USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 360 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 151:sc= -0.0515 (180deg=-0.65) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 LYS NZ :NH3+ 161:sc= -0.0128 (180deg=-0.128) USER MOD Single : A 5 HIS : no HD1:sc= -0.0182 X(o=-0.018,f=-0.0051) USER MOD Single : A 9 GLN : amide:sc= -0.111 X(o=-0.11,f=-0.044) USER MOD Single : A 10 LYS NZ :NH3+ -118:sc= -0.458 (180deg=-1.22) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0666 USER MOD Single : A 18 TYR OH : rot -93:sc= -0.705 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot -162:sc= -1.4 USER MOD Single : A 23 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00148) USER MOD Single : A 24 HIS : no HD1:sc= -0.428 K(o=-0.43,f=-1.5) USER MOD Single : A 32 THR OG1 : rot 180:sc=-0.00364 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 110:sc= 0.56 USER MOD Single : A 41 SER OG : rot 55:sc= 0.00381 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.789 -1.345 2.419 1.00 24.00 N ATOM 2 CA MET A 1 4.513 -2.067 1.182 1.00 4.32 C ATOM 3 C MET A 1 4.348 -1.100 0.014 1.00 42.01 C ATOM 4 O MET A 1 3.346 -0.394 -0.082 1.00 13.50 O ATOM 5 CB MET A 1 3.253 -2.920 1.335 1.00 31.32 C ATOM 6 CG MET A 1 2.062 -2.153 1.886 1.00 4.45 C ATOM 7 SD MET A 1 0.572 -2.377 0.896 1.00 23.35 S ATOM 8 CE MET A 1 -0.570 -1.295 1.753 1.00 65.21 C ATOM 0 H1 MET A 1 4.426 -1.890 3.227 1.00 24.00 H new ATOM 0 H2 MET A 1 5.815 -1.214 2.523 1.00 24.00 H new ATOM 0 H3 MET A 1 4.323 -0.416 2.390 1.00 24.00 H new ATOM 0 HA MET A 1 5.361 -2.719 0.974 1.00 4.32 H new ATOM 0 HB2 MET A 1 2.987 -3.338 0.364 1.00 31.32 H new ATOM 0 HB3 MET A 1 3.471 -3.760 1.995 1.00 31.32 H new ATOM 0 HG2 MET A 1 1.867 -2.478 2.908 1.00 4.45 H new ATOM 0 HG3 MET A 1 2.307 -1.092 1.931 1.00 4.45 H new ATOM 0 HE1 MET A 1 -1.541 -1.325 1.258 1.00 65.21 H new ATOM 0 HE2 MET A 1 -0.679 -1.626 2.786 1.00 65.21 H new ATOM 0 HE3 MET A 1 -0.186 -0.275 1.738 1.00 65.21 H new ATOM 18 N ASN A 2 5.339 -1.074 -0.872 1.00 30.23 N ATOM 19 CA ASN A 2 5.303 -0.193 -2.033 1.00 61.12 C ATOM 20 C ASN A 2 5.435 -0.992 -3.326 1.00 42.13 C ATOM 21 O ASN A 2 4.652 -0.817 -4.260 1.00 70.41 O ATOM 22 CB ASN A 2 6.423 0.846 -1.946 1.00 13.11 C ATOM 23 CG ASN A 2 6.300 1.727 -0.717 1.00 73.44 C ATOM 24 OD1 ASN A 2 7.053 1.577 0.245 1.00 13.20 O ATOM 25 ND2 ASN A 2 5.346 2.651 -0.745 1.00 65.21 N ATOM 0 H ASN A 2 6.176 -1.653 -0.808 1.00 30.23 H new ATOM 0 HA ASN A 2 4.341 0.319 -2.040 1.00 61.12 H new ATOM 0 HB2 ASN A 2 7.387 0.337 -1.930 1.00 13.11 H new ATOM 0 HB3 ASN A 2 6.407 1.470 -2.840 1.00 13.11 H new ATOM 0 HD21 ASN A 2 5.214 3.273 0.053 1.00 65.21 H new ATOM 0 HD22 ASN A 2 4.745 2.739 -1.564 1.00 65.21 H new ATOM 32 N LYS A 3 6.431 -1.870 -3.374 1.00 5.23 N ATOM 33 CA LYS A 3 6.667 -2.698 -4.550 1.00 72.04 C ATOM 34 C LYS A 3 7.288 -4.035 -4.159 1.00 44.13 C ATOM 35 O LYS A 3 8.061 -4.616 -4.920 1.00 60.15 O ATOM 36 CB LYS A 3 7.580 -1.969 -5.539 1.00 13.34 C ATOM 37 CG LYS A 3 8.766 -1.286 -4.880 1.00 50.44 C ATOM 38 CD LYS A 3 10.015 -1.387 -5.740 1.00 1.13 C ATOM 39 CE LYS A 3 10.416 -0.032 -6.302 1.00 40.22 C ATOM 40 NZ LYS A 3 10.882 0.896 -5.235 1.00 11.14 N ATOM 0 H LYS A 3 7.089 -2.026 -2.610 1.00 5.23 H new ATOM 0 HA LYS A 3 5.706 -2.890 -5.026 1.00 72.04 H new ATOM 0 HB2 LYS A 3 7.946 -2.683 -6.277 1.00 13.34 H new ATOM 0 HB3 LYS A 3 6.996 -1.224 -6.079 1.00 13.34 H new ATOM 0 HG2 LYS A 3 8.530 -0.237 -4.701 1.00 50.44 H new ATOM 0 HG3 LYS A 3 8.955 -1.741 -3.907 1.00 50.44 H new ATOM 0 HD2 LYS A 3 10.834 -1.793 -5.147 1.00 1.13 H new ATOM 0 HD3 LYS A 3 9.839 -2.084 -6.559 1.00 1.13 H new ATOM 0 HE2 LYS A 3 11.208 -0.165 -7.039 1.00 40.22 H new ATOM 0 HE3 LYS A 3 9.567 0.411 -6.823 1.00 40.22 H new ATOM 0 HZ1 LYS A 3 11.436 1.665 -5.662 1.00 11.14 H new ATOM 0 HZ2 LYS A 3 10.060 1.296 -4.739 1.00 11.14 H new ATOM 0 HZ3 LYS A 3 11.476 0.376 -4.558 1.00 11.14 H new ATOM 54 N GLU A 4 6.945 -4.517 -2.969 1.00 55.20 N ATOM 55 CA GLU A 4 7.469 -5.786 -2.479 1.00 3.12 C ATOM 56 C GLU A 4 6.666 -6.958 -3.034 1.00 75.03 C ATOM 57 O GLU A 4 7.223 -8.001 -3.376 1.00 63.41 O ATOM 58 CB GLU A 4 7.445 -5.816 -0.949 1.00 65.31 C ATOM 59 CG GLU A 4 8.099 -4.604 -0.306 1.00 74.40 C ATOM 60 CD GLU A 4 8.400 -4.816 1.165 1.00 15.11 C ATOM 61 OE1 GLU A 4 8.354 -3.827 1.927 1.00 23.42 O ATOM 62 OE2 GLU A 4 8.680 -5.969 1.554 1.00 4.41 O ATOM 0 H GLU A 4 6.307 -4.048 -2.327 1.00 55.20 H new ATOM 0 HA GLU A 4 8.499 -5.880 -2.822 1.00 3.12 H new ATOM 0 HB2 GLU A 4 6.411 -5.882 -0.611 1.00 65.31 H new ATOM 0 HB3 GLU A 4 7.951 -6.717 -0.604 1.00 65.31 H new ATOM 0 HG2 GLU A 4 9.025 -4.373 -0.833 1.00 74.40 H new ATOM 0 HG3 GLU A 4 7.444 -3.740 -0.418 1.00 74.40 H new ATOM 69 N HIS A 5 5.351 -6.779 -3.121 1.00 3.41 N ATOM 70 CA HIS A 5 4.470 -7.821 -3.635 1.00 14.33 C ATOM 71 C HIS A 5 4.494 -7.849 -5.160 1.00 35.30 C ATOM 72 O HIS A 5 4.507 -8.919 -5.770 1.00 11.11 O ATOM 73 CB HIS A 5 3.040 -7.599 -3.140 1.00 1.34 C ATOM 74 CG HIS A 5 2.233 -8.858 -3.056 1.00 10.41 C ATOM 75 ND1 HIS A 5 1.438 -9.171 -1.974 1.00 20.32 N ATOM 76 CD2 HIS A 5 2.099 -9.883 -3.929 1.00 25.31 C ATOM 77 CE1 HIS A 5 0.852 -10.336 -2.184 1.00 31.41 C ATOM 78 NE2 HIS A 5 1.236 -10.789 -3.364 1.00 22.44 N ATOM 0 H HIS A 5 4.873 -5.922 -2.842 1.00 3.41 H new ATOM 0 HA HIS A 5 4.830 -8.781 -3.266 1.00 14.33 H new ATOM 0 HB2 HIS A 5 3.073 -7.132 -2.156 1.00 1.34 H new ATOM 0 HB3 HIS A 5 2.538 -6.899 -3.808 1.00 1.34 H new ATOM 0 HD2 HIS A 5 2.581 -9.972 -4.891 1.00 25.31 H new ATOM 0 HE1 HIS A 5 0.174 -10.834 -1.506 1.00 31.41 H new ATOM 0 HE2 HIS A 5 0.940 -11.669 -3.787 1.00 22.44 H new ATOM 86 N ILE A 6 4.498 -6.668 -5.769 1.00 61.40 N ATOM 87 CA ILE A 6 4.521 -6.559 -7.222 1.00 73.13 C ATOM 88 C ILE A 6 5.697 -7.328 -7.813 1.00 62.43 C ATOM 89 O ILE A 6 5.613 -7.857 -8.923 1.00 22.24 O ATOM 90 CB ILE A 6 4.604 -5.089 -7.675 1.00 75.31 C ATOM 91 CG1 ILE A 6 4.191 -4.961 -9.143 1.00 32.01 C ATOM 92 CG2 ILE A 6 6.010 -4.549 -7.466 1.00 22.14 C ATOM 93 CD1 ILE A 6 4.282 -3.548 -9.675 1.00 23.00 C ATOM 0 H ILE A 6 4.486 -5.774 -5.279 1.00 61.40 H new ATOM 0 HA ILE A 6 3.588 -6.991 -7.585 1.00 73.13 H new ATOM 0 HB ILE A 6 3.916 -4.498 -7.070 1.00 75.31 H new ATOM 0 HG12 ILE A 6 4.824 -5.610 -9.748 1.00 32.01 H new ATOM 0 HG13 ILE A 6 3.167 -5.318 -9.257 1.00 32.01 H new ATOM 0 HG21 ILE A 6 6.052 -3.509 -7.791 1.00 22.14 H new ATOM 0 HG22 ILE A 6 6.270 -4.610 -6.409 1.00 22.14 H new ATOM 0 HG23 ILE A 6 6.717 -5.140 -8.048 1.00 22.14 H new ATOM 0 HD11 ILE A 6 3.975 -3.532 -10.721 1.00 23.00 H new ATOM 0 HD12 ILE A 6 3.627 -2.898 -9.095 1.00 23.00 H new ATOM 0 HD13 ILE A 6 5.310 -3.194 -9.594 1.00 23.00 H new ATOM 105 N LEU A 7 6.793 -7.389 -7.065 1.00 0.11 N ATOM 106 CA LEU A 7 7.988 -8.096 -7.513 1.00 53.13 C ATOM 107 C LEU A 7 7.658 -9.535 -7.894 1.00 74.55 C ATOM 108 O LEU A 7 8.189 -10.068 -8.868 1.00 44.33 O ATOM 109 CB LEU A 7 9.056 -8.078 -6.418 1.00 72.34 C ATOM 110 CG LEU A 7 10.431 -7.553 -6.831 1.00 3.00 C ATOM 111 CD1 LEU A 7 11.011 -8.400 -7.953 1.00 44.53 C ATOM 112 CD2 LEU A 7 10.340 -6.094 -7.253 1.00 42.15 C ATOM 0 H LEU A 7 6.879 -6.957 -6.145 1.00 0.11 H new ATOM 0 HA LEU A 7 8.373 -7.585 -8.396 1.00 53.13 H new ATOM 0 HB2 LEU A 7 8.690 -7.469 -5.591 1.00 72.34 H new ATOM 0 HB3 LEU A 7 9.176 -9.093 -6.038 1.00 72.34 H new ATOM 0 HG LEU A 7 11.098 -7.621 -5.971 1.00 3.00 H new ATOM 0 HD11 LEU A 7 11.990 -8.011 -8.234 1.00 44.53 H new ATOM 0 HD12 LEU A 7 11.113 -9.431 -7.615 1.00 44.53 H new ATOM 0 HD13 LEU A 7 10.346 -8.366 -8.816 1.00 44.53 H new ATOM 0 HD21 LEU A 7 11.328 -5.737 -7.544 1.00 42.15 H new ATOM 0 HD22 LEU A 7 9.658 -6.002 -8.098 1.00 42.15 H new ATOM 0 HD23 LEU A 7 9.969 -5.497 -6.420 1.00 42.15 H new ATOM 124 N ALA A 8 6.775 -10.159 -7.121 1.00 60.42 N ATOM 125 CA ALA A 8 6.371 -11.536 -7.380 1.00 54.42 C ATOM 126 C ALA A 8 5.718 -11.667 -8.752 1.00 61.02 C ATOM 127 O ALA A 8 5.858 -12.691 -9.420 1.00 23.31 O ATOM 128 CB ALA A 8 5.422 -12.020 -6.294 1.00 31.31 C ATOM 0 H ALA A 8 6.326 -9.733 -6.310 1.00 60.42 H new ATOM 0 HA ALA A 8 7.265 -12.159 -7.371 1.00 54.42 H new ATOM 0 HB1 ALA A 8 5.128 -13.049 -6.500 1.00 31.31 H new ATOM 0 HB2 ALA A 8 5.921 -11.972 -5.326 1.00 31.31 H new ATOM 0 HB3 ALA A 8 4.535 -11.386 -6.277 1.00 31.31 H new ATOM 134 N GLN A 9 5.005 -10.624 -9.166 1.00 30.45 N ATOM 135 CA GLN A 9 4.330 -10.625 -10.458 1.00 31.40 C ATOM 136 C GLN A 9 5.329 -10.820 -11.594 1.00 31.02 C ATOM 137 O GLN A 9 5.202 -11.746 -12.395 1.00 21.42 O ATOM 138 CB GLN A 9 3.562 -9.318 -10.657 1.00 11.41 C ATOM 139 CG GLN A 9 2.653 -8.962 -9.491 1.00 64.21 C ATOM 140 CD GLN A 9 1.678 -10.072 -9.151 1.00 64.35 C ATOM 141 OE1 GLN A 9 0.590 -10.154 -9.721 1.00 72.01 O ATOM 142 NE2 GLN A 9 2.065 -10.935 -8.219 1.00 33.02 N ATOM 0 H GLN A 9 4.880 -9.768 -8.625 1.00 30.45 H new ATOM 0 HA GLN A 9 3.626 -11.457 -10.471 1.00 31.40 H new ATOM 0 HB2 GLN A 9 4.274 -8.508 -10.812 1.00 11.41 H new ATOM 0 HB3 GLN A 9 2.963 -9.393 -11.564 1.00 11.41 H new ATOM 0 HG2 GLN A 9 3.262 -8.738 -8.615 1.00 64.21 H new ATOM 0 HG3 GLN A 9 2.097 -8.056 -9.732 1.00 64.21 H new ATOM 0 HE21 GLN A 9 2.976 -10.829 -7.772 1.00 33.02 H new ATOM 0 HE22 GLN A 9 1.451 -11.704 -7.950 1.00 33.02 H new ATOM 151 N LYS A 10 6.323 -9.941 -11.658 1.00 52.40 N ATOM 152 CA LYS A 10 7.345 -10.015 -12.695 1.00 22.01 C ATOM 153 C LYS A 10 8.239 -11.234 -12.491 1.00 61.11 C ATOM 154 O LYS A 10 9.023 -11.593 -13.369 1.00 74.52 O ATOM 155 CB LYS A 10 8.194 -8.742 -12.696 1.00 12.54 C ATOM 156 CG LYS A 10 9.242 -8.708 -11.597 1.00 32.34 C ATOM 157 CD LYS A 10 10.094 -7.453 -11.676 1.00 51.24 C ATOM 158 CE LYS A 10 9.684 -6.434 -10.624 1.00 44.42 C ATOM 159 NZ LYS A 10 10.557 -5.227 -10.651 1.00 63.32 N ATOM 0 H LYS A 10 6.443 -9.168 -11.003 1.00 52.40 H new ATOM 0 HA LYS A 10 6.843 -10.110 -13.658 1.00 22.01 H new ATOM 0 HB2 LYS A 10 8.690 -8.647 -13.662 1.00 12.54 H new ATOM 0 HB3 LYS A 10 7.538 -7.878 -12.588 1.00 12.54 H new ATOM 0 HG2 LYS A 10 8.752 -8.755 -10.625 1.00 32.34 H new ATOM 0 HG3 LYS A 10 9.881 -9.588 -11.675 1.00 32.34 H new ATOM 0 HD2 LYS A 10 11.143 -7.715 -11.541 1.00 51.24 H new ATOM 0 HD3 LYS A 10 10.001 -7.011 -12.668 1.00 51.24 H new ATOM 0 HE2 LYS A 10 8.648 -6.137 -10.790 1.00 44.42 H new ATOM 0 HE3 LYS A 10 9.729 -6.893 -9.636 1.00 44.42 H new ATOM 0 HZ1 LYS A 10 11.053 -5.137 -9.741 1.00 63.32 H new ATOM 0 HZ2 LYS A 10 11.254 -5.320 -11.417 1.00 63.32 H new ATOM 0 HZ3 LYS A 10 9.975 -4.381 -10.814 1.00 63.32 H new ATOM 173 N GLU A 11 8.114 -11.866 -11.328 1.00 64.12 N ATOM 174 CA GLU A 11 8.911 -13.045 -11.011 1.00 64.32 C ATOM 175 C GLU A 11 8.181 -14.321 -11.420 1.00 23.42 C ATOM 176 O GLU A 11 8.804 -15.352 -11.675 1.00 24.24 O ATOM 177 CB GLU A 11 9.232 -13.085 -9.515 1.00 52.45 C ATOM 178 CG GLU A 11 10.613 -12.550 -9.175 1.00 33.25 C ATOM 179 CD GLU A 11 11.188 -13.178 -7.920 1.00 70.50 C ATOM 180 OE1 GLU A 11 12.208 -13.890 -8.028 1.00 65.42 O ATOM 181 OE2 GLU A 11 10.618 -12.959 -6.831 1.00 2.21 O ATOM 0 H GLU A 11 7.469 -11.581 -10.591 1.00 64.12 H new ATOM 0 HA GLU A 11 9.843 -12.984 -11.573 1.00 64.32 H new ATOM 0 HB2 GLU A 11 8.484 -12.504 -8.976 1.00 52.45 H new ATOM 0 HB3 GLU A 11 9.153 -14.113 -9.162 1.00 52.45 H new ATOM 0 HG2 GLU A 11 11.287 -12.736 -10.011 1.00 33.25 H new ATOM 0 HG3 GLU A 11 10.558 -11.469 -9.044 1.00 33.25 H new ATOM 188 N VAL A 12 6.856 -14.244 -11.480 1.00 34.44 N ATOM 189 CA VAL A 12 6.039 -15.392 -11.857 1.00 44.04 C ATOM 190 C VAL A 12 5.782 -15.413 -13.360 1.00 2.40 C ATOM 191 O VAL A 12 4.866 -16.085 -13.835 1.00 53.40 O ATOM 192 CB VAL A 12 4.689 -15.389 -11.117 1.00 0.45 C ATOM 193 CG1 VAL A 12 4.904 -15.497 -9.615 1.00 34.24 C ATOM 194 CG2 VAL A 12 3.896 -14.137 -11.461 1.00 31.00 C ATOM 0 H VAL A 12 6.325 -13.398 -11.272 1.00 34.44 H new ATOM 0 HA VAL A 12 6.597 -16.284 -11.573 1.00 44.04 H new ATOM 0 HB VAL A 12 4.114 -16.256 -11.442 1.00 0.45 H new ATOM 0 HG11 VAL A 12 3.939 -15.493 -9.108 1.00 34.24 H new ATOM 0 HG12 VAL A 12 5.429 -16.425 -9.388 1.00 34.24 H new ATOM 0 HG13 VAL A 12 5.498 -14.650 -9.271 1.00 34.24 H new ATOM 0 HG21 VAL A 12 2.945 -14.151 -10.929 1.00 31.00 H new ATOM 0 HG22 VAL A 12 4.463 -13.254 -11.166 1.00 31.00 H new ATOM 0 HG23 VAL A 12 3.711 -14.107 -12.535 1.00 31.00 H new ATOM 204 N LEU A 13 6.597 -14.673 -14.104 1.00 52.30 N ATOM 205 CA LEU A 13 6.459 -14.606 -15.555 1.00 15.22 C ATOM 206 C LEU A 13 7.823 -14.652 -16.235 1.00 22.05 C ATOM 207 O LEU A 13 8.840 -14.301 -15.635 1.00 42.24 O ATOM 208 CB LEU A 13 5.718 -13.329 -15.958 1.00 22.31 C ATOM 209 CG LEU A 13 6.155 -12.047 -15.248 1.00 63.42 C ATOM 210 CD1 LEU A 13 7.380 -11.453 -15.926 1.00 54.55 C ATOM 211 CD2 LEU A 13 5.016 -11.039 -15.220 1.00 2.33 C ATOM 0 H LEU A 13 7.360 -14.111 -13.727 1.00 52.30 H new ATOM 0 HA LEU A 13 5.882 -15.472 -15.881 1.00 15.22 H new ATOM 0 HB2 LEU A 13 5.840 -13.186 -17.032 1.00 22.31 H new ATOM 0 HB3 LEU A 13 4.654 -13.477 -15.775 1.00 22.31 H new ATOM 0 HG LEU A 13 6.419 -12.295 -14.220 1.00 63.42 H new ATOM 0 HD11 LEU A 13 7.677 -10.541 -15.407 1.00 54.55 H new ATOM 0 HD12 LEU A 13 8.199 -12.172 -15.893 1.00 54.55 H new ATOM 0 HD13 LEU A 13 7.144 -11.219 -16.964 1.00 54.55 H new ATOM 0 HD21 LEU A 13 5.345 -10.133 -14.711 1.00 2.33 H new ATOM 0 HD22 LEU A 13 4.721 -10.795 -16.241 1.00 2.33 H new ATOM 0 HD23 LEU A 13 4.166 -11.466 -14.688 1.00 2.33 H new ATOM 223 N THR A 14 7.838 -15.086 -17.491 1.00 44.12 N ATOM 224 CA THR A 14 9.077 -15.177 -18.253 1.00 63.13 C ATOM 225 C THR A 14 9.854 -13.866 -18.199 1.00 72.42 C ATOM 226 O THR A 14 9.316 -12.812 -17.861 1.00 51.24 O ATOM 227 CB THR A 14 8.806 -15.539 -19.726 1.00 32.34 C ATOM 228 OG1 THR A 14 7.480 -15.142 -20.091 1.00 53.34 O ATOM 229 CG2 THR A 14 8.974 -17.034 -19.955 1.00 40.31 C ATOM 0 H THR A 14 7.006 -15.380 -18.002 1.00 44.12 H new ATOM 0 HA THR A 14 9.671 -15.968 -17.795 1.00 63.13 H new ATOM 0 HB THR A 14 9.528 -15.009 -20.347 1.00 32.34 H new ATOM 0 HG1 THR A 14 7.316 -15.374 -21.029 1.00 53.34 H new ATOM 0 HG21 THR A 14 8.778 -17.266 -21.002 1.00 40.31 H new ATOM 0 HG22 THR A 14 9.993 -17.328 -19.703 1.00 40.31 H new ATOM 0 HG23 THR A 14 8.272 -17.580 -19.325 1.00 40.31 H new ATOM 237 N PRO A 15 11.149 -13.931 -18.540 1.00 45.11 N ATOM 238 CA PRO A 15 12.028 -12.757 -18.539 1.00 74.03 C ATOM 239 C PRO A 15 11.682 -11.774 -19.653 1.00 24.11 C ATOM 240 O PRO A 15 11.894 -10.569 -19.517 1.00 11.31 O ATOM 241 CB PRO A 15 13.419 -13.354 -18.766 1.00 34.44 C ATOM 242 CG PRO A 15 13.168 -14.638 -19.478 1.00 61.52 C ATOM 243 CD PRO A 15 11.857 -15.155 -18.953 1.00 51.52 C ATOM 0 HA PRO A 15 11.941 -12.184 -17.616 1.00 74.03 H new ATOM 0 HB2 PRO A 15 14.044 -12.687 -19.360 1.00 34.44 H new ATOM 0 HB3 PRO A 15 13.938 -13.520 -17.822 1.00 34.44 H new ATOM 0 HG2 PRO A 15 13.123 -14.484 -20.556 1.00 61.52 H new ATOM 0 HG3 PRO A 15 13.971 -15.351 -19.291 1.00 61.52 H new ATOM 0 HD2 PRO A 15 11.304 -15.700 -19.718 1.00 51.52 H new ATOM 0 HD3 PRO A 15 12.001 -15.838 -18.116 1.00 51.52 H new ATOM 251 N ILE A 16 11.150 -12.296 -20.753 1.00 22.33 N ATOM 252 CA ILE A 16 10.775 -11.464 -21.889 1.00 14.35 C ATOM 253 C ILE A 16 9.514 -10.660 -21.588 1.00 3.53 C ATOM 254 O ILE A 16 9.363 -9.529 -22.050 1.00 72.53 O ATOM 255 CB ILE A 16 10.540 -12.310 -23.154 1.00 1.12 C ATOM 256 CG1 ILE A 16 11.868 -12.589 -23.861 1.00 2.53 C ATOM 257 CG2 ILE A 16 9.573 -11.604 -24.092 1.00 14.44 C ATOM 258 CD1 ILE A 16 11.883 -13.893 -24.626 1.00 62.12 C ATOM 0 H ILE A 16 10.969 -13.292 -20.881 1.00 22.33 H new ATOM 0 HA ILE A 16 11.606 -10.781 -22.068 1.00 14.35 H new ATOM 0 HB ILE A 16 10.099 -13.262 -22.859 1.00 1.12 H new ATOM 0 HG12 ILE A 16 12.083 -11.771 -24.549 1.00 2.53 H new ATOM 0 HG13 ILE A 16 12.668 -12.602 -23.121 1.00 2.53 H new ATOM 0 HG21 ILE A 16 9.417 -12.215 -24.981 1.00 14.44 H new ATOM 0 HG22 ILE A 16 8.620 -11.452 -23.585 1.00 14.44 H new ATOM 0 HG23 ILE A 16 9.988 -10.639 -24.383 1.00 14.44 H new ATOM 0 HD11 ILE A 16 12.855 -14.025 -25.101 1.00 62.12 H new ATOM 0 HD12 ILE A 16 11.700 -14.720 -23.940 1.00 62.12 H new ATOM 0 HD13 ILE A 16 11.105 -13.876 -25.389 1.00 62.12 H new ATOM 270 N GLU A 17 8.614 -11.250 -20.808 1.00 71.22 N ATOM 271 CA GLU A 17 7.367 -10.587 -20.445 1.00 31.52 C ATOM 272 C GLU A 17 7.601 -9.551 -19.349 1.00 73.23 C ATOM 273 O GLU A 17 6.981 -8.488 -19.343 1.00 55.53 O ATOM 274 CB GLU A 17 6.334 -11.616 -19.978 1.00 4.55 C ATOM 275 CG GLU A 17 5.231 -11.873 -20.989 1.00 54.35 C ATOM 276 CD GLU A 17 5.750 -11.953 -22.412 1.00 21.33 C ATOM 277 OE1 GLU A 17 5.490 -11.013 -23.192 1.00 30.22 O ATOM 278 OE2 GLU A 17 6.416 -12.956 -22.745 1.00 2.52 O ATOM 0 H GLU A 17 8.725 -12.185 -20.416 1.00 71.22 H new ATOM 0 HA GLU A 17 6.986 -10.076 -21.329 1.00 31.52 H new ATOM 0 HB2 GLU A 17 6.842 -12.556 -19.761 1.00 4.55 H new ATOM 0 HB3 GLU A 17 5.887 -11.272 -19.045 1.00 4.55 H new ATOM 0 HG2 GLU A 17 4.724 -12.805 -20.738 1.00 54.35 H new ATOM 0 HG3 GLU A 17 4.489 -11.078 -20.921 1.00 54.35 H new ATOM 285 N TYR A 18 8.499 -9.870 -18.424 1.00 12.21 N ATOM 286 CA TYR A 18 8.813 -8.969 -17.321 1.00 50.25 C ATOM 287 C TYR A 18 9.257 -7.605 -17.842 1.00 34.00 C ATOM 288 O TYR A 18 8.917 -6.570 -17.269 1.00 62.22 O ATOM 289 CB TYR A 18 9.908 -9.571 -16.439 1.00 73.01 C ATOM 290 CG TYR A 18 11.045 -8.618 -16.150 1.00 44.14 C ATOM 291 CD1 TYR A 18 10.902 -7.595 -15.221 1.00 55.11 C ATOM 292 CD2 TYR A 18 12.264 -8.739 -16.807 1.00 74.53 C ATOM 293 CE1 TYR A 18 11.938 -6.721 -14.954 1.00 71.15 C ATOM 294 CE2 TYR A 18 13.306 -7.871 -16.546 1.00 32.31 C ATOM 295 CZ TYR A 18 13.138 -6.864 -15.619 1.00 41.20 C ATOM 296 OH TYR A 18 14.173 -5.996 -15.357 1.00 25.01 O ATOM 0 H TYR A 18 9.022 -10.745 -18.416 1.00 12.21 H new ATOM 0 HA TYR A 18 7.909 -8.835 -16.726 1.00 50.25 H new ATOM 0 HB2 TYR A 18 9.467 -9.893 -15.496 1.00 73.01 H new ATOM 0 HB3 TYR A 18 10.306 -10.461 -16.926 1.00 73.01 H new ATOM 0 HD1 TYR A 18 9.964 -7.481 -14.698 1.00 55.11 H new ATOM 0 HD2 TYR A 18 12.399 -9.526 -17.534 1.00 74.53 H new ATOM 0 HE1 TYR A 18 11.809 -5.931 -14.229 1.00 71.15 H new ATOM 0 HE2 TYR A 18 14.247 -7.980 -17.065 1.00 32.31 H new ATOM 0 HH TYR A 18 14.144 -5.251 -15.993 1.00 25.01 H new ATOM 306 N GLU A 19 10.017 -7.614 -18.932 1.00 50.24 N ATOM 307 CA GLU A 19 10.508 -6.378 -19.531 1.00 15.23 C ATOM 308 C GLU A 19 9.351 -5.446 -19.880 1.00 53.11 C ATOM 309 O GLU A 19 9.466 -4.225 -19.767 1.00 64.15 O ATOM 310 CB GLU A 19 11.328 -6.683 -20.786 1.00 32.13 C ATOM 311 CG GLU A 19 12.827 -6.708 -20.542 1.00 3.04 C ATOM 312 CD GLU A 19 13.422 -8.093 -20.708 1.00 5.34 C ATOM 313 OE1 GLU A 19 12.993 -8.815 -21.631 1.00 63.44 O ATOM 314 OE2 GLU A 19 14.316 -8.454 -19.914 1.00 44.12 O ATOM 0 H GLU A 19 10.306 -8.463 -19.418 1.00 50.24 H new ATOM 0 HA GLU A 19 11.146 -5.880 -18.802 1.00 15.23 H new ATOM 0 HB2 GLU A 19 11.018 -7.648 -21.187 1.00 32.13 H new ATOM 0 HB3 GLU A 19 11.105 -5.935 -21.547 1.00 32.13 H new ATOM 0 HG2 GLU A 19 13.315 -6.022 -21.234 1.00 3.04 H new ATOM 0 HG3 GLU A 19 13.033 -6.346 -19.535 1.00 3.04 H new ATOM 321 N HIS A 20 8.235 -6.031 -20.305 1.00 42.43 N ATOM 322 CA HIS A 20 7.056 -5.253 -20.672 1.00 25.54 C ATOM 323 C HIS A 20 6.185 -4.980 -19.450 1.00 33.13 C ATOM 324 O HIS A 20 5.338 -4.087 -19.466 1.00 52.54 O ATOM 325 CB HIS A 20 6.245 -5.990 -21.737 1.00 74.52 C ATOM 326 CG HIS A 20 6.841 -5.907 -23.109 1.00 31.34 C ATOM 327 ND1 HIS A 20 6.400 -5.021 -24.068 1.00 41.24 N ATOM 328 CD2 HIS A 20 7.851 -6.605 -23.679 1.00 33.43 C ATOM 329 CE1 HIS A 20 7.112 -5.178 -25.170 1.00 72.41 C ATOM 330 NE2 HIS A 20 7.999 -6.134 -24.960 1.00 3.32 N ATOM 0 H HIS A 20 8.122 -7.040 -20.404 1.00 42.43 H new ATOM 0 HA HIS A 20 7.391 -4.299 -21.078 1.00 25.54 H new ATOM 0 HB2 HIS A 20 6.155 -7.038 -21.452 1.00 74.52 H new ATOM 0 HB3 HIS A 20 5.236 -5.578 -21.763 1.00 74.52 H new ATOM 0 HD2 HIS A 20 8.432 -7.387 -23.213 1.00 33.43 H new ATOM 0 HE1 HIS A 20 6.990 -4.620 -26.086 1.00 72.41 H new ATOM 0 HE2 HIS A 20 8.683 -6.468 -25.639 1.00 3.32 H new ATOM 338 N TYR A 21 6.397 -5.755 -18.392 1.00 64.11 N ATOM 339 CA TYR A 21 5.629 -5.599 -17.163 1.00 11.41 C ATOM 340 C TYR A 21 5.904 -4.244 -16.517 1.00 25.21 C ATOM 341 O TYR A 21 5.042 -3.675 -15.848 1.00 30.45 O ATOM 342 CB TYR A 21 5.964 -6.722 -16.181 1.00 31.33 C ATOM 343 CG TYR A 21 6.162 -6.245 -14.760 1.00 23.23 C ATOM 344 CD1 TYR A 21 5.114 -6.264 -13.847 1.00 45.13 C ATOM 345 CD2 TYR A 21 7.397 -5.775 -14.330 1.00 11.04 C ATOM 346 CE1 TYR A 21 5.291 -5.828 -12.548 1.00 73.41 C ATOM 347 CE2 TYR A 21 7.583 -5.339 -13.032 1.00 53.01 C ATOM 348 CZ TYR A 21 6.527 -5.367 -12.145 1.00 73.42 C ATOM 349 OH TYR A 21 6.707 -4.933 -10.852 1.00 43.42 O ATOM 0 H TYR A 21 7.095 -6.498 -18.361 1.00 64.11 H new ATOM 0 HA TYR A 21 4.570 -5.652 -17.417 1.00 11.41 H new ATOM 0 HB2 TYR A 21 5.162 -7.460 -16.199 1.00 31.33 H new ATOM 0 HB3 TYR A 21 6.870 -7.227 -16.515 1.00 31.33 H new ATOM 0 HD1 TYR A 21 4.145 -6.626 -14.158 1.00 45.13 H new ATOM 0 HD2 TYR A 21 8.226 -5.750 -15.022 1.00 11.04 H new ATOM 0 HE1 TYR A 21 4.466 -5.848 -11.852 1.00 73.41 H new ATOM 0 HE2 TYR A 21 8.550 -4.978 -12.714 1.00 53.01 H new ATOM 0 HH TYR A 21 7.519 -4.386 -10.800 1.00 43.42 H new ATOM 359 N VAL A 22 7.114 -3.733 -16.723 1.00 51.43 N ATOM 360 CA VAL A 22 7.505 -2.444 -16.163 1.00 73.35 C ATOM 361 C VAL A 22 7.027 -1.295 -17.044 1.00 1.12 C ATOM 362 O VAL A 22 6.898 -0.159 -16.586 1.00 20.31 O ATOM 363 CB VAL A 22 9.032 -2.346 -15.994 1.00 65.12 C ATOM 364 CG1 VAL A 22 9.435 -0.939 -15.580 1.00 53.24 C ATOM 365 CG2 VAL A 22 9.523 -3.369 -14.981 1.00 34.33 C ATOM 0 H VAL A 22 7.840 -4.192 -17.273 1.00 51.43 H new ATOM 0 HA VAL A 22 7.033 -2.368 -15.183 1.00 73.35 H new ATOM 0 HB VAL A 22 9.500 -2.565 -16.954 1.00 65.12 H new ATOM 0 HG11 VAL A 22 10.518 -0.890 -15.465 1.00 53.24 H new ATOM 0 HG12 VAL A 22 9.118 -0.230 -16.345 1.00 53.24 H new ATOM 0 HG13 VAL A 22 8.958 -0.688 -14.633 1.00 53.24 H new ATOM 0 HG21 VAL A 22 10.605 -3.285 -14.874 1.00 34.33 H new ATOM 0 HG22 VAL A 22 9.048 -3.184 -14.018 1.00 34.33 H new ATOM 0 HG23 VAL A 22 9.269 -4.372 -15.324 1.00 34.33 H new ATOM 375 N LYS A 23 6.765 -1.597 -18.311 1.00 0.11 N ATOM 376 CA LYS A 23 6.299 -0.590 -19.257 1.00 63.23 C ATOM 377 C LYS A 23 4.955 -0.016 -18.823 1.00 11.43 C ATOM 378 O LYS A 23 4.715 1.186 -18.942 1.00 15.45 O ATOM 379 CB LYS A 23 6.179 -1.195 -20.658 1.00 51.51 C ATOM 380 CG LYS A 23 7.414 -0.988 -21.518 1.00 30.32 C ATOM 381 CD LYS A 23 8.664 -1.515 -20.833 1.00 42.31 C ATOM 382 CE LYS A 23 9.600 -2.190 -21.824 1.00 41.41 C ATOM 383 NZ LYS A 23 10.132 -1.227 -22.828 1.00 63.22 N ATOM 0 H LYS A 23 6.868 -2.532 -18.707 1.00 0.11 H new ATOM 0 HA LYS A 23 7.029 0.219 -19.278 1.00 63.23 H new ATOM 0 HB2 LYS A 23 5.984 -2.264 -20.568 1.00 51.51 H new ATOM 0 HB3 LYS A 23 5.318 -0.756 -21.162 1.00 51.51 H new ATOM 0 HG2 LYS A 23 7.281 -1.493 -22.475 1.00 30.32 H new ATOM 0 HG3 LYS A 23 7.536 0.074 -21.733 1.00 30.32 H new ATOM 0 HD2 LYS A 23 9.184 -0.693 -20.341 1.00 42.31 H new ATOM 0 HD3 LYS A 23 8.382 -2.225 -20.055 1.00 42.31 H new ATOM 0 HE2 LYS A 23 10.429 -2.649 -21.286 1.00 41.41 H new ATOM 0 HE3 LYS A 23 9.069 -2.993 -22.336 1.00 41.41 H new ATOM 0 HZ1 LYS A 23 10.779 -1.722 -23.475 1.00 63.22 H new ATOM 0 HZ2 LYS A 23 9.344 -0.820 -23.371 1.00 63.22 H new ATOM 0 HZ3 LYS A 23 10.646 -0.465 -22.340 1.00 63.22 H new ATOM 397 N HIS A 24 4.082 -0.881 -18.318 1.00 32.34 N ATOM 398 CA HIS A 24 2.762 -0.459 -17.863 1.00 52.31 C ATOM 399 C HIS A 24 2.860 0.312 -16.550 1.00 43.11 C ATOM 400 O HIS A 24 2.110 1.261 -16.317 1.00 33.50 O ATOM 401 CB HIS A 24 1.847 -1.671 -17.689 1.00 32.23 C ATOM 402 CG HIS A 24 0.788 -1.478 -16.647 1.00 40.22 C ATOM 403 ND1 HIS A 24 -0.083 -0.409 -16.649 1.00 51.01 N ATOM 404 CD2 HIS A 24 0.462 -2.225 -15.567 1.00 74.51 C ATOM 405 CE1 HIS A 24 -0.898 -0.507 -15.614 1.00 55.42 C ATOM 406 NE2 HIS A 24 -0.589 -1.601 -14.942 1.00 12.42 N ATOM 0 H HIS A 24 4.265 -1.879 -18.213 1.00 32.34 H new ATOM 0 HA HIS A 24 2.338 0.201 -18.620 1.00 52.31 H new ATOM 0 HB2 HIS A 24 1.370 -1.895 -18.643 1.00 32.23 H new ATOM 0 HB3 HIS A 24 2.452 -2.538 -17.424 1.00 32.23 H new ATOM 0 HD2 HIS A 24 0.940 -3.142 -15.255 1.00 74.51 H new ATOM 0 HE1 HIS A 24 -1.684 0.189 -15.360 1.00 55.42 H new ATOM 0 HE2 HIS A 24 -1.055 -1.929 -14.096 1.00 12.42 H new ATOM 414 N LEU A 25 3.789 -0.101 -15.695 1.00 63.43 N ATOM 415 CA LEU A 25 3.986 0.550 -14.405 1.00 32.32 C ATOM 416 C LEU A 25 4.150 2.057 -14.575 1.00 22.45 C ATOM 417 O LEU A 25 3.532 2.844 -13.858 1.00 33.22 O ATOM 418 CB LEU A 25 5.212 -0.032 -13.699 1.00 72.31 C ATOM 419 CG LEU A 25 4.958 -1.244 -12.801 1.00 55.43 C ATOM 420 CD1 LEU A 25 3.711 -1.989 -13.252 1.00 30.45 C ATOM 421 CD2 LEU A 25 6.165 -2.170 -12.801 1.00 33.10 C ATOM 0 H LEU A 25 4.418 -0.884 -15.872 1.00 63.43 H new ATOM 0 HA LEU A 25 3.102 0.366 -13.794 1.00 32.32 H new ATOM 0 HB2 LEU A 25 5.943 -0.313 -14.457 1.00 72.31 H new ATOM 0 HB3 LEU A 25 5.666 0.754 -13.095 1.00 72.31 H new ATOM 0 HG LEU A 25 4.797 -0.891 -11.782 1.00 55.43 H new ATOM 0 HD11 LEU A 25 3.545 -2.848 -12.602 1.00 30.45 H new ATOM 0 HD12 LEU A 25 2.850 -1.323 -13.199 1.00 30.45 H new ATOM 0 HD13 LEU A 25 3.843 -2.331 -14.279 1.00 30.45 H new ATOM 0 HD21 LEU A 25 5.966 -3.027 -12.157 1.00 33.10 H new ATOM 0 HD22 LEU A 25 6.358 -2.516 -13.816 1.00 33.10 H new ATOM 0 HD23 LEU A 25 7.037 -1.631 -12.430 1.00 33.10 H new ATOM 433 N PHE A 26 4.986 2.452 -15.529 1.00 22.41 N ATOM 434 CA PHE A 26 5.231 3.864 -15.794 1.00 41.52 C ATOM 435 C PHE A 26 3.919 4.642 -15.856 1.00 24.42 C ATOM 436 O PHE A 26 3.861 5.813 -15.480 1.00 71.42 O ATOM 437 CB PHE A 26 5.999 4.033 -17.107 1.00 0.12 C ATOM 438 CG PHE A 26 7.340 3.356 -17.108 1.00 74.44 C ATOM 439 CD1 PHE A 26 7.636 2.379 -18.046 1.00 10.24 C ATOM 440 CD2 PHE A 26 8.303 3.695 -16.172 1.00 61.12 C ATOM 441 CE1 PHE A 26 8.869 1.754 -18.050 1.00 73.01 C ATOM 442 CE2 PHE A 26 9.538 3.074 -16.172 1.00 74.41 C ATOM 443 CZ PHE A 26 9.820 2.101 -17.111 1.00 43.13 C ATOM 0 H PHE A 26 5.505 1.814 -16.132 1.00 22.41 H new ATOM 0 HA PHE A 26 5.831 4.262 -14.976 1.00 41.52 H new ATOM 0 HB2 PHE A 26 5.398 3.633 -17.924 1.00 0.12 H new ATOM 0 HB3 PHE A 26 6.137 5.096 -17.304 1.00 0.12 H new ATOM 0 HD1 PHE A 26 6.895 2.103 -18.782 1.00 10.24 H new ATOM 0 HD2 PHE A 26 8.087 4.453 -15.434 1.00 61.12 H new ATOM 0 HE1 PHE A 26 9.088 0.995 -18.787 1.00 73.01 H new ATOM 0 HE2 PHE A 26 10.282 3.349 -15.439 1.00 74.41 H new ATOM 0 HZ PHE A 26 10.783 1.612 -17.111 1.00 43.13 H new ATOM 453 N ASP A 27 2.870 3.982 -16.333 1.00 33.44 N ATOM 454 CA ASP A 27 1.558 4.609 -16.444 1.00 10.04 C ATOM 455 C ASP A 27 1.172 5.296 -15.137 1.00 72.33 C ATOM 456 O ASP A 27 0.779 6.463 -15.131 1.00 25.12 O ATOM 457 CB ASP A 27 0.502 3.569 -16.819 1.00 74.31 C ATOM 458 CG ASP A 27 -0.748 4.197 -17.403 1.00 51.53 C ATOM 459 OD1 ASP A 27 -1.851 3.663 -17.161 1.00 3.25 O ATOM 460 OD2 ASP A 27 -0.624 5.224 -18.103 1.00 3.44 O ATOM 0 H ASP A 27 2.902 3.013 -16.649 1.00 33.44 H new ATOM 0 HA ASP A 27 1.608 5.363 -17.229 1.00 10.04 H new ATOM 0 HB2 ASP A 27 0.925 2.870 -17.541 1.00 74.31 H new ATOM 0 HB3 ASP A 27 0.235 2.991 -15.934 1.00 74.31 H new ATOM 465 N ILE A 28 1.285 4.564 -14.034 1.00 75.32 N ATOM 466 CA ILE A 28 0.947 5.103 -12.723 1.00 21.54 C ATOM 467 C ILE A 28 2.194 5.587 -11.990 1.00 53.42 C ATOM 468 O ILE A 28 2.125 6.487 -11.154 1.00 52.43 O ATOM 469 CB ILE A 28 0.228 4.055 -11.852 1.00 5.35 C ATOM 470 CG1 ILE A 28 1.228 3.021 -11.329 1.00 43.54 C ATOM 471 CG2 ILE A 28 -0.878 3.376 -12.645 1.00 13.35 C ATOM 472 CD1 ILE A 28 0.578 1.868 -10.597 1.00 44.41 C ATOM 0 H ILE A 28 1.608 3.597 -14.022 1.00 75.32 H new ATOM 0 HA ILE A 28 0.277 5.946 -12.891 1.00 21.54 H new ATOM 0 HB ILE A 28 -0.222 4.561 -10.998 1.00 5.35 H new ATOM 0 HG12 ILE A 28 1.805 2.630 -12.167 1.00 43.54 H new ATOM 0 HG13 ILE A 28 1.932 3.515 -10.660 1.00 43.54 H new ATOM 0 HG21 ILE A 28 -1.376 2.638 -12.016 1.00 13.35 H new ATOM 0 HG22 ILE A 28 -1.602 4.122 -12.972 1.00 13.35 H new ATOM 0 HG23 ILE A 28 -0.449 2.880 -13.516 1.00 13.35 H new ATOM 0 HD11 ILE A 28 1.346 1.175 -10.255 1.00 44.41 H new ATOM 0 HD12 ILE A 28 0.024 2.248 -9.739 1.00 44.41 H new ATOM 0 HD13 ILE A 28 -0.105 1.349 -11.269 1.00 44.41 H new ATOM 484 N GLY A 29 3.335 4.985 -12.312 1.00 35.22 N ATOM 485 CA GLY A 29 4.581 5.369 -11.677 1.00 4.53 C ATOM 486 C GLY A 29 4.945 4.464 -10.517 1.00 32.13 C ATOM 487 O GLY A 29 5.603 4.893 -9.570 1.00 31.45 O ATOM 0 H GLY A 29 3.418 4.238 -13.002 1.00 35.22 H new ATOM 0 HA2 GLY A 29 5.383 5.348 -12.415 1.00 4.53 H new ATOM 0 HA3 GLY A 29 4.502 6.396 -11.321 1.00 4.53 H new ATOM 491 N GLU A 30 4.514 3.208 -10.590 1.00 53.53 N ATOM 492 CA GLU A 30 4.796 2.241 -9.536 1.00 41.51 C ATOM 493 C GLU A 30 6.292 1.950 -9.451 1.00 53.34 C ATOM 494 O GLU A 30 6.933 2.232 -8.439 1.00 30.35 O ATOM 495 CB GLU A 30 4.026 0.943 -9.785 1.00 31.03 C ATOM 496 CG GLU A 30 3.344 0.393 -8.543 1.00 70.45 C ATOM 497 CD GLU A 30 2.627 1.466 -7.748 1.00 35.43 C ATOM 498 OE1 GLU A 30 2.209 2.474 -8.355 1.00 34.22 O ATOM 499 OE2 GLU A 30 2.483 1.298 -6.519 1.00 22.42 O ATOM 0 H GLU A 30 3.968 2.837 -11.368 1.00 53.53 H new ATOM 0 HA GLU A 30 4.472 2.670 -8.588 1.00 41.51 H new ATOM 0 HB2 GLU A 30 3.274 1.118 -10.555 1.00 31.03 H new ATOM 0 HB3 GLU A 30 4.713 0.192 -10.175 1.00 31.03 H new ATOM 0 HG2 GLU A 30 2.629 -0.376 -8.836 1.00 70.45 H new ATOM 0 HG3 GLU A 30 4.087 -0.089 -7.908 1.00 70.45 H new ATOM 506 N ILE A 31 6.840 1.385 -10.521 1.00 72.35 N ATOM 507 CA ILE A 31 8.259 1.056 -10.569 1.00 20.24 C ATOM 508 C ILE A 31 8.997 1.947 -11.561 1.00 43.42 C ATOM 509 O ILE A 31 8.482 2.261 -12.635 1.00 33.02 O ATOM 510 CB ILE A 31 8.483 -0.418 -10.955 1.00 32.22 C ATOM 511 CG1 ILE A 31 7.812 -1.342 -9.936 1.00 60.55 C ATOM 512 CG2 ILE A 31 9.971 -0.720 -11.053 1.00 33.13 C ATOM 513 CD1 ILE A 31 8.366 -1.202 -8.536 1.00 1.30 C ATOM 0 H ILE A 31 6.323 1.145 -11.367 1.00 72.35 H new ATOM 0 HA ILE A 31 8.655 1.225 -9.568 1.00 20.24 H new ATOM 0 HB ILE A 31 8.031 -0.595 -11.931 1.00 32.22 H new ATOM 0 HG12 ILE A 31 6.742 -1.133 -9.917 1.00 60.55 H new ATOM 0 HG13 ILE A 31 7.929 -2.375 -10.263 1.00 60.55 H new ATOM 0 HG21 ILE A 31 10.113 -1.766 -11.327 1.00 33.13 H new ATOM 0 HG22 ILE A 31 10.423 -0.082 -11.812 1.00 33.13 H new ATOM 0 HG23 ILE A 31 10.445 -0.529 -10.090 1.00 33.13 H new ATOM 0 HD11 ILE A 31 7.844 -1.887 -7.868 1.00 1.30 H new ATOM 0 HD12 ILE A 31 9.430 -1.440 -8.540 1.00 1.30 H new ATOM 0 HD13 ILE A 31 8.225 -0.178 -8.189 1.00 1.30 H new ATOM 525 N THR A 32 10.210 2.352 -11.196 1.00 51.54 N ATOM 526 CA THR A 32 11.020 3.207 -12.054 1.00 44.44 C ATOM 527 C THR A 32 11.867 2.379 -13.014 1.00 54.13 C ATOM 528 O THR A 32 12.009 1.168 -12.846 1.00 24.20 O ATOM 529 CB THR A 32 11.947 4.118 -11.226 1.00 73.03 C ATOM 530 OG1 THR A 32 12.857 3.323 -10.459 1.00 63.41 O ATOM 531 CG2 THR A 32 11.138 5.011 -10.297 1.00 62.21 C ATOM 0 H THR A 32 10.652 2.101 -10.312 1.00 51.54 H new ATOM 0 HA THR A 32 10.329 3.827 -12.625 1.00 44.44 H new ATOM 0 HB THR A 32 12.509 4.750 -11.914 1.00 73.03 H new ATOM 0 HG1 THR A 32 13.444 3.909 -9.937 1.00 63.41 H new ATOM 0 HG21 THR A 32 11.813 5.645 -9.723 1.00 62.21 H new ATOM 0 HG22 THR A 32 10.467 5.636 -10.886 1.00 62.21 H new ATOM 0 HG23 THR A 32 10.554 4.393 -9.616 1.00 62.21 H new ATOM 539 N LYS A 33 12.427 3.039 -14.022 1.00 3.31 N ATOM 540 CA LYS A 33 13.262 2.365 -15.009 1.00 21.21 C ATOM 541 C LYS A 33 14.472 1.715 -14.345 1.00 42.24 C ATOM 542 O LYS A 33 14.961 0.682 -14.802 1.00 13.24 O ATOM 543 CB LYS A 33 13.725 3.356 -16.079 1.00 12.42 C ATOM 544 CG LYS A 33 12.589 4.136 -16.718 1.00 34.11 C ATOM 545 CD LYS A 33 13.094 5.388 -17.414 1.00 11.50 C ATOM 546 CE LYS A 33 13.671 6.384 -16.420 1.00 4.13 C ATOM 547 NZ LYS A 33 13.419 7.792 -16.834 1.00 72.13 N ATOM 0 H LYS A 33 12.317 4.041 -14.177 1.00 3.31 H new ATOM 0 HA LYS A 33 12.665 1.584 -15.480 1.00 21.21 H new ATOM 0 HB2 LYS A 33 14.430 4.057 -15.632 1.00 12.42 H new ATOM 0 HB3 LYS A 33 14.264 2.814 -16.856 1.00 12.42 H new ATOM 0 HG2 LYS A 33 12.071 3.502 -17.438 1.00 34.11 H new ATOM 0 HG3 LYS A 33 11.861 4.411 -15.955 1.00 34.11 H new ATOM 0 HD2 LYS A 33 13.857 5.117 -18.144 1.00 11.50 H new ATOM 0 HD3 LYS A 33 12.277 5.854 -17.965 1.00 11.50 H new ATOM 0 HE2 LYS A 33 13.233 6.211 -15.437 1.00 4.13 H new ATOM 0 HE3 LYS A 33 14.744 6.221 -16.324 1.00 4.13 H new ATOM 0 HZ1 LYS A 33 13.828 8.439 -16.130 1.00 72.13 H new ATOM 0 HZ2 LYS A 33 13.859 7.965 -17.760 1.00 72.13 H new ATOM 0 HZ3 LYS A 33 12.394 7.956 -16.901 1.00 72.13 H new ATOM 561 N GLU A 34 14.949 2.327 -13.266 1.00 2.20 N ATOM 562 CA GLU A 34 16.102 1.807 -12.540 1.00 71.33 C ATOM 563 C GLU A 34 15.924 0.323 -12.229 1.00 44.31 C ATOM 564 O GLU A 34 16.887 -0.445 -12.243 1.00 31.24 O ATOM 565 CB GLU A 34 16.312 2.590 -11.243 1.00 33.34 C ATOM 566 CG GLU A 34 17.138 1.844 -10.209 1.00 24.14 C ATOM 567 CD GLU A 34 18.046 2.763 -9.414 1.00 35.13 C ATOM 568 OE1 GLU A 34 19.281 2.623 -9.531 1.00 60.32 O ATOM 569 OE2 GLU A 34 17.521 3.621 -8.674 1.00 53.54 O ATOM 0 H GLU A 34 14.555 3.183 -12.875 1.00 2.20 H new ATOM 0 HA GLU A 34 16.982 1.925 -13.173 1.00 71.33 H new ATOM 0 HB2 GLU A 34 16.803 3.535 -11.475 1.00 33.34 H new ATOM 0 HB3 GLU A 34 15.340 2.832 -10.813 1.00 33.34 H new ATOM 0 HG2 GLU A 34 16.470 1.319 -9.526 1.00 24.14 H new ATOM 0 HG3 GLU A 34 17.742 1.087 -10.709 1.00 24.14 H new ATOM 576 N LEU A 35 14.688 -0.072 -11.949 1.00 34.25 N ATOM 577 CA LEU A 35 14.382 -1.463 -11.633 1.00 62.41 C ATOM 578 C LEU A 35 14.329 -2.310 -12.901 1.00 22.13 C ATOM 579 O LEU A 35 14.861 -3.420 -12.941 1.00 5.30 O ATOM 580 CB LEU A 35 13.050 -1.557 -10.887 1.00 70.23 C ATOM 581 CG LEU A 35 13.106 -2.171 -9.488 1.00 71.20 C ATOM 582 CD1 LEU A 35 13.924 -1.295 -8.553 1.00 5.31 C ATOM 583 CD2 LEU A 35 11.702 -2.375 -8.938 1.00 55.44 C ATOM 0 H LEU A 35 13.881 0.551 -11.934 1.00 34.25 H new ATOM 0 HA LEU A 35 15.177 -1.848 -10.994 1.00 62.41 H new ATOM 0 HB2 LEU A 35 12.631 -0.554 -10.805 1.00 70.23 H new ATOM 0 HB3 LEU A 35 12.358 -2.143 -11.492 1.00 70.23 H new ATOM 0 HG LEU A 35 13.592 -3.144 -9.559 1.00 71.20 H new ATOM 0 HD11 LEU A 35 13.953 -1.748 -7.562 1.00 5.31 H new ATOM 0 HD12 LEU A 35 14.939 -1.200 -8.938 1.00 5.31 H new ATOM 0 HD13 LEU A 35 13.467 -0.307 -8.487 1.00 5.31 H new ATOM 0 HD21 LEU A 35 11.762 -2.813 -7.942 1.00 55.44 H new ATOM 0 HD22 LEU A 35 11.190 -1.414 -8.882 1.00 55.44 H new ATOM 0 HD23 LEU A 35 11.147 -3.044 -9.596 1.00 55.44 H new ATOM 595 N TYR A 36 13.686 -1.779 -13.934 1.00 51.22 N ATOM 596 CA TYR A 36 13.563 -2.486 -15.204 1.00 2.44 C ATOM 597 C TYR A 36 14.936 -2.759 -15.810 1.00 3.11 C ATOM 598 O TYR A 36 15.163 -3.808 -16.413 1.00 72.04 O ATOM 599 CB TYR A 36 12.713 -1.674 -16.183 1.00 22.40 C ATOM 600 CG TYR A 36 13.149 -1.815 -17.624 1.00 24.22 C ATOM 601 CD1 TYR A 36 12.976 -3.012 -18.309 1.00 10.32 C ATOM 602 CD2 TYR A 36 13.736 -0.753 -18.300 1.00 12.40 C ATOM 603 CE1 TYR A 36 13.374 -3.145 -19.625 1.00 75.41 C ATOM 604 CE2 TYR A 36 14.135 -0.877 -19.617 1.00 0.34 C ATOM 605 CZ TYR A 36 13.952 -2.075 -20.275 1.00 0.03 C ATOM 606 OH TYR A 36 14.350 -2.203 -21.586 1.00 33.02 O ATOM 0 H TYR A 36 13.241 -0.861 -13.918 1.00 51.22 H new ATOM 0 HA TYR A 36 13.073 -3.441 -15.014 1.00 2.44 H new ATOM 0 HB2 TYR A 36 11.673 -1.987 -16.095 1.00 22.40 H new ATOM 0 HB3 TYR A 36 12.754 -0.622 -15.901 1.00 22.40 H new ATOM 0 HD1 TYR A 36 12.523 -3.852 -17.804 1.00 10.32 H new ATOM 0 HD2 TYR A 36 13.883 0.186 -17.787 1.00 12.40 H new ATOM 0 HE1 TYR A 36 13.233 -4.082 -20.142 1.00 75.41 H new ATOM 0 HE2 TYR A 36 14.588 -0.040 -20.128 1.00 0.34 H new ATOM 0 HH TYR A 36 14.737 -1.357 -21.895 1.00 33.02 H new ATOM 616 N ILE A 37 15.849 -1.808 -15.644 1.00 11.51 N ATOM 617 CA ILE A 37 17.200 -1.945 -16.173 1.00 22.44 C ATOM 618 C ILE A 37 18.067 -2.797 -15.251 1.00 72.33 C ATOM 619 O ILE A 37 18.885 -3.592 -15.713 1.00 1.30 O ATOM 620 CB ILE A 37 17.872 -0.573 -16.366 1.00 53.03 C ATOM 621 CG1 ILE A 37 17.221 0.178 -17.530 1.00 13.14 C ATOM 622 CG2 ILE A 37 19.364 -0.743 -16.607 1.00 42.14 C ATOM 623 CD1 ILE A 37 16.530 1.457 -17.112 1.00 0.42 C ATOM 0 H ILE A 37 15.677 -0.934 -15.147 1.00 11.51 H new ATOM 0 HA ILE A 37 17.111 -2.436 -17.142 1.00 22.44 H new ATOM 0 HB ILE A 37 17.735 0.013 -15.457 1.00 53.03 H new ATOM 0 HG12 ILE A 37 17.984 0.412 -18.273 1.00 13.14 H new ATOM 0 HG13 ILE A 37 16.496 -0.476 -18.014 1.00 13.14 H new ATOM 0 HG21 ILE A 37 19.825 0.236 -16.742 1.00 42.14 H new ATOM 0 HG22 ILE A 37 19.816 -1.242 -15.750 1.00 42.14 H new ATOM 0 HG23 ILE A 37 19.522 -1.344 -17.502 1.00 42.14 H new ATOM 0 HD11 ILE A 37 16.091 1.936 -17.987 1.00 0.42 H new ATOM 0 HD12 ILE A 37 15.744 1.228 -16.392 1.00 0.42 H new ATOM 0 HD13 ILE A 37 17.256 2.130 -16.655 1.00 0.42 H new ATOM 635 N GLU A 38 17.879 -2.627 -13.946 1.00 41.43 N ATOM 636 CA GLU A 38 18.644 -3.381 -12.960 1.00 75.22 C ATOM 637 C GLU A 38 18.273 -4.861 -13.001 1.00 62.00 C ATOM 638 O GLU A 38 19.128 -5.721 -13.221 1.00 15.31 O ATOM 639 CB GLU A 38 18.400 -2.822 -11.557 1.00 4.11 C ATOM 640 CG GLU A 38 19.208 -3.520 -10.475 1.00 53.22 C ATOM 641 CD GLU A 38 18.849 -3.044 -9.081 1.00 33.01 C ATOM 642 OE1 GLU A 38 19.237 -1.912 -8.723 1.00 31.34 O ATOM 643 OE2 GLU A 38 18.180 -3.803 -8.348 1.00 44.32 O ATOM 0 H GLU A 38 17.204 -1.974 -13.547 1.00 41.43 H new ATOM 0 HA GLU A 38 19.702 -3.282 -13.204 1.00 75.22 H new ATOM 0 HB2 GLU A 38 18.642 -1.759 -11.551 1.00 4.11 H new ATOM 0 HB3 GLU A 38 17.340 -2.909 -11.320 1.00 4.11 H new ATOM 0 HG2 GLU A 38 19.044 -4.596 -10.541 1.00 53.22 H new ATOM 0 HG3 GLU A 38 20.270 -3.348 -10.652 1.00 53.22 H new ATOM 650 N LEU A 39 16.995 -5.151 -12.787 1.00 54.21 N ATOM 651 CA LEU A 39 16.510 -6.527 -12.799 1.00 15.44 C ATOM 652 C LEU A 39 16.890 -7.227 -14.099 1.00 74.12 C ATOM 653 O LEU A 39 17.190 -8.421 -14.108 1.00 42.31 O ATOM 654 CB LEU A 39 14.991 -6.554 -12.616 1.00 21.30 C ATOM 655 CG LEU A 39 14.488 -6.537 -11.172 1.00 23.20 C ATOM 656 CD1 LEU A 39 14.759 -7.873 -10.497 1.00 11.33 C ATOM 657 CD2 LEU A 39 15.139 -5.403 -10.394 1.00 51.42 C ATOM 0 H LEU A 39 16.275 -4.452 -12.603 1.00 54.21 H new ATOM 0 HA LEU A 39 16.979 -7.059 -11.972 1.00 15.44 H new ATOM 0 HB2 LEU A 39 14.567 -5.696 -13.137 1.00 21.30 H new ATOM 0 HB3 LEU A 39 14.602 -7.447 -13.104 1.00 21.30 H new ATOM 0 HG LEU A 39 13.411 -6.371 -11.184 1.00 23.20 H new ATOM 0 HD11 LEU A 39 14.394 -7.842 -9.470 1.00 11.33 H new ATOM 0 HD12 LEU A 39 14.246 -8.666 -11.041 1.00 11.33 H new ATOM 0 HD13 LEU A 39 15.831 -8.069 -10.496 1.00 11.33 H new ATOM 0 HD21 LEU A 39 14.769 -5.406 -9.369 1.00 51.42 H new ATOM 0 HD22 LEU A 39 16.221 -5.538 -10.390 1.00 51.42 H new ATOM 0 HD23 LEU A 39 14.894 -4.451 -10.865 1.00 51.42 H new ATOM 669 N SER A 40 16.876 -6.476 -15.196 1.00 31.02 N ATOM 670 CA SER A 40 17.218 -7.025 -16.503 1.00 33.13 C ATOM 671 C SER A 40 18.713 -6.890 -16.775 1.00 32.04 C ATOM 672 O SER A 40 19.152 -5.951 -17.438 1.00 51.13 O ATOM 673 CB SER A 40 16.422 -6.317 -17.601 1.00 10.02 C ATOM 674 OG SER A 40 16.629 -6.935 -18.859 1.00 53.44 O ATOM 0 H SER A 40 16.631 -5.486 -15.205 1.00 31.02 H new ATOM 0 HA SER A 40 16.961 -8.084 -16.503 1.00 33.13 H new ATOM 0 HB2 SER A 40 15.361 -6.334 -17.354 1.00 10.02 H new ATOM 0 HB3 SER A 40 16.720 -5.270 -17.653 1.00 10.02 H new ATOM 0 HG SER A 40 15.811 -7.400 -19.134 1.00 53.44 H new ATOM 680 N SER A 41 19.490 -7.836 -16.256 1.00 51.35 N ATOM 681 CA SER A 41 20.937 -7.821 -16.439 1.00 74.53 C ATOM 682 C SER A 41 21.357 -8.811 -17.522 1.00 21.03 C ATOM 683 O SER A 41 22.136 -9.730 -17.269 1.00 62.31 O ATOM 684 CB SER A 41 21.641 -8.157 -15.124 1.00 25.34 C ATOM 685 OG SER A 41 21.072 -9.305 -14.519 1.00 22.43 O ATOM 0 H SER A 41 19.142 -8.622 -15.706 1.00 51.35 H new ATOM 0 HA SER A 41 21.229 -6.819 -16.754 1.00 74.53 H new ATOM 0 HB2 SER A 41 22.702 -8.328 -15.309 1.00 25.34 H new ATOM 0 HB3 SER A 41 21.569 -7.309 -14.442 1.00 25.34 H new ATOM 0 HG SER A 41 21.087 -10.051 -15.154 1.00 22.43 H new ATOM 691 N ASP A 42 20.836 -8.616 -18.728 1.00 13.43 N ATOM 692 CA ASP A 42 21.157 -9.489 -19.850 1.00 72.33 C ATOM 693 C ASP A 42 21.845 -8.709 -20.966 1.00 74.35 C ATOM 694 O ASP A 42 21.261 -7.796 -21.551 1.00 12.41 O ATOM 695 CB ASP A 42 19.888 -10.156 -20.384 1.00 62.32 C ATOM 696 CG ASP A 42 20.090 -11.629 -20.684 1.00 45.51 C ATOM 697 OD1 ASP A 42 20.967 -11.950 -21.514 1.00 22.55 O ATOM 698 OD2 ASP A 42 19.373 -12.459 -20.089 1.00 12.12 O ATOM 0 H ASP A 42 20.189 -7.860 -18.954 1.00 13.43 H new ATOM 0 HA ASP A 42 21.841 -10.260 -19.495 1.00 72.33 H new ATOM 0 HB2 ASP A 42 19.087 -10.044 -19.653 1.00 62.32 H new ATOM 0 HB3 ASP A 42 19.566 -9.644 -21.291 1.00 62.32 H new ATOM 703 N LEU A 43 23.088 -9.075 -21.257 1.00 4.22 N ATOM 704 CA LEU A 43 23.857 -8.409 -22.303 1.00 1.24 C ATOM 705 C LEU A 43 24.639 -9.422 -23.133 1.00 14.11 C ATOM 706 O LEU A 43 24.073 -10.116 -23.977 1.00 32.41 O ATOM 707 CB LEU A 43 24.816 -7.389 -21.687 1.00 3.33 C ATOM 708 CG LEU A 43 24.899 -6.034 -22.392 1.00 22.42 C ATOM 709 CD1 LEU A 43 25.189 -6.221 -23.873 1.00 42.30 C ATOM 710 CD2 LEU A 43 23.610 -5.250 -22.193 1.00 45.03 C ATOM 0 H LEU A 43 23.585 -9.829 -20.784 1.00 4.22 H new ATOM 0 HA LEU A 43 23.158 -7.891 -22.960 1.00 1.24 H new ATOM 0 HB2 LEU A 43 24.519 -7.220 -20.652 1.00 3.33 H new ATOM 0 HB3 LEU A 43 25.814 -7.826 -21.665 1.00 3.33 H new ATOM 0 HG LEU A 43 25.718 -5.465 -21.951 1.00 22.42 H new ATOM 0 HD11 LEU A 43 25.245 -5.247 -24.359 1.00 42.30 H new ATOM 0 HD12 LEU A 43 26.139 -6.742 -23.995 1.00 42.30 H new ATOM 0 HD13 LEU A 43 24.392 -6.809 -24.328 1.00 42.30 H new ATOM 0 HD21 LEU A 43 23.687 -4.289 -22.701 1.00 45.03 H new ATOM 0 HD22 LEU A 43 22.774 -5.814 -22.607 1.00 45.03 H new ATOM 0 HD23 LEU A 43 23.445 -5.085 -21.128 1.00 45.03 H new TER 722 LEU A 43