00 0.00 C ATOM 136 CD2 LEU A 22 0.113 5.761 -2.656 1.00 0.00 C ATOM 0 H LEU A 22 -1.505 8.348 -6.162 1.00 0.00 H new ATOM 0 HA LEU A 22 0.075 8.320 -3.745 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.507 6.451 -6.015 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.020 6.217 -5.189 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.665 6.283 -3.748 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.554 3.813 -3.626 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.702 4.398 -5.300 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.128 3.833 -4.691 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.413 5.181 -1.898 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.083 5.305 -2.853 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.257 6.780 -2.297 1.00 0.00 H new ATOM 148 N GLN A 23 2.168 9.451 -4.515 1.00 0.00 N ATOM 149 CA GLN A 23 3.463 10.056 -4.858 1.00 0.00 C ATOM 150 C GLN A 23 4.581 9.018 -4.614 1.00 0.00 C ATOM 151 O GLN A 23 4.582 8.389 -3.553 1.00 0.00 O ATOM 152 CB GLN A 23 3.686 11.321 -3.983 1.00 0.00 C ATOM 153 CG GLN A 23 2.518 12.324 -4.016 1.00 0.00 C ATOM 154 CD GLN A 23 2.761 13.566 -3.157 1.00 0.00 C ATOM 155 OE1 GLN A 23 2.407 13.602 -1.976 1.00 0.00 O ATOM 156 NE2 GLN A 23 3.379 14.581 -3.746 1.00 0.00 N ATOM 0 H GLN A 23 1.869 9.646 -3.559 1.00 0.00 H new ATOM 0 HA GLN A 23 3.478 10.352 -5.907 1.00 0.00 H new ATOM 0 HB2 GLN A 23 3.855 11.011 -2.952 1.00 0.00 H new ATOM 0 HB3 GLN A 23 4.593 11.825 -4.317 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.342 12.633 -5.047 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.611 11.826 -3.673 1.00 0.00 H new ATOM 0 HE21 GLN A 23 3.655 14.511 -4.725 1.00 0.00 H new ATOM 0 HE22 GLN A 23 3.578 15.432 -3.220 1.00 0.00 H new ATOM 165 N PRO A 24 5.518 8.787 -5.597 1.00 0.00 N ATOM 166 CA PRO A 24 6.596 7.761 -5.478 1.00 0.00 C ATOM 167 C PRO A 24 7.557 8.008 -4.285 1.00 0.00 C ATOM 168 O PRO A 24 8.632 8.598 -4.445 1.00 0.00 O ATOM 169 CB PRO A 24 7.332 7.833 -6.850 1.00 0.00 C ATOM 170 CG PRO A 24 6.356 8.500 -7.772 1.00 0.00 C ATOM 171 CD PRO A 24 5.588 9.477 -6.912 1.00 0.00 C ATOM 0 HA PRO A 24 6.187 6.773 -5.266 1.00 0.00 H new ATOM 0 HB2 PRO A 24 8.257 8.404 -6.773 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.599 6.839 -7.208 1.00 0.00 H new ATOM 0 HG2 PRO A 24 6.871 9.013 -8.584 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.687 7.771 -8.230 1.00 0.00 H new ATOM 0 HD2 PRO A 24 6.100 10.436 -6.837 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.595 9.676 -7.316 1.00 0.00 H new ATOM 179 N GLY A 25 7.128 7.572 -3.088 1.00 0.00 N ATOM 180 CA GLY A 25 7.905 7.702 -1.854 1.00 0.00 C ATOM 181 C GLY A 25 7.079 8.298 -0.731 1.00 0.00 C ATOM 182 O GLY A 25 7.638 8.768 0.268 1.00 0.00 O ATOM 0 H GLY A 25 6.225 7.117 -2.954 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.276 6.722 -1.553 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.777 8.330 -2.037 1.00 0.00 H new ATOM 186 N MET A 26 5.735 8.272 -0.879 1.00 0.00 N ATOM 187 CA MET A 26 4.819 8.907 0.085 1.00 0.00 C ATOM 188 C MET A 26 4.389 7.921 1.175 1.00 0.00 C ATOM 189 O MET A 26 4.635 6.719 1.092 1.00 0.00 O ATOM 190 CB MET A 26 3.572 9.523 -0.613 1.00 0.00 C ATOM 191 CG MET A 26 2.458 8.544 -1.013 1.00 0.00 C ATOM 192 SD MET A 26 0.991 9.398 -1.647 1.00 0.00 S ATOM 193 CE MET A 26 0.644 10.593 -0.348 1.00 0.00 C ATOM 0 H MET A 26 5.264 7.816 -1.660 1.00 0.00 H new ATOM 0 HA MET A 26 5.371 9.721 0.554 1.00 0.00 H new ATOM 0 HB2 MET A 26 3.144 10.273 0.052 1.00 0.00 H new ATOM 0 HB3 MET A 26 3.906 10.045 -1.510 1.00 0.00 H new ATOM 0 HG2 MET A 26 2.834 7.859 -1.773 1.00 0.00 H new ATOM 0 HG3 MET A 26 2.180 7.940 -0.149 1.00 0.00 H new ATOM 0 HE1 MET A 26 -0.363 10.990 -0.478 1.00 0.00 H new ATOM 0 HE2 MET A 26 0.719 10.106 0.624 1.00 0.00 H new ATOM 0 HE3 MET A 26 1.365 11.409 -0.402 1.00 0.00 H new ATOM 203 N ARG A 27 3.669 8.461 2.146 1.00 0.00 N ATOM 204 CA ARG A 27 3.335 7.794 3.399 1.00 0.00 C ATOM 205 C ARG A 27 1.935 7.156 3.303 1.00 0.00 C ATOM 206 O ARG A 27 0.967 7.811 2.893 1.00 0.00 O ATOM 207 CB ARG A 27 3.414 8.844 4.519 1.00 0.00 C ATOM 208 CG ARG A 27 3.156 8.329 5.938 1.00 0.00 C ATOM 209 CD ARG A 27 4.115 7.199 6.363 1.00 0.00 C ATOM 210 NE ARG A 27 4.266 7.109 7.823 1.00 0.00 N ATOM 211 CZ ARG A 27 3.313 6.751 8.692 1.00 0.00 C ATOM 212 NH1 ARG A 27 2.098 6.401 8.282 1.00 0.00 N ATOM 213 NH2 ARG A 27 3.585 6.729 9.984 1.00 0.00 N ATOM 0 H ARG A 27 3.288 9.405 2.084 1.00 0.00 H new ATOM 0 HA ARG A 27 4.034 6.985 3.614 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.403 9.301 4.493 1.00 0.00 H new ATOM 0 HB3 ARG A 27 2.693 9.633 4.303 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.249 9.158 6.640 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.129 7.969 6.005 1.00 0.00 H new ATOM 0 HD2 ARG A 27 3.744 6.248 5.980 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.092 7.366 5.909 1.00 0.00 H new ATOM 0 HE ARG A 27 5.181 7.341 8.209 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.876 6.402 7.286 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.388 6.132 8.963 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.516 6.984 10.314 1.00 0.00 H new ATOM 0 HH22 ARG A 27 2.864 6.457 10.652 1.00 0.00 H new ATOM 227 N VAL A 28 1.853 5.881 3.708 1.00 0.00 N ATOM 228 CA VAL A 28 0.693 5.003 3.465 1.00 0.00 C ATOM 229 C VAL A 28 0.096 4.472 4.796 1.00 0.00 C ATOM 230 O VAL A 28 0.785 4.412 5.818 1.00 0.00 O ATOM 231 CB VAL A 28 1.149 3.807 2.523 1.00 0.00 C ATOM 232 CG1 VAL A 28 0.111 2.661 2.430 1.00 0.00 C ATOM 233 CG2 VAL A 28 1.509 4.342 1.114 1.00 0.00 C ATOM 0 H VAL A 28 2.603 5.420 4.223 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.095 5.574 2.974 1.00 0.00 H new ATOM 0 HB VAL A 28 2.035 3.369 2.983 1.00 0.00 H new ATOM 0 HG11 VAL A 28 0.489 1.880 1.771 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.062 2.245 3.423 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -0.826 3.050 2.031 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.820 3.513 0.478 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.637 4.828 0.676 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.323 5.062 1.195 1.00 0.00 H new ATOM 243 N ARG A 29 -1.207 4.137 4.753 1.00 0.00 N ATOM 244 CA ARG A 29 -1.944 3.406 5.803 1.00 0.00 C ATOM 245 C ARG A 29 -2.700 2.230 5.131 1.00 0.00 C ATOM 246 O ARG A 29 -3.104 2.334 3.976 1.00 0.00 O ATOM 247 CB ARG A 29 -2.957 4.359 6.500 1.00 0.00 C ATOM 248 CG ARG A 29 -3.857 3.692 7.576 1.00 0.00 C ATOM 249 CD ARG A 29 -3.139 3.432 8.916 1.00 0.00 C ATOM 250 NE ARG A 29 -2.980 4.678 9.696 1.00 0.00 N ATOM 251 CZ ARG A 29 -2.538 4.769 10.961 1.00 0.00 C ATOM 252 NH1 ARG A 29 -2.088 3.710 11.611 1.00 0.00 N ATOM 253 NH2 ARG A 29 -2.508 5.948 11.558 1.00 0.00 N ATOM 0 H ARG A 29 -1.798 4.376 3.957 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.253 3.028 6.556 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.403 5.174 6.966 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -3.597 4.803 5.738 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.723 4.328 7.757 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.232 2.746 7.186 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.706 2.706 9.499 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.160 2.993 8.726 1.00 0.00 H new ATOM 0 HE ARG A 29 -3.229 5.550 9.230 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -2.071 2.799 11.152 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.757 3.804 12.571 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.819 6.781 11.058 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.174 6.025 12.519 1.00 0.00 H new ATOM 267 N MET A 30 -2.852 1.109 5.845 1.00 0.00 N ATOM 268 CA MET A 30 -3.718 -0.018 5.440 1.00 0.00 C ATOM 269 C MET A 30 -5.053 0.097 6.181 1.00 0.00 C ATOM 270 O MET A 30 -5.054 0.249 7.404 1.00 0.00 O ATOM 271 CB MET A 30 -3.021 -1.362 5.759 1.00 0.00 C ATOM 272 CG MET A 30 -3.886 -2.608 5.543 1.00 0.00 C ATOM 273 SD MET A 30 -4.731 -2.653 3.944 1.00 0.00 S ATOM 274 CE MET A 30 -3.364 -2.713 2.788 1.00 0.00 C ATOM 0 H MET A 30 -2.374 0.951 6.732 1.00 0.00 H new ATOM 0 HA MET A 30 -3.901 0.016 4.366 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.128 -1.447 5.140 1.00 0.00 H new ATOM 0 HB3 MET A 30 -2.689 -1.344 6.797 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.257 -3.494 5.635 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.631 -2.662 6.337 1.00 0.00 H new ATOM 0 HE1 MET A 30 -3.750 -2.780 1.771 1.00 0.00 H new ATOM 0 HE2 MET A 30 -2.762 -1.810 2.889 1.00 0.00 H new ATOM 0 HE3 MET A 30 -2.747 -3.586 3.000 1.00 0.00 H new ATOM 284 N LEU A 31 -6.177 0.022 5.446 1.00 0.00 N ATOM 285 CA LEU A 31 -7.532 0.194 6.023 1.00 0.00 C ATOM 286 C LEU A 31 -8.309 -1.144 6.119 1.00 0.00 C ATOM 287 O LEU A 31 -9.474 -1.151 6.548 1.00 0.00 O ATOM 288 CB LEU A 31 -8.325 1.283 5.218 1.00 0.00 C ATOM 289 CG LEU A 31 -8.444 1.116 3.655 1.00 0.00 C ATOM 290 CD1 LEU A 31 -9.459 0.030 3.222 1.00 0.00 C ATOM 291 CD2 LEU A 31 -8.776 2.463 2.979 1.00 0.00 C ATOM 0 H LEU A 31 -6.178 -0.158 4.442 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.419 0.542 7.050 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -9.335 1.328 5.626 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.858 2.248 5.415 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.465 0.775 3.318 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -9.487 -0.028 2.134 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -9.156 -0.934 3.629 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -10.449 0.287 3.597 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.853 2.320 1.901 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.724 2.839 3.363 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -7.986 3.183 3.194 1.00 0.00 H new ATOM 303 N ASP A 32 -7.670 -2.272 5.730 1.00 0.00 N ATOM 304 CA ASP A 32 -8.320 -3.608 5.755 1.00 0.00 C ATOM 305 C ASP A 32 -7.314 -4.681 6.232 1.00 0.00 C ATOM 306 O ASP A 32 -6.142 -4.380 6.436 1.00 0.00 O ATOM 307 CB ASP A 32 -8.900 -3.944 4.350 1.00 0.00 C ATOM 308 CG ASP A 32 -10.015 -5.008 4.391 1.00 0.00 C ATOM 309 OD1 ASP A 32 -11.198 -4.640 4.561 1.00 0.00 O ATOM 310 OD2 ASP A 32 -9.719 -6.216 4.272 1.00 0.00 O ATOM 0 H ASP A 32 -6.707 -2.286 5.395 1.00 0.00 H new ATOM 0 HA ASP A 32 -9.149 -3.596 6.463 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -9.293 -3.033 3.899 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -8.094 -4.296 3.706 1.00 0.00 H new ATOM 315 N ASP A 33 -7.781 -5.918 6.462 1.00 0.00 N ATOM 316 CA ASP A 33 -6.906 -7.029 6.887 1.00 0.00 C ATOM 317 C ASP A 33 -6.220 -7.683 5.669 1.00 0.00 C ATOM 318 O ASP A 33 -6.844 -7.868 4.622 1.00 0.00 O ATOM 319 CB ASP A 33 -7.719 -8.080 7.684 1.00 0.00 C ATOM 320 CG ASP A 33 -6.831 -9.187 8.293 1.00 0.00 C ATOM 321 OD1 ASP A 33 -6.332 -8.998 9.424 1.00 0.00 O ATOM 322 OD2 ASP A 33 -6.622 -10.240 7.645 1.00 0.00 O ATOM 0 H ASP A 33 -8.762 -6.178 6.361 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.129 -6.625 7.537 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.267 -7.580 8.482 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.459 -8.535 7.026 1.00 0.00 H new ATOM 327 N TYR A 34 -4.940 -8.049 5.835 1.00 0.00 N ATOM 328 CA TYR A 34 -4.113 -8.685 4.791 1.00 0.00 C ATOM 329 C TYR A 34 -3.378 -9.912 5.361 1.00 0.00 C ATOM 330 O TYR A 34 -3.450 -10.197 6.560 1.00 0.00 O ATOM 331 CB TYR A 34 -3.110 -7.663 4.134 1.00 0.00 C ATOM 332 CG TYR A 34 -3.471 -7.343 2.687 1.00 0.00 C ATOM 333 CD1 TYR A 34 -4.398 -6.347 2.379 1.00 0.00 C ATOM 334 CD2 TYR A 34 -2.942 -8.091 1.633 1.00 0.00 C ATOM 335 CE1 TYR A 34 -4.767 -6.098 1.075 1.00 0.00 C ATOM 336 CE2 TYR A 34 -3.320 -7.854 0.330 1.00 0.00 C ATOM 337 CZ TYR A 34 -4.236 -6.863 0.055 1.00 0.00 C ATOM 338 OH TYR A 34 -4.628 -6.640 -1.246 1.00 0.00 O ATOM 0 H TYR A 34 -4.439 -7.910 6.713 1.00 0.00 H new ATOM 0 HA TYR A 34 -4.778 -9.025 3.997 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -3.101 -6.741 4.716 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -2.101 -8.073 4.172 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -4.833 -5.762 3.175 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -2.224 -8.869 1.843 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -5.469 -5.308 0.851 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -2.900 -8.443 -0.472 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.159 -7.263 -1.840 1.00 0.00 H new ATOM 348 N GLU A 35 -2.713 -10.639 4.446 1.00 0.00 N ATOM 349 CA GLU A 35 -1.931 -11.868 4.728 1.00 0.00 C ATOM 350 C GLU A 35 -0.926 -11.682 5.889 1.00 0.00 C ATOM 351 O GLU A 35 -0.814 -12.534 6.777 1.00 0.00 O ATOM 352 CB GLU A 35 -1.167 -12.280 3.432 1.00 0.00 C ATOM 353 CG GLU A 35 -2.051 -12.415 2.171 1.00 0.00 C ATOM 354 CD GLU A 35 -3.079 -13.554 2.277 1.00 0.00 C ATOM 355 OE1 GLU A 35 -4.208 -13.320 2.764 1.00 0.00 O ATOM 356 OE2 GLU A 35 -2.763 -14.695 1.885 1.00 0.00 O ATOM 0 H GLU A 35 -2.701 -10.385 3.458 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.628 -12.647 5.036 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.390 -11.542 3.236 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.666 -13.231 3.610 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.575 -11.475 1.999 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -1.414 -12.588 1.304 1.00 0.00 H new ATOM 363 N GLU A 36 -0.214 -10.545 5.867 1.00 0.00 N ATOM 364 CA GLU A 36 0.862 -10.237 6.836 1.00 0.00 C ATOM 365 C GLU A 36 0.806 -8.768 7.306 1.00 0.00 C ATOM 366 O GLU A 36 1.687 -8.309 8.042 1.00 0.00 O ATOM 367 CB GLU A 36 2.226 -10.573 6.183 1.00 0.00 C ATOM 368 CG GLU A 36 2.450 -9.902 4.812 1.00 0.00 C ATOM 369 CD GLU A 36 3.703 -10.405 4.086 1.00 0.00 C ATOM 370 OE1 GLU A 36 3.760 -11.609 3.755 1.00 0.00 O ATOM 371 OE2 GLU A 36 4.633 -9.616 3.844 1.00 0.00 O ATOM 0 H GLU A 36 -0.364 -9.809 5.178 1.00 0.00 H new ATOM 0 HA GLU A 36 0.726 -10.847 7.729 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.025 -10.269 6.859 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.303 -11.654 6.064 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.578 -10.079 4.182 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.528 -8.824 4.952 1.00 0.00 H new ATOM 378 N ILE A 37 -0.227 -8.030 6.855 1.00 0.00 N ATOM 379 CA ILE A 37 -0.510 -6.648 7.300 1.00 0.00 C ATOM 380 C ILE A 37 -1.909 -6.629 7.945 1.00 0.00 C ATOM 381 O ILE A 37 -2.785 -7.375 7.526 1.00 0.00 O ATOM 382 CB ILE A 37 -0.442 -5.595 6.114 1.00 0.00 C ATOM 383 CG1 ILE A 37 0.887 -5.729 5.279 1.00 0.00 C ATOM 384 CG2 ILE A 37 -0.615 -4.147 6.631 1.00 0.00 C ATOM 385 CD1 ILE A 37 0.808 -6.697 4.110 1.00 0.00 C ATOM 0 H ILE A 37 -0.895 -8.377 6.166 1.00 0.00 H new ATOM 0 HA ILE A 37 0.257 -6.354 8.016 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.275 -5.822 5.448 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.163 -4.745 4.900 1.00 0.00 H new ATOM 0 HG13 ILE A 37 1.688 -6.050 5.945 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.563 -3.453 5.792 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.583 -4.050 7.123 1.00 0.00 H new ATOM 0 HG23 ILE A 37 0.179 -3.917 7.342 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.768 -6.724 3.594 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.566 -7.694 4.479 1.00 0.00 H new ATOM 0 HD13 ILE A 37 0.033 -6.369 3.417 1.00 0.00 H new ATOM 397 N SER A 38 -2.102 -5.810 8.979 1.00 0.00 N ATOM 398 CA SER A 38 -3.414 -5.617 9.626 1.00 0.00 C ATOM 399 C SER A 38 -3.924 -4.184 9.362 1.00 0.00 C ATOM 400 O SER A 38 -3.151 -3.299 8.951 1.00 0.00 O ATOM 401 CB SER A 38 -3.290 -5.887 11.146 1.00 0.00 C ATOM 402 OG SER A 38 -2.692 -7.150 11.399 1.00 0.00 O ATOM 0 H SER A 38 -1.355 -5.257 9.398 1.00 0.00 H new ATOM 0 HA SER A 38 -4.134 -6.319 9.207 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.694 -5.101 11.610 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.278 -5.851 11.606 1.00 0.00 H new ATOM 0 HG SER A 38 -2.625 -7.292 12.366 1.00 0.00 H new ATOM 408 N ALA A 39 -5.232 -3.972 9.575 1.00 0.00 N ATOM 409 CA ALA A 39 -5.854 -2.639 9.508 1.00 0.00 C ATOM 410 C ALA A 39 -5.281 -1.739 10.619 1.00 0.00 C ATOM 411 O ALA A 39 -5.396 -2.064 11.809 1.00 0.00 O ATOM 412 CB ALA A 39 -7.380 -2.765 9.632 1.00 0.00 C ATOM 0 H ALA A 39 -5.889 -4.720 9.799 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.628 -2.181 8.545 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.832 -1.774 9.581 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -7.762 -3.380 8.817 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.630 -3.230 10.586 1.00 0.00 H new ATOM 418 N GLY A 40 -4.635 -0.636 10.219 1.00 0.00 N ATOM 419 CA GLY A 40 -3.992 0.291 11.152 1.00 0.00 C ATOM 420 C GLY A 40 -2.467 0.273 11.064 1.00 0.00 C ATOM 421 O GLY A 40 -1.796 0.996 11.806 1.00 0.00 O ATOM 0 H GLY A 40 -4.545 -0.364 9.240 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.349 1.302 10.954 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.294 0.040 12.169 1.00 0.00 H new ATOM 425 N ASP A 41 -1.914 -0.556 10.156 1.00 0.00 N ATOM 426 CA ASP A 41 -0.460 -0.579 9.875 1.00 0.00 C ATOM 427 C ASP A 41 -0.110 0.416 8.783 1.00 0.00 C ATOM 428 O ASP A 41 -0.952 0.785 7.969 1.00 0.00 O ATOM 429 CB ASP A 41 0.030 -1.995 9.499 1.00 0.00 C ATOM 430 CG ASP A 41 0.071 -2.932 10.714 1.00 0.00 C ATOM 431 OD1 ASP A 41 0.877 -2.682 11.632 1.00 0.00 O ATOM 432 OD2 ASP A 41 -0.665 -3.925 10.751 1.00 0.00 O ATOM 0 H ASP A 41 -2.453 -1.222 9.602 1.00 0.00 H new ATOM 0 HA ASP A 41 0.054 -0.288 10.791 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -0.628 -2.416 8.739 1.00 0.00 H new ATOM 0 HB3 ASP A 41 1.025 -1.929 9.059 1.00 0.00 H new ATOM 437 N GLU A 42 1.157 0.841 8.782 1.00 0.00 N ATOM 438 CA GLU A 42 1.637 1.959 7.966 1.00 0.00 C ATOM 439 C GLU A 42 2.805 1.510 7.078 1.00 0.00 C ATOM 440 O GLU A 42 3.582 0.617 7.451 1.00 0.00 O ATOM 441 CB GLU A 42 2.041 3.118 8.911 1.00 0.00 C ATOM 442 CG GLU A 42 0.881 3.595 9.816 1.00 0.00 C ATOM 443 CD GLU A 42 1.314 4.540 10.946 1.00 0.00 C ATOM 444 OE1 GLU A 42 2.006 4.087 11.876 1.00 0.00 O ATOM 445 OE2 GLU A 42 0.978 5.739 10.906 1.00 0.00 O ATOM 0 H GLU A 42 1.885 0.414 9.354 1.00 0.00 H new ATOM 0 HA GLU A 42 0.849 2.308 7.298 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.873 2.795 9.537 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.398 3.958 8.315 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.138 4.100 9.199 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.393 2.723 10.253 1.00 0.00 H new ATOM 452 N GLY A 43 2.903 2.138 5.898 1.00 0.00 N ATOM 453 CA GLY A 43 3.883 1.776 4.881 1.00 0.00 C ATOM 454 C GLY A 43 4.377 2.980 4.114 1.00 0.00 C ATOM 455 O GLY A 43 4.098 4.129 4.495 1.00 0.00 O ATOM 0 H GLY A 43 2.299 2.914 5.627 1.00 0.00 H new ATOM 0 HA2 GLY A 43 4.728 1.276 5.354 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.438 1.062 4.187 1.00 0.00 H new ATOM 459 N GLU A 44 5.117 2.715 3.032 1.00 0.00 N ATOM 460 CA GLU A 44 5.551 3.741 2.079 1.00 0.00 C ATOM 461 C GLU A 44 5.332 3.207 0.665 1.00 0.00 C ATOM 462 O GLU A 44 5.615 2.036 0.396 1.00 0.00 O ATOM 463 CB GLU A 44 7.048 4.110 2.280 1.00 0.00 C ATOM 464 CG GLU A 44 7.536 5.292 1.409 1.00 0.00 C ATOM 465 CD GLU A 44 9.040 5.600 1.547 1.00 0.00 C ATOM 466 OE1 GLU A 44 9.497 5.882 2.677 1.00 0.00 O ATOM 467 OE2 GLU A 44 9.769 5.575 0.526 1.00 0.00 O ATOM 0 H GLU A 44 5.434 1.776 2.792 1.00 0.00 H new ATOM 0 HA GLU A 44 4.967 4.647 2.242 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.212 4.356 3.329 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.659 3.235 2.059 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.316 5.074 0.364 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.968 6.184 1.675 1.00 0.00 H new ATOM 474 N PHE A 45 4.809 4.058 -0.222 1.00 0.00 N ATOM 475 CA PHE A 45 4.661 3.744 -1.647 1.00 0.00 C ATOM 476 C PHE A 45 6.027 3.863 -2.318 1.00 0.00 C ATOM 477 O PHE A 45 6.617 4.937 -2.308 1.00 0.00 O ATOM 478 CB PHE A 45 3.638 4.719 -2.275 1.00 0.00 C ATOM 479 CG PHE A 45 3.409 4.539 -3.776 1.00 0.00 C ATOM 480 CD1 PHE A 45 2.690 3.453 -4.270 1.00 0.00 C ATOM 481 CD2 PHE A 45 3.889 5.476 -4.687 1.00 0.00 C ATOM 482 CE1 PHE A 45 2.465 3.317 -5.624 1.00 0.00 C ATOM 483 CE2 PHE A 45 3.668 5.335 -6.039 1.00 0.00 C ATOM 484 CZ PHE A 45 2.956 4.260 -6.506 1.00 0.00 C ATOM 0 H PHE A 45 4.475 4.988 0.029 1.00 0.00 H new ATOM 0 HA PHE A 45 4.293 2.728 -1.786 1.00 0.00 H new ATOM 0 HB2 PHE A 45 2.684 4.601 -1.761 1.00 0.00 H new ATOM 0 HB3 PHE A 45 3.974 5.740 -2.094 1.00 0.00 H new ATOM 0 HD1 PHE A 45 2.305 2.711 -3.586 1.00 0.00 H new ATOM 0 HD2 PHE A 45 4.445 6.329 -4.327 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.904 2.472 -5.995 1.00 0.00 H new ATOM 0 HE2 PHE A 45 4.055 6.069 -6.730 1.00 0.00 H new ATOM 0 HZ PHE A 45 2.779 4.150 -7.566 1.00 0.00 H new ATOM 494 N ARG A 46 6.533 2.756 -2.893 1.00 0.00 N ATOM 495 CA ARG A 46 7.896 2.733 -3.481 1.00 0.00 C ATOM 496 C ARG A 46 7.788 2.759 -5.014 1.00 0.00 C ATOM 497 O ARG A 46 8.460 3.546 -5.684 1.00 0.00 O ATOM 498 CB ARG A 46 8.718 1.479 -3.033 1.00 0.00 C ATOM 499 CG ARG A 46 8.500 0.984 -1.587 1.00 0.00 C ATOM 500 CD ARG A 46 8.627 2.077 -0.512 1.00 0.00 C ATOM 501 NE ARG A 46 9.884 2.834 -0.549 1.00 0.00 N ATOM 502 CZ ARG A 46 11.026 2.485 0.063 1.00 0.00 C ATOM 503 NH1 ARG A 46 11.175 1.287 0.621 1.00 0.00 N ATOM 504 NH2 ARG A 46 12.023 3.346 0.095 1.00 0.00 N ATOM 0 H ARG A 46 6.029 1.872 -2.965 1.00 0.00 H new ATOM 0 HA ARG A 46 8.427 3.614 -3.120 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.484 0.659 -3.712 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.777 1.704 -3.159 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.509 0.535 -1.516 1.00 0.00 H new ATOM 0 HG3 ARG A 46 9.223 0.196 -1.373 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.796 2.774 -0.623 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.527 1.615 0.470 1.00 0.00 H new ATOM 0 HE ARG A 46 9.890 3.701 -1.087 1.00 0.00 H new ATOM 0 HH11 ARG A 46 10.412 0.611 0.589 1.00 0.00 H new ATOM 0 HH12 ARG A 46 12.053 1.044 1.081 1.00 0.00 H new ATOM 0 HH21 ARG A 46 11.920 4.262 -0.341 1.00 0.00 H new ATOM 0 HH22 ARG A 46 12.898 3.096 0.556 1.00 0.00 H new ATOM 518 N GLN A 47 6.898 1.894 -5.540 1.00 0.00 N ATOM 519 CA GLN A 47 6.696 1.699 -6.987 1.00 0.00 C ATOM 520 C GLN A 47 5.269 1.225 -7.255 1.00 0.00 C ATOM 521 O GLN A 47 4.611 0.679 -6.358 1.00 0.00 O ATOM 522 CB GLN A 47 7.732 0.687 -7.590 1.00 0.00 C ATOM 523 CG GLN A 47 7.621 -0.783 -7.097 1.00 0.00 C ATOM 524 CD GLN A 47 8.017 -0.983 -5.631 1.00 0.00 C ATOM 525 OE1 GLN A 47 9.176 -1.238 -5.313 1.00 0.00 O ATOM 526 NE2 GLN A 47 7.058 -0.832 -4.723 1.00 0.00 N ATOM 0 H GLN A 47 6.294 1.306 -4.965 1.00 0.00 H new ATOM 0 HA GLN A 47 6.856 2.659 -7.479 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.626 0.694 -8.675 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.735 1.049 -7.365 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.595 -1.125 -7.235 1.00 0.00 H new ATOM 0 HG3 GLN A 47 8.253 -1.413 -7.722 1.00 0.00 H new ATOM 0 HE21 GLN A 47 6.105 -0.621 -5.018 1.00 0.00 H new ATOM 0 HE22 GLN A 47 7.275 -0.928 -3.731 1.00 0.00 H new ATOM 535 N SER A 48 4.812 1.430 -8.496 1.00 0.00 N ATOM 536 CA SER A 48 3.460 1.078 -8.936 1.00 0.00 C ATOM 537 C SER A 48 3.508 0.010 -10.023 1.00 0.00 C ATOM 538 O SER A 48 4.587 -0.393 -10.484 1.00 0.00 O ATOM 539 CB SER A 48 2.737 2.338 -9.470 1.00 0.00 C ATOM 540 OG SER A 48 3.451 2.920 -10.549 1.00 0.00 O ATOM 0 H SER A 48 5.380 1.851 -9.231 1.00 0.00 H new ATOM 0 HA SER A 48 2.911 0.679 -8.083 1.00 0.00 H new ATOM 0 HB2 SER A 48 1.732 2.073 -9.797 1.00 0.00 H new ATOM 0 HB3 SER A 48 2.629 3.067 -8.667 1.00 0.00 H new ATOM 0 HG SER A 48 2.972 3.713 -10.869 1.00 0.00 H new ATOM 546 N ASN A 49 2.313 -0.439 -10.422 1.00 0.00 N ATOM 547 CA ASN A 49 2.126 -1.447 -11.463 1.00 0.00 C ATOM 548 C ASN A 49 1.113 -0.922 -12.484 1.00 0.00 C ATOM 549 O ASN A 49 0.034 -0.453 -12.102 1.00 0.00 O ATOM 550 CB ASN A 49 1.632 -2.764 -10.841 1.00 0.00 C ATOM 551 CG ASN A 49 2.600 -3.377 -9.830 1.00 0.00 C ATOM 552 OD1 ASN A 49 3.817 -3.280 -9.970 1.00 0.00 O ATOM 553 ND2 ASN A 49 2.067 -4.012 -8.805 1.00 0.00 N ATOM 0 H ASN A 49 1.436 -0.105 -10.022 1.00 0.00 H new ATOM 0 HA ASN A 49 3.075 -1.643 -11.963 1.00 0.00 H new ATOM 0 HB2 ASN A 49 0.675 -2.585 -10.350 1.00 0.00 H new ATOM 0 HB3 ASN A 49 1.451 -3.485 -11.638 1.00 0.00 H new ATOM 0 HD21 ASN A 49 2.669 -4.439 -8.101 1.00 0.00 H new ATOM 0 HD22 ASN A 49 1.053 -4.076 -8.716 1.00 0.00 H new ATOM 600 N PRO A 53 -3.055 -5.035 -10.395 1.00 0.00 N ATOM 601 CA PRO A 53 -3.794 -4.342 -9.305 1.00 0.00 C ATOM 602 C PRO A 53 -3.174 -4.442 -7.858 1.00 0.00 C ATOM 603 O PRO A 53 -3.267 -3.454 -7.115 1.00 0.00 O ATOM 604 CB PRO A 53 -5.238 -4.922 -9.391 1.00 0.00 C ATOM 605 CG PRO A 53 -5.123 -6.159 -10.241 1.00 0.00 C ATOM 606 CD PRO A 53 -3.956 -5.926 -11.176 1.00 0.00 C ATOM 0 HA PRO A 53 -3.750 -3.264 -9.460 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -5.625 -5.161 -8.400 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -5.925 -4.202 -9.836 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -4.956 -7.041 -9.623 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -6.042 -6.332 -10.802 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -3.463 -6.861 -11.443 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -4.275 -5.457 -12.107 1.00 0.00 H new ATOM 614 N PRO A 54 -2.562 -5.590 -7.387 1.00 0.00 N ATOM 615 CA PRO A 54 -1.791 -5.582 -6.126 1.00 0.00 C ATOM 616 C PRO A 54 -0.414 -4.863 -6.284 1.00 0.00 C ATOM 617 O PRO A 54 0.547 -5.417 -6.821 1.00 0.00 O ATOM 618 CB PRO A 54 -1.669 -7.082 -5.770 1.00 0.00 C ATOM 619 CG PRO A 54 -1.687 -7.775 -7.092 1.00 0.00 C ATOM 620 CD PRO A 54 -2.635 -6.970 -7.952 1.00 0.00 C ATOM 0 HA PRO A 54 -2.274 -5.016 -5.330 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.748 -7.288 -5.225 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -2.494 -7.410 -5.137 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.690 -7.809 -7.532 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -2.027 -8.806 -6.991 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -2.334 -6.988 -9.000 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -3.649 -7.366 -7.905 1.00 0.00 H new ATOM 628 N VAL A 55 -0.392 -3.582 -5.855 1.00 0.00 N ATOM 629 CA VAL A 55 0.793 -2.691 -5.889 1.00 0.00 C ATOM 630 C VAL A 55 1.712 -2.916 -4.659 1.00 0.00 C ATOM 631 O VAL A 55 1.241 -3.284 -3.581 1.00 0.00 O ATOM 632 CB VAL A 55 0.335 -1.185 -5.958 1.00 0.00 C ATOM 633 CG1 VAL A 55 -0.586 -0.814 -4.776 1.00 0.00 C ATOM 634 CG2 VAL A 55 1.541 -0.222 -6.050 1.00 0.00 C ATOM 0 H VAL A 55 -1.217 -3.126 -5.466 1.00 0.00 H new ATOM 0 HA VAL A 55 1.369 -2.934 -6.782 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.244 -1.072 -6.874 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.881 0.232 -4.859 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -1.475 -1.444 -4.796 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -0.053 -0.968 -3.838 1.00 0.00 H new ATOM 0 HG21 VAL A 55 1.183 0.806 -6.096 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.174 -0.347 -5.172 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.117 -0.446 -6.948 1.00 0.00 H new ATOM 644 N GLN A 56 3.032 -2.678 -4.839 1.00 0.00 N ATOM 645 CA GLN A 56 4.045 -2.944 -3.809 1.00 0.00 C ATOM 646 C GLN A 56 4.260 -1.689 -2.928 1.00 0.00 C ATOM 647 O GLN A 56 4.506 -0.585 -3.433 1.00 0.00 O ATOM 648 CB GLN A 56 5.386 -3.388 -4.460 1.00 0.00 C ATOM 649 CG GLN A 56 5.398 -4.774 -5.143 1.00 0.00 C ATOM 650 CD GLN A 56 4.487 -4.891 -6.368 1.00 0.00 C ATOM 651 OE1 GLN A 56 4.892 -4.623 -7.489 1.00 0.00 O ATOM 652 NE2 GLN A 56 3.243 -5.282 -6.147 1.00 0.00 N ATOM 0 H GLN A 56 3.417 -2.297 -5.703 1.00 0.00 H new ATOM 0 HA GLN A 56 3.687 -3.756 -3.176 1.00 0.00 H new ATOM 0 HB2 GLN A 56 5.669 -2.641 -5.201 1.00 0.00 H new ATOM 0 HB3 GLN A 56 6.157 -3.381 -3.690 1.00 0.00 H new ATOM 0 HG2 GLN A 56 6.420 -5.007 -5.443 1.00 0.00 H new ATOM 0 HG3 GLN A 56 5.101 -5.527 -4.413 1.00 0.00 H new ATOM 0 HE21 GLN A 56 2.937 -5.498 -5.198 1.00 0.00 H new ATOM 0 HE22 GLN A 56 2.589 -5.367 -6.925 1.00 0.00 H new ATOM 661 N VAL A 57 4.161 -1.897 -1.611 1.00 0.00 N ATOM 662 CA VAL A 57 4.357 -0.869 -0.566 1.00 0.00 C ATOM 663 C VAL A 57 5.185 -1.497 0.555 1.00 0.00 C ATOM 664 O VAL A 57 4.906 -2.629 0.959 1.00 0.00 O ATOM 665 CB VAL A 57 2.980 -0.334 0.029 1.00 0.00 C ATOM 666 CG1 VAL A 57 2.594 1.047 -0.529 1.00 0.00 C ATOM 667 CG2 VAL A 57 1.845 -1.345 -0.212 1.00 0.00 C ATOM 0 H VAL A 57 3.935 -2.813 -1.223 1.00 0.00 H new ATOM 0 HA VAL A 57 4.864 -0.013 -1.011 1.00 0.00 H new ATOM 0 HB VAL A 57 3.129 -0.219 1.103 1.00 0.00 H new ATOM 0 HG11 VAL A 57 1.648 1.365 -0.091 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.371 1.770 -0.280 1.00 0.00 H new ATOM 0 HG13 VAL A 57 2.490 0.986 -1.612 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.916 -0.955 0.204 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.723 -1.507 -1.283 1.00 0.00 H new ATOM 0 HG23 VAL A 57 2.091 -2.290 0.272 1.00 0.00 H new ATOM 677 N PHE A 58 6.209 -0.776 1.041 1.00 0.00 N ATOM 678 CA PHE A 58 7.091 -1.277 2.106 1.00 0.00 C ATOM 679 C PHE A 58 6.406 -1.065 3.456 1.00 0.00 C ATOM 680 O PHE A 58 6.293 0.068 3.923 1.00 0.00 O ATOM 681 CB PHE A 58 8.472 -0.566 2.066 1.00 0.00 C ATOM 682 CG PHE A 58 9.499 -1.131 3.048 1.00 0.00 C ATOM 683 CD1 PHE A 58 10.239 -2.268 2.726 1.00 0.00 C ATOM 684 CD2 PHE A 58 9.724 -0.532 4.292 1.00 0.00 C ATOM 685 CE1 PHE A 58 11.164 -2.788 3.609 1.00 0.00 C ATOM 686 CE2 PHE A 58 10.650 -1.055 5.173 1.00 0.00 C ATOM 687 CZ PHE A 58 11.370 -2.181 4.830 1.00 0.00 C ATOM 0 H PHE A 58 6.446 0.159 0.711 1.00 0.00 H new ATOM 0 HA PHE A 58 7.272 -2.341 1.955 1.00 0.00 H new ATOM 0 HB2 PHE A 58 8.875 -0.637 1.056 1.00 0.00 H new ATOM 0 HB3 PHE A 58 8.328 0.493 2.278 1.00 0.00 H new ATOM 0 HD1 PHE A 58 10.086 -2.749 1.771 1.00 0.00 H new ATOM 0 HD2 PHE A 58 9.166 0.351 4.567 1.00 0.00 H new ATOM 0 HE1 PHE A 58 11.727 -3.671 3.343 1.00 0.00 H new ATOM 0 HE2 PHE A 58 10.811 -0.583 6.131 1.00 0.00 H new ATOM 0 HZ PHE A 58 12.096 -2.587 5.519 1.00 0.00 H new ATOM 697 N TRP A 59 5.950 -2.166 4.055 1.00 0.00 N ATOM 698 CA TRP A 59 5.287 -2.170 5.358 1.00 0.00 C ATOM 699 C TRP A 59 6.321 -2.415 6.452 1.00 0.00 C ATOM 700 O TRP A 59 7.036 -3.425 6.415 1.00 0.00 O ATOM 701 CB TRP A 59 4.200 -3.267 5.398 1.00 0.00 C ATOM 702 CG TRP A 59 3.167 -3.111 4.320 1.00 0.00 C ATOM 703 CD1 TRP A 59 3.108 -3.778 3.130 1.00 0.00 C ATOM 704 CD2 TRP A 59 2.065 -2.206 4.335 1.00 0.00 C ATOM 705 NE1 TRP A 59 2.032 -3.349 2.412 1.00 0.00 N ATOM 706 CE2 TRP A 59 1.372 -2.378 3.133 1.00 0.00 C ATOM 707 CE3 TRP A 59 1.596 -1.269 5.259 1.00 0.00 C ATOM 708 CZ2 TRP A 59 0.232 -1.641 2.824 1.00 0.00 C ATOM 709 CZ3 TRP A 59 0.471 -0.537 4.952 1.00 0.00 C ATOM 710 CH2 TRP A 59 -0.200 -0.727 3.741 1.00 0.00 C ATOM 0 H TRP A 59 6.033 -3.095 3.641 1.00 0.00 H new ATOM 0 HA TRP A 59 4.811 -1.204 5.523 1.00 0.00 H new ATOM 0 HB2 TRP A 59 4.674 -4.244 5.300 1.00 0.00 H new ATOM 0 HB3 TRP A 59 3.708 -3.247 6.370 1.00 0.00 H new ATOM 0 HD1 TRP A 59 3.809 -4.533 2.806 1.00 0.00 H new ATOM 0 HE1 TRP A 59 1.760 -3.691 1.491 1.00 0.00 H new ATOM 0 HE3 TRP A 59 2.107 -1.121 6.199 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -0.292 -1.787 1.891 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 0.102 0.194 5.657 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -1.079 -0.138 3.526 1.00 0.00 H new ATOM 721 N GLN A 60 6.395 -1.486 7.412 1.00 0.00 N ATOM 722 CA GLN A 60 7.251 -1.629 8.603 1.00 0.00 C ATOM 723 C GLN A 60 6.800 -2.821 9.472 1.00 0.00 C ATOM 724 O GLN A 60 7.621 -3.444 10.156 1.00 0.00 O ATOM 725 CB GLN A 60 7.232 -0.317 9.439 1.00 0.00 C ATOM 726 CG GLN A 60 5.840 0.092 9.980 1.00 0.00 C ATOM 727 CD GLN A 60 5.883 1.304 10.908 1.00 0.00 C ATOM 728 OE1 GLN A 60 5.718 2.445 10.477 1.00 0.00 O ATOM 729 NE2 GLN A 60 6.137 1.061 12.186 1.00 0.00 N ATOM 0 H GLN A 60 5.866 -0.614 7.389 1.00 0.00 H new ATOM 0 HA GLN A 60 8.270 -1.822 8.266 1.00 0.00 H new ATOM 0 HB2 GLN A 60 7.914 -0.431 10.282 1.00 0.00 H new ATOM 0 HB3 GLN A 60 7.619 0.495 8.823 1.00 0.00 H new ATOM 0 HG2 GLN A 60 5.181 0.310 9.139 1.00 0.00 H new ATOM 0 HG3 GLN A 60 5.404 -0.751 10.516 1.00 0.00 H new ATOM 0 HE21 GLN A 60 6.268 0.102 12.506 1.00 0.00 H new ATOM 0 HE22 GLN A 60 6.201 1.833 12.849 1.00 0.00 H new ATOM 738 N SER A 61 5.491 -3.121 9.413 1.00 0.00 N ATOM 739 CA SER A 61 4.841 -4.156 10.237 1.00 0.00 C ATOM 740 C SER A 61 5.413 -5.559 9.959 1.00 0.00 C ATOM 741 O SER A 61 5.734 -6.310 10.891 1.00 0.00 O ATOM 742 CB SER A 61 3.330 -4.144 9.943 1.00 0.00 C ATOM 743 OG SER A 61 2.627 -5.077 10.744 1.00 0.00 O ATOM 0 H SER A 61 4.845 -2.645 8.783 1.00 0.00 H new ATOM 0 HA SER A 61 5.032 -3.930 11.286 1.00 0.00 H new ATOM 0 HB2 SER A 61 2.934 -3.144 10.119 1.00 0.00 H new ATOM 0 HB3 SER A 61 3.164 -4.372 8.890 1.00 0.00 H new ATOM 0 HG SER A 61 1.704 -5.154 10.423 1.00 0.00 H new ATOM 749 N THR A 62 5.543 -5.885 8.664 1.00 0.00 N ATOM 750 CA THR A 62 6.071 -7.181 8.200 1.00 0.00 C ATOM 751 C THR A 62 7.564 -7.057 7.820 1.00 0.00 C ATOM 752 O THR A 62 8.264 -8.071 7.667 1.00 0.00 O ATOM 753 CB THR A 62 5.220 -7.741 7.005 1.00 0.00 C ATOM 754 OG1 THR A 62 5.732 -9.009 6.575 1.00 0.00 O ATOM 755 CG2 THR A 62 5.164 -6.775 5.809 1.00 0.00 C ATOM 0 H THR A 62 5.284 -5.255 7.904 1.00 0.00 H new ATOM 0 HA THR A 62 5.993 -7.895 9.020 1.00 0.00 H new ATOM 0 HB THR A 62 4.203 -7.859 7.378 1.00 0.00 H new ATOM 0 HG1 THR A 62 5.392 -9.212 5.678 1.00 0.00 H new ATOM 0 HG21 THR A 62 4.562 -7.215 5.014 1.00 0.00 H new ATOM 0 HG22 THR A 62 4.716 -5.832 6.123 1.00 0.00 H new ATOM 0 HG23 THR A 62 6.174 -6.592 5.441 1.00 0.00 H new ATOM 763 N GLY A 63 8.041 -5.800 7.684 1.00 0.00 N ATOM 764 CA GLY A 63 9.455 -5.513 7.410 1.00 0.00 C ATOM 765 C GLY A 63 9.849 -5.660 5.945 1.00 0.00 C ATOM 766 O GLY A 63 11.047 -5.751 5.630 1.00 0.00 O ATOM 0 H GLY A 63 7.458 -4.967 7.761 1.00 0.00 H new ATOM 0 HA2 GLY A 63 9.677 -4.496 7.734 1.00 0.00 H new ATOM 0 HA3 GLY A 63 10.073 -6.181 8.010 1.00 0.00 H new ATOM 770 N ARG A 64 8.851 -5.685 5.045 1.00 0.00 N ATOM 771 CA ARG A 64 9.071 -5.956 3.608 1.00 0.00 C ATOM 772 C ARG A 64 8.002 -5.286 2.739 1.00 0.00 C ATOM 773 O ARG A 64 6.951 -4.855 3.228 1.00 0.00 O ATOM 774 CB ARG A 64 9.112 -7.490 3.367 1.00 0.00 C ATOM 775 CG ARG A 64 7.833 -8.232 3.816 1.00 0.00 C ATOM 776 CD ARG A 64 7.967 -9.761 3.771 1.00 0.00 C ATOM 777 NE ARG A 64 8.200 -10.263 2.397 1.00 0.00 N ATOM 778 CZ ARG A 64 7.419 -11.138 1.733 1.00 0.00 C ATOM 779 NH1 ARG A 64 6.253 -11.539 2.223 1.00 0.00 N ATOM 780 NH2 ARG A 64 7.789 -11.569 0.538 1.00 0.00 N ATOM 0 H ARG A 64 7.874 -5.519 5.288 1.00 0.00 H new ATOM 0 HA ARG A 64 10.030 -5.527 3.317 1.00 0.00 H new ATOM 0 HB2 ARG A 64 9.274 -7.676 2.305 1.00 0.00 H new ATOM 0 HB3 ARG A 64 9.967 -7.908 3.898 1.00 0.00 H new ATOM 0 HG2 ARG A 64 7.582 -7.926 4.832 1.00 0.00 H new ATOM 0 HG3 ARG A 64 7.003 -7.929 3.178 1.00 0.00 H new ATOM 0 HD2 ARG A 64 8.791 -10.071 4.414 1.00 0.00 H new ATOM 0 HD3 ARG A 64 7.061 -10.215 4.173 1.00 0.00 H new ATOM 0 HE ARG A 64 9.026 -9.915 1.910 1.00 0.00 H new ATOM 0 HH11 ARG A 64 5.929 -11.184 3.123 1.00 0.00 H new ATOM 0 HH12 ARG A 64 5.681 -12.202 1.700 1.00 0.00 H new ATOM 0 HH21 ARG A 64 8.661 -11.239 0.124 1.00 0.00 H new ATOM 0 HH22 ARG A 64 7.202 -12.231 0.031 1.00 0.00 H new ATOM 794 N THR A 65 8.297 -5.235 1.434 1.00 0.00 N ATOM 795 CA THR A 65 7.435 -4.648 0.419 1.00 0.00 C ATOM 796 C THR A 65 6.454 -5.721 -0.060 1.00 0.00 C ATOM 797 O THR A 65 6.874 -6.710 -0.671 1.00 0.00 O ATOM 798 CB THR A 65 8.313 -4.131 -0.785 1.00 0.00 C ATOM 799 OG1 THR A 65 9.629 -3.791 -0.318 1.00 0.00 O ATOM 800 CG2 THR A 65 7.716 -2.895 -1.448 1.00 0.00 C ATOM 0 H THR A 65 9.165 -5.612 1.053 1.00 0.00 H new ATOM 0 HA THR A 65 6.882 -3.804 0.831 1.00 0.00 H new ATOM 0 HB THR A 65 8.350 -4.938 -1.517 1.00 0.00 H new ATOM 0 HG1 THR A 65 10.171 -3.472 -1.070 1.00 0.00 H new ATOM 0 HG21 THR A 65 8.357 -2.578 -2.271 1.00 0.00 H new ATOM 0 HG22 THR A 65 6.724 -3.131 -1.832 1.00 0.00 H new ATOM 0 HG23 THR A 65 7.640 -2.091 -0.716 1.00 0.00 H new ATOM 808 N TYR A 66 5.151 -5.532 0.205 1.00 0.00 N ATOM 809 CA TYR A 66 4.142 -6.560 -0.085 1.00 0.00 C ATOM 810 C TYR A 66 3.038 -5.987 -0.974 1.00 0.00 C ATOM 811 O TYR A 66 2.768 -4.778 -0.978 1.00 0.00 O ATOM 812 CB TYR A 66 3.540 -7.146 1.226 1.00 0.00 C ATOM 813 CG TYR A 66 2.833 -8.504 1.032 1.00 0.00 C ATOM 814 CD1 TYR A 66 3.552 -9.606 0.561 1.00 0.00 C ATOM 815 CD2 TYR A 66 1.470 -8.697 1.315 1.00 0.00 C ATOM 816 CE1 TYR A 66 2.954 -10.837 0.389 1.00 0.00 C ATOM 817 CE2 TYR A 66 0.870 -9.933 1.144 1.00 0.00 C ATOM 818 CZ TYR A 66 1.615 -10.997 0.678 1.00 0.00 C ATOM 819 OH TYR A 66 1.018 -12.231 0.507 1.00 0.00 O ATOM 0 H TYR A 66 4.774 -4.679 0.618 1.00 0.00 H new ATOM 0 HA TYR A 66 4.634 -7.373 -0.619 1.00 0.00 H new ATOM 0 HB2 TYR A 66 4.337 -7.263 1.960 1.00 0.00 H new ATOM 0 HB3 TYR A 66 2.828 -6.432 1.639 1.00 0.00 H new ATOM 0 HD1 TYR A 66 4.600 -9.491 0.326 1.00 0.00 H new ATOM 0 HD2 TYR A 66 0.880 -7.866 1.672 1.00 0.00 H new ATOM 0 HE1 TYR A 66 3.533 -11.674 0.029 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -0.177 -10.064 1.374 1.00 0.00 H new ATOM 0 HH TYR A 66 1.681 -12.938 0.650 1.00 0.00 H new ATOM 829 N TRP A 67 2.417 -6.903 -1.719 1.00 0.00 N ATOM 830 CA TRP A 67 1.439 -6.609 -2.757 1.00 0.00 C ATOM 831 C TRP A 67 0.057 -6.432 -2.110 1.00 0.00 C ATOM 832 O TRP A 67 -0.455 -7.356 -1.468 1.00 0.00 O ATOM 833 CB TRP A 67 1.434 -7.772 -3.798 1.00 0.00 C ATOM 834 CG TRP A 67 2.756 -8.025 -4.515 1.00 0.00 C ATOM 835 CD1 TRP A 67 4.020 -7.978 -3.986 1.00 0.00 C ATOM 836 CD2 TRP A 67 2.930 -8.392 -5.894 1.00 0.00 C ATOM 837 NE1 TRP A 67 4.950 -8.272 -4.944 1.00 0.00 N ATOM 838 CE2 TRP A 67 4.311 -8.531 -6.120 1.00 0.00 C ATOM 839 CE3 TRP A 67 2.052 -8.608 -6.957 1.00 0.00 C ATOM 840 CZ2 TRP A 67 4.837 -8.873 -7.361 1.00 0.00 C ATOM 841 CZ3 TRP A 67 2.573 -8.949 -8.189 1.00 0.00 C ATOM 842 CH2 TRP A 67 3.954 -9.078 -8.383 1.00 0.00 C ATOM 0 H TRP A 67 2.590 -7.902 -1.609 1.00 0.00 H new ATOM 0 HA TRP A 67 1.696 -5.685 -3.276 1.00 0.00 H new ATOM 0 HB2 TRP A 67 1.137 -8.689 -3.289 1.00 0.00 H new ATOM 0 HB3 TRP A 67 0.670 -7.561 -4.547 1.00 0.00 H new ATOM 0 HD1 TRP A 67 4.249 -7.742 -2.957 1.00 0.00 H new ATOM 0 HE1 TRP A 67 5.960 -8.294 -4.802 1.00 0.00 H new ATOM 0 HE3 TRP A 67 0.985 -8.510 -6.818 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 5.902 -8.973 -7.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 1.903 -9.120 -9.019 1.00 0.00 H new ATOM 0 HH2 TRP A 67 4.328 -9.345 -9.360 1.00 0.00 H new ATOM 853 N VAL A 68 -0.505 -5.221 -2.229 1.00 0.00 N ATOM 854 CA VAL A 68 -1.843 -4.883 -1.711 1.00 0.00 C ATOM 855 C VAL A 68 -2.634 -4.177 -2.817 1.00 0.00 C ATOM 856 O VAL A 68 -2.042 -3.491 -3.649 1.00 0.00 O ATOM 857 CB VAL A 68 -1.792 -3.974 -0.416 1.00 0.00 C ATOM 858 CG1 VAL A 68 -0.881 -4.589 0.680 1.00 0.00 C ATOM 859 CG2 VAL A 68 -1.388 -2.517 -0.746 1.00 0.00 C ATOM 0 H VAL A 68 -0.041 -4.439 -2.692 1.00 0.00 H new ATOM 0 HA VAL A 68 -2.331 -5.812 -1.417 1.00 0.00 H new ATOM 0 HB VAL A 68 -2.804 -3.938 -0.013 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -0.871 -3.937 1.553 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -1.264 -5.569 0.964 1.00 0.00 H new ATOM 0 HG13 VAL A 68 0.133 -4.693 0.294 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -1.366 -1.929 0.171 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -0.400 -2.509 -1.206 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -2.113 -2.086 -1.436 1.00 0.00 H new ATOM 869 N HIS A 69 -3.967 -4.333 -2.835 1.00 0.00 N ATOM 870 CA HIS A 69 -4.805 -3.689 -3.858 1.00 0.00 C ATOM 871 C HIS A 69 -4.960 -2.199 -3.532 1.00 0.00 C ATOM 872 O HIS A 69 -4.995 -1.816 -2.356 1.00 0.00 O ATOM 873 CB HIS A 69 -6.190 -4.375 -3.975 1.00 0.00 C ATOM 874 CG HIS A 69 -7.063 -3.855 -5.095 1.00 0.00 C ATOM 875 ND1 HIS A 69 -8.396 -3.533 -4.937 1.00 0.00 N ATOM 876 CD2 HIS A 69 -6.781 -3.610 -6.400 1.00 0.00 C ATOM 877 CE1 HIS A 69 -8.890 -3.112 -6.089 1.00 0.00 C ATOM 878 NE2 HIS A 69 -7.931 -3.147 -6.989 1.00 0.00 N ATOM 0 H HIS A 69 -4.484 -4.895 -2.159 1.00 0.00 H new ATOM 0 HA HIS A 69 -4.312 -3.795 -4.824 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -6.039 -5.445 -4.118 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -6.722 -4.252 -3.032 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -5.827 -3.753 -6.886 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -9.907 -2.794 -6.262 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -8.027 -2.874 -7.967 1.00 0.00 H new ATOM 887 N TRP A 70 -5.071 -1.385 -4.593 1.00 0.00 N ATOM 888 CA TRP A 70 -5.200 0.078 -4.501 1.00 0.00 C ATOM 889 C TRP A 70 -6.367 0.488 -3.558 1.00 0.00 C ATOM 890 O TRP A 70 -6.245 1.429 -2.789 1.00 0.00 O ATOM 891 CB TRP A 70 -5.464 0.657 -5.909 1.00 0.00 C ATOM 892 CG TRP A 70 -4.492 0.240 -6.996 1.00 0.00 C ATOM 893 CD1 TRP A 70 -4.653 -0.782 -7.896 1.00 0.00 C ATOM 894 CD2 TRP A 70 -3.232 0.854 -7.314 1.00 0.00 C ATOM 895 NE1 TRP A 70 -3.569 -0.850 -8.733 1.00 0.00 N ATOM 896 CE2 TRP A 70 -2.682 0.138 -8.397 1.00 0.00 C ATOM 897 CE3 TRP A 70 -2.507 1.927 -6.782 1.00 0.00 C ATOM 898 CZ2 TRP A 70 -1.455 0.469 -8.964 1.00 0.00 C ATOM 899 CZ3 TRP A 70 -1.285 2.253 -7.348 1.00 0.00 C ATOM 900 CH2 TRP A 70 -0.768 1.522 -8.423 1.00 0.00 C ATOM 0 H TRP A 70 -5.074 -1.729 -5.553 1.00 0.00 H new ATOM 0 HA TRP A 70 -4.271 0.475 -4.091 1.00 0.00 H new ATOM 0 HB2 TRP A 70 -6.468 0.366 -6.217 1.00 0.00 H new ATOM 0 HB3 TRP A 70 -5.455 1.745 -5.840 1.00 0.00 H new ATOM 0 HD1 TRP A 70 -5.510 -1.438 -7.939 1.00 0.00 H new ATOM 0 HE1 TRP A 70 -3.443 -1.528 -9.485 1.00 0.00 H new ATOM 0 HE3 TRP A 70 -2.893 2.490 -5.946 1.00 0.00 H new ATOM 0 HZ2 TRP A 70 -1.059 -0.086 -9.802 1.00 0.00 H new ATOM 0 HZ3 TRP A 70 -0.722 3.086 -6.953 1.00 0.00 H new ATOM 0 HH2 TRP A 70 0.193 1.794 -8.834 1.00 0.00 H new ATOM 911 N HIS A 71 -7.486 -0.263 -3.620 1.00 0.00 N ATOM 912 CA HIS A 71 -8.714 0.057 -2.855 1.00 0.00 C ATOM 913 C HIS A 71 -8.521 -0.112 -1.327 1.00 0.00 C ATOM 914 O HIS A 71 -9.193 0.563 -0.536 1.00 0.00 O ATOM 915 CB HIS A 71 -9.892 -0.807 -3.357 1.00 0.00 C ATOM 916 CG HIS A 71 -11.221 -0.469 -2.730 1.00 0.00 C ATOM 917 ND1 HIS A 71 -11.810 -1.232 -1.743 1.00 0.00 N ATOM 918 CD2 HIS A 71 -12.052 0.581 -2.930 1.00 0.00 C ATOM 919 CE1 HIS A 71 -12.936 -0.662 -1.364 1.00 0.00 C ATOM 920 NE2 HIS A 71 -13.107 0.436 -2.069 1.00 0.00 N ATOM 0 H HIS A 71 -7.566 -1.101 -4.196 1.00 0.00 H new ATOM 0 HA HIS A 71 -8.941 1.109 -3.027 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -9.975 -0.695 -4.438 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -9.667 -1.856 -3.161 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -11.909 1.384 -3.638 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -13.606 -1.034 -0.603 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -13.897 1.076 -1.987 1.00 0.00 H new ATOM 929 N MET A 72 -7.610 -1.018 -0.920 1.00 0.00 N ATOM 930 CA MET A 72 -7.271 -1.220 0.509 1.00 0.00 C ATOM 931 C MET A 72 -6.018 -0.423 0.909 1.00 0.00 C ATOM 932 O MET A 72 -5.665 -0.369 2.095 1.00 0.00 O ATOM 933 CB MET A 72 -7.115 -2.728 0.854 1.00 0.00 C ATOM 934 CG MET A 72 -8.423 -3.534 0.731 1.00 0.00 C ATOM 935 SD MET A 72 -8.782 -4.070 -0.953 1.00 0.00 S ATOM 936 CE MET A 72 -7.796 -5.565 -1.036 1.00 0.00 C ATOM 0 H MET A 72 -7.094 -1.623 -1.558 1.00 0.00 H new ATOM 0 HA MET A 72 -8.106 -0.836 1.095 1.00 0.00 H new ATOM 0 HB2 MET A 72 -6.366 -3.166 0.194 1.00 0.00 H new ATOM 0 HB3 MET A 72 -6.737 -2.821 1.872 1.00 0.00 H new ATOM 0 HG2 MET A 72 -8.363 -4.410 1.378 1.00 0.00 H new ATOM 0 HG3 MET A 72 -9.251 -2.925 1.094 1.00 0.00 H new ATOM 0 HE1 MET A 72 -7.936 -6.040 -2.007 1.00 0.00 H new ATOM 0 HE2 MET A 72 -6.744 -5.315 -0.903 1.00 0.00 H new ATOM 0 HE3 MET A 72 -8.108 -6.251 -0.249 1.00 0.00 H new ATOM 946 N LEU A 73 -5.373 0.216 -0.081 1.00 0.00 N ATOM 947 CA LEU A 73 -4.236 1.110 0.152 1.00 0.00 C ATOM 948 C LEU A 73 -4.802 2.521 0.355 1.00 0.00 C ATOM 949 O LEU A 73 -5.513 3.046 -0.504 1.00 0.00 O ATOM 950 CB LEU A 73 -3.232 1.045 -1.049 1.00 0.00 C ATOM 951 CG LEU A 73 -1.799 1.672 -0.836 1.00 0.00 C ATOM 952 CD1 LEU A 73 -0.834 1.231 -1.948 1.00 0.00 C ATOM 953 CD2 LEU A 73 -1.816 3.217 -0.744 1.00 0.00 C ATOM 0 H LEU A 73 -5.628 0.125 -1.064 1.00 0.00 H new ATOM 0 HA LEU A 73 -3.674 0.811 1.037 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.104 -0.002 -1.324 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -3.694 1.544 -1.901 1.00 0.00 H new ATOM 0 HG LEU A 73 -1.449 1.294 0.125 1.00 0.00 H new ATOM 0 HD11 LEU A 73 0.146 1.677 -1.777 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -0.744 0.145 -1.942 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -1.218 1.558 -2.914 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.800 3.584 -0.598 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -2.222 3.632 -1.666 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -2.437 3.525 0.097 1.00 0.00 H new ATOM 965 N GLU A 74 -4.490 3.102 1.508 1.00 0.00 N ATOM 966 CA GLU A 74 -4.835 4.484 1.863 1.00 0.00 C ATOM 967 C GLU A 74 -3.551 5.315 1.904 1.00 0.00 C ATOM 968 O GLU A 74 -2.482 4.784 2.201 1.00 0.00 O ATOM 969 CB GLU A 74 -5.537 4.504 3.248 1.00 0.00 C ATOM 970 CG GLU A 74 -5.926 5.900 3.765 1.00 0.00 C ATOM 971 CD GLU A 74 -6.763 5.843 5.046 1.00 0.00 C ATOM 972 OE1 GLU A 74 -8.002 5.683 4.957 1.00 0.00 O ATOM 973 OE2 GLU A 74 -6.192 5.961 6.150 1.00 0.00 O ATOM 0 H GLU A 74 -3.977 2.617 2.244 1.00 0.00 H new ATOM 0 HA GLU A 74 -5.515 4.905 1.123 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -6.437 3.892 3.190 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -4.878 4.034 3.978 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -5.022 6.479 3.952 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -6.487 6.426 2.992 1.00 0.00 H new ATOM 980 N ILE A 75 -3.645 6.611 1.581 1.00 0.00 N ATOM 981 CA ILE A 75 -2.540 7.557 1.784 1.00 0.00 C ATOM 982 C ILE A 75 -2.797 8.348 3.074 1.00 0.00 C ATOM 983 O ILE A 75 -3.882 8.910 3.271 1.00 0.00 O ATOM 984 CB ILE A 75 -2.323 8.506 0.547 1.00 0.00 C ATOM 985 CG1 ILE A 75 -3.554 9.420 0.248 1.00 0.00 C ATOM 986 CG2 ILE A 75 -1.964 7.663 -0.698 1.00 0.00 C ATOM 987 CD1 ILE A 75 -3.344 10.368 -0.919 1.00 0.00 C ATOM 0 H ILE A 75 -4.481 7.031 1.175 1.00 0.00 H new ATOM 0 HA ILE A 75 -1.612 6.994 1.883 1.00 0.00 H new ATOM 0 HB ILE A 75 -1.499 9.175 0.797 1.00 0.00 H new ATOM 0 HG12 ILE A 75 -4.420 8.791 0.042 1.00 0.00 H new ATOM 0 HG13 ILE A 75 -3.788 10.002 1.139 1.00 0.00 H new ATOM 0 HG21 ILE A 75 -1.814 8.322 -1.553 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -1.048 7.103 -0.507 1.00 0.00 H new ATOM 0 HG23 ILE A 75 -2.776 6.968 -0.913 1.00 0.00 H new ATOM 0 HD11 ILE A 75 -4.241 10.969 -1.065 1.00 0.00 H new ATOM 0 HD12 ILE A 75 -2.499 11.023 -0.708 1.00 0.00 H new ATOM 0 HD13 ILE A 75 -3.141 9.793 -1.823 1.00 0.00 H new