USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 472 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 44 THR OG1 : rot -78:sc= 1.74 USER MOD Set 1.2: A 46 ASN :FLIP amide:sc= -0.278 F(o=-0.77,f=1.5) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 168:sc= -0.135 (180deg=-0.276) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0.021) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 103:sc= 0.445 USER MOD Single : A 15 ASN :FLIP amide:sc= 0.133 F(o=-1.1,f=0.13) USER MOD Single : A 16 GLN :FLIP amide:sc= -1.05! C(o=-3!,f=-1.1!) USER MOD Single : A 17 SER OG : rot -4:sc= 0.747 USER MOD Single : A 19 CYS SG : rot 180:sc= -0.372! USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 130:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -117:sc= -0.101 (180deg=-2.24!) USER MOD Single : A 26 SER OG : rot -64:sc= 0.828 USER MOD Single : A 27 SER OG : rot 180:sc= -0.0491 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -155:sc= -0.173 (180deg=-0.421) USER MOD Single : A 43 THR OG1 : rot 50:sc= -0.342 USER MOD Single : A 52 THR OG1 : rot -47:sc= 0.267 USER MOD Single : A 56 LYS NZ :NH3+ -164:sc= -1.71 (180deg=-2.41!) USER MOD Single : A 57 LYS NZ :NH3+ 139:sc= 1.08 (180deg=-0.0519) USER MOD Single : A 59 HIS :FLIP no HE2:sc= -2.35 F(o=-3.3!,f=-2.3) USER MOD Single : A 60 HIS : no HD1:sc= -3.64! C(o=-3.6!,f=-12!) USER MOD Single : A 61 HIS : no HD1:sc= -0.264 X(o=-0.26,f=-0.56) USER MOD Single : A 62 HIS : no HD1:sc= -0.0943 X(o=-0.094,f=-0.25) USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 64 HIS : no HD1:sc= -0.137 K(o=-0.14,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 66.528 -16.566 -21.864 1.00 1.00 N ATOM 2 CA MET A 1 66.612 -15.150 -21.407 1.00 1.00 C ATOM 3 C MET A 1 65.987 -15.028 -20.022 1.00 1.00 C ATOM 4 O MET A 1 65.692 -13.925 -19.559 1.00 1.00 O ATOM 5 CB MET A 1 65.866 -14.253 -22.398 1.00 1.00 C ATOM 6 CG MET A 1 66.735 -13.041 -22.742 1.00 1.00 C ATOM 7 SD MET A 1 67.131 -12.134 -21.227 1.00 1.00 S ATOM 8 CE MET A 1 65.670 -11.065 -21.213 1.00 1.00 C ATOM 0 H1 MET A 1 66.763 -16.619 -22.876 1.00 1.00 H new ATOM 0 H2 MET A 1 67.200 -17.146 -21.322 1.00 1.00 H new ATOM 0 H3 MET A 1 65.563 -16.923 -21.714 1.00 1.00 H new ATOM 0 HA MET A 1 67.656 -14.839 -21.357 1.00 1.00 H new ATOM 0 HB2 MET A 1 65.628 -14.812 -23.303 1.00 1.00 H new ATOM 0 HB3 MET A 1 64.920 -13.925 -21.967 1.00 1.00 H new ATOM 0 HG2 MET A 1 67.652 -13.365 -23.235 1.00 1.00 H new ATOM 0 HG3 MET A 1 66.210 -12.390 -23.442 1.00 1.00 H new ATOM 0 HE1 MET A 1 65.708 -10.408 -20.344 1.00 1.00 H new ATOM 0 HE2 MET A 1 65.650 -10.464 -22.122 1.00 1.00 H new ATOM 0 HE3 MET A 1 64.771 -11.679 -21.164 1.00 1.00 H new ATOM 20 N GLU A 2 65.787 -16.166 -19.365 1.00 1.00 N ATOM 21 CA GLU A 2 65.196 -16.173 -18.032 1.00 1.00 C ATOM 22 C GLU A 2 63.899 -15.371 -18.017 1.00 1.00 C ATOM 23 O GLU A 2 63.824 -14.304 -17.409 1.00 1.00 O ATOM 24 CB GLU A 2 66.178 -15.577 -17.021 1.00 1.00 C ATOM 25 CG GLU A 2 67.147 -16.663 -16.548 1.00 1.00 C ATOM 26 CD GLU A 2 68.169 -16.067 -15.587 1.00 1.00 C ATOM 27 OE1 GLU A 2 69.166 -15.548 -16.061 1.00 1.00 O ATOM 28 OE2 GLU A 2 67.941 -16.139 -14.390 1.00 1.00 O ATOM 0 H GLU A 2 66.023 -17.088 -19.730 1.00 1.00 H new ATOM 0 HA GLU A 2 64.976 -17.205 -17.759 1.00 1.00 H new ATOM 0 HB2 GLU A 2 66.731 -14.755 -17.476 1.00 1.00 H new ATOM 0 HB3 GLU A 2 65.635 -15.164 -16.171 1.00 1.00 H new ATOM 0 HG2 GLU A 2 66.596 -17.464 -16.055 1.00 1.00 H new ATOM 0 HG3 GLU A 2 67.656 -17.106 -17.404 1.00 1.00 H new ATOM 35 N GLU A 3 62.879 -15.894 -18.690 1.00 1.00 N ATOM 36 CA GLU A 3 61.588 -15.218 -18.746 1.00 1.00 C ATOM 37 C GLU A 3 60.889 -15.282 -17.392 1.00 1.00 C ATOM 38 O GLU A 3 59.861 -14.638 -17.182 1.00 1.00 O ATOM 39 CB GLU A 3 60.703 -15.868 -19.811 1.00 1.00 C ATOM 40 CG GLU A 3 60.671 -17.383 -19.592 1.00 1.00 C ATOM 41 CD GLU A 3 61.599 -18.072 -20.587 1.00 1.00 C ATOM 42 OE1 GLU A 3 62.611 -17.484 -20.929 1.00 1.00 O ATOM 43 OE2 GLU A 3 61.284 -19.179 -20.991 1.00 1.00 O ATOM 0 H GLU A 3 62.920 -16.776 -19.200 1.00 1.00 H new ATOM 0 HA GLU A 3 61.758 -14.173 -19.004 1.00 1.00 H new ATOM 0 HB2 GLU A 3 59.693 -15.461 -19.758 1.00 1.00 H new ATOM 0 HB3 GLU A 3 61.087 -15.642 -20.806 1.00 1.00 H new ATOM 0 HG2 GLU A 3 60.978 -17.618 -18.573 1.00 1.00 H new ATOM 0 HG3 GLU A 3 59.654 -17.755 -19.713 1.00 1.00 H new ATOM 50 N GLY A 4 61.453 -16.064 -16.477 1.00 1.00 N ATOM 51 CA GLY A 4 60.875 -16.205 -15.146 1.00 1.00 C ATOM 52 C GLY A 4 59.843 -17.327 -15.117 1.00 1.00 C ATOM 53 O GLY A 4 60.153 -18.459 -14.746 1.00 1.00 O ATOM 0 H GLY A 4 62.303 -16.606 -16.631 1.00 1.00 H new ATOM 0 HA2 GLY A 4 61.664 -16.412 -14.423 1.00 1.00 H new ATOM 0 HA3 GLY A 4 60.407 -15.267 -14.847 1.00 1.00 H new ATOM 57 N GLY A 5 58.614 -17.005 -15.509 1.00 1.00 N ATOM 58 CA GLY A 5 57.544 -17.994 -15.524 1.00 1.00 C ATOM 59 C GLY A 5 57.434 -18.699 -14.176 1.00 1.00 C ATOM 60 O GLY A 5 56.791 -19.741 -14.061 1.00 1.00 O ATOM 0 H GLY A 5 58.336 -16.073 -15.818 1.00 1.00 H new ATOM 0 HA2 GLY A 5 56.598 -17.508 -15.763 1.00 1.00 H new ATOM 0 HA3 GLY A 5 57.733 -18.727 -16.308 1.00 1.00 H new ATOM 64 N ASP A 6 58.068 -18.122 -13.160 1.00 1.00 N ATOM 65 CA ASP A 6 58.035 -18.704 -11.823 1.00 1.00 C ATOM 66 C ASP A 6 56.814 -18.212 -11.053 1.00 1.00 C ATOM 67 O ASP A 6 56.723 -18.386 -9.839 1.00 1.00 O ATOM 68 CB ASP A 6 59.307 -18.331 -11.059 1.00 1.00 C ATOM 69 CG ASP A 6 59.574 -16.836 -11.191 1.00 1.00 C ATOM 70 OD1 ASP A 6 58.630 -16.106 -11.443 1.00 1.00 O ATOM 71 OD2 ASP A 6 60.718 -16.443 -11.035 1.00 1.00 O ATOM 0 H ASP A 6 58.607 -17.259 -13.235 1.00 1.00 H new ATOM 0 HA ASP A 6 57.975 -19.788 -11.921 1.00 1.00 H new ATOM 0 HB2 ASP A 6 59.201 -18.599 -10.008 1.00 1.00 H new ATOM 0 HB3 ASP A 6 60.154 -18.896 -11.448 1.00 1.00 H new ATOM 76 N PHE A 7 55.879 -17.596 -11.770 1.00 1.00 N ATOM 77 CA PHE A 7 54.667 -17.081 -11.143 1.00 1.00 C ATOM 78 C PHE A 7 55.015 -16.163 -9.977 1.00 1.00 C ATOM 79 O PHE A 7 54.382 -16.215 -8.921 1.00 1.00 O ATOM 80 CB PHE A 7 53.805 -18.242 -10.641 1.00 1.00 C ATOM 81 CG PHE A 7 53.315 -19.050 -11.818 1.00 1.00 C ATOM 82 CD1 PHE A 7 54.098 -20.095 -12.325 1.00 1.00 C ATOM 83 CD2 PHE A 7 52.078 -18.756 -12.404 1.00 1.00 C ATOM 84 CE1 PHE A 7 53.643 -20.846 -13.415 1.00 1.00 C ATOM 85 CE2 PHE A 7 51.624 -19.505 -13.496 1.00 1.00 C ATOM 86 CZ PHE A 7 52.407 -20.550 -14.001 1.00 1.00 C ATOM 0 H PHE A 7 55.936 -17.442 -12.777 1.00 1.00 H new ATOM 0 HA PHE A 7 54.111 -16.510 -11.886 1.00 1.00 H new ATOM 0 HB2 PHE A 7 54.384 -18.874 -9.968 1.00 1.00 H new ATOM 0 HB3 PHE A 7 52.958 -17.860 -10.070 1.00 1.00 H new ATOM 0 HD1 PHE A 7 55.053 -20.321 -11.875 1.00 1.00 H new ATOM 0 HD2 PHE A 7 51.474 -17.951 -12.013 1.00 1.00 H new ATOM 0 HE1 PHE A 7 54.246 -21.654 -13.804 1.00 1.00 H new ATOM 0 HE2 PHE A 7 50.670 -19.277 -13.949 1.00 1.00 H new ATOM 0 HZ PHE A 7 52.057 -21.128 -14.843 1.00 1.00 H new ATOM 96 N ASP A 8 56.025 -15.320 -10.174 1.00 1.00 N ATOM 97 CA ASP A 8 56.449 -14.393 -9.130 1.00 1.00 C ATOM 98 C ASP A 8 57.137 -13.178 -9.742 1.00 1.00 C ATOM 99 O ASP A 8 58.210 -12.771 -9.297 1.00 1.00 O ATOM 100 CB ASP A 8 57.407 -15.095 -8.168 1.00 1.00 C ATOM 101 CG ASP A 8 57.308 -14.466 -6.782 1.00 1.00 C ATOM 102 OD1 ASP A 8 56.197 -14.311 -6.301 1.00 1.00 O ATOM 103 OD2 ASP A 8 58.344 -14.147 -6.222 1.00 1.00 O ATOM 0 H ASP A 8 56.561 -15.260 -11.040 1.00 1.00 H new ATOM 0 HA ASP A 8 55.567 -14.060 -8.584 1.00 1.00 H new ATOM 0 HB2 ASP A 8 57.167 -16.157 -8.113 1.00 1.00 H new ATOM 0 HB3 ASP A 8 58.429 -15.018 -8.539 1.00 1.00 H new ATOM 108 N ASN A 9 56.512 -12.601 -10.764 1.00 1.00 N ATOM 109 CA ASN A 9 57.074 -11.431 -11.428 1.00 1.00 C ATOM 110 C ASN A 9 55.983 -10.408 -11.727 1.00 1.00 C ATOM 111 O ASN A 9 56.269 -9.241 -11.993 1.00 1.00 O ATOM 112 CB ASN A 9 57.757 -11.849 -12.732 1.00 1.00 C ATOM 113 CG ASN A 9 59.266 -11.675 -12.610 1.00 1.00 C ATOM 114 OD1 ASN A 9 59.910 -12.371 -11.824 1.00 1.00 O ATOM 115 ND2 ASN A 9 59.873 -10.783 -13.344 1.00 1.00 N ATOM 0 H ASN A 9 55.623 -12.922 -11.148 1.00 1.00 H new ATOM 0 HA ASN A 9 57.808 -10.977 -10.763 1.00 1.00 H new ATOM 0 HB2 ASN A 9 57.520 -12.888 -12.959 1.00 1.00 H new ATOM 0 HB3 ASN A 9 57.379 -11.248 -13.559 1.00 1.00 H new ATOM 0 HD21 ASN A 9 60.883 -10.661 -13.267 1.00 1.00 H new ATOM 0 HD22 ASN A 9 59.338 -10.208 -13.994 1.00 1.00 H new ATOM 122 N TYR A 10 54.732 -10.855 -11.682 1.00 1.00 N ATOM 123 CA TYR A 10 53.605 -9.970 -11.950 1.00 1.00 C ATOM 124 C TYR A 10 52.348 -10.474 -11.248 1.00 1.00 C ATOM 125 O TYR A 10 51.249 -9.977 -11.491 1.00 1.00 O ATOM 126 CB TYR A 10 53.352 -9.888 -13.457 1.00 1.00 C ATOM 127 CG TYR A 10 52.897 -8.493 -13.816 1.00 1.00 C ATOM 128 CD1 TYR A 10 53.842 -7.509 -14.133 1.00 1.00 C ATOM 129 CD2 TYR A 10 51.532 -8.185 -13.833 1.00 1.00 C ATOM 130 CE1 TYR A 10 53.420 -6.216 -14.466 1.00 1.00 C ATOM 131 CE2 TYR A 10 51.110 -6.893 -14.166 1.00 1.00 C ATOM 132 CZ TYR A 10 52.054 -5.908 -14.483 1.00 1.00 C ATOM 133 OH TYR A 10 51.639 -4.634 -14.810 1.00 1.00 O ATOM 0 H TYR A 10 54.475 -11.818 -11.464 1.00 1.00 H new ATOM 0 HA TYR A 10 53.848 -8.978 -11.568 1.00 1.00 H new ATOM 0 HB2 TYR A 10 54.262 -10.137 -14.003 1.00 1.00 H new ATOM 0 HB3 TYR A 10 52.595 -10.616 -13.750 1.00 1.00 H new ATOM 0 HD1 TYR A 10 54.895 -7.747 -14.121 1.00 1.00 H new ATOM 0 HD2 TYR A 10 50.804 -8.945 -13.589 1.00 1.00 H new ATOM 0 HE1 TYR A 10 54.148 -5.456 -14.710 1.00 1.00 H new ATOM 0 HE2 TYR A 10 50.057 -6.655 -14.179 1.00 1.00 H new ATOM 0 HH TYR A 10 50.661 -4.590 -14.775 1.00 1.00 H new ATOM 143 N TYR A 11 52.520 -11.464 -10.377 1.00 1.00 N ATOM 144 CA TYR A 11 51.391 -12.028 -9.646 1.00 1.00 C ATOM 145 C TYR A 11 51.226 -11.333 -8.298 1.00 1.00 C ATOM 146 O TYR A 11 51.566 -11.891 -7.255 1.00 1.00 O ATOM 147 CB TYR A 11 51.608 -13.526 -9.427 1.00 1.00 C ATOM 148 CG TYR A 11 51.441 -14.256 -10.737 1.00 1.00 C ATOM 149 CD1 TYR A 11 52.438 -14.173 -11.717 1.00 1.00 C ATOM 150 CD2 TYR A 11 50.288 -15.016 -10.974 1.00 1.00 C ATOM 151 CE1 TYR A 11 52.282 -14.849 -12.933 1.00 1.00 C ATOM 152 CE2 TYR A 11 50.134 -15.692 -12.190 1.00 1.00 C ATOM 153 CZ TYR A 11 51.131 -15.609 -13.170 1.00 1.00 C ATOM 154 OH TYR A 11 50.978 -16.276 -14.368 1.00 1.00 O ATOM 0 H TYR A 11 53.422 -11.889 -10.162 1.00 1.00 H new ATOM 0 HA TYR A 11 50.486 -11.874 -10.234 1.00 1.00 H new ATOM 0 HB2 TYR A 11 52.605 -13.705 -9.024 1.00 1.00 H new ATOM 0 HB3 TYR A 11 50.895 -13.904 -8.694 1.00 1.00 H new ATOM 0 HD1 TYR A 11 53.327 -13.588 -11.535 1.00 1.00 H new ATOM 0 HD2 TYR A 11 49.519 -15.080 -10.219 1.00 1.00 H new ATOM 0 HE1 TYR A 11 53.051 -14.784 -13.689 1.00 1.00 H new ATOM 0 HE2 TYR A 11 49.245 -16.278 -12.373 1.00 1.00 H new ATOM 0 HH TYR A 11 51.160 -17.230 -14.237 1.00 1.00 H new ATOM 164 N GLY A 12 50.702 -10.112 -8.327 1.00 1.00 N ATOM 165 CA GLY A 12 50.496 -9.350 -7.100 1.00 1.00 C ATOM 166 C GLY A 12 51.723 -9.428 -6.199 1.00 1.00 C ATOM 167 O GLY A 12 51.631 -9.847 -5.045 1.00 1.00 O ATOM 0 H GLY A 12 50.414 -9.632 -9.180 1.00 1.00 H new ATOM 0 HA2 GLY A 12 50.285 -8.309 -7.345 1.00 1.00 H new ATOM 0 HA3 GLY A 12 49.625 -9.735 -6.570 1.00 1.00 H new ATOM 171 N ALA A 13 52.870 -9.022 -6.732 1.00 1.00 N ATOM 172 CA ALA A 13 54.110 -9.050 -5.965 1.00 1.00 C ATOM 173 C ALA A 13 55.228 -8.348 -6.729 1.00 1.00 C ATOM 174 O ALA A 13 55.883 -7.448 -6.201 1.00 1.00 O ATOM 175 CB ALA A 13 54.515 -10.497 -5.679 1.00 1.00 C ATOM 0 H ALA A 13 52.967 -8.672 -7.685 1.00 1.00 H new ATOM 0 HA ALA A 13 53.945 -8.527 -5.023 1.00 1.00 H new ATOM 0 HB1 ALA A 13 55.442 -10.509 -5.106 1.00 1.00 H new ATOM 0 HB2 ALA A 13 53.728 -10.989 -5.107 1.00 1.00 H new ATOM 0 HB3 ALA A 13 54.664 -11.026 -6.620 1.00 1.00 H new ATOM 181 N ASP A 14 55.442 -8.766 -7.972 1.00 1.00 N ATOM 182 CA ASP A 14 56.485 -8.169 -8.799 1.00 1.00 C ATOM 183 C ASP A 14 57.792 -8.063 -8.020 1.00 1.00 C ATOM 184 O ASP A 14 58.699 -7.328 -8.408 1.00 1.00 O ATOM 185 CB ASP A 14 56.050 -6.778 -9.263 1.00 1.00 C ATOM 186 CG ASP A 14 56.352 -5.749 -8.178 1.00 1.00 C ATOM 187 OD1 ASP A 14 57.481 -5.291 -8.120 1.00 1.00 O ATOM 188 OD2 ASP A 14 55.447 -5.434 -7.422 1.00 1.00 O ATOM 0 H ASP A 14 54.912 -9.510 -8.426 1.00 1.00 H new ATOM 0 HA ASP A 14 56.645 -8.808 -9.667 1.00 1.00 H new ATOM 0 HB2 ASP A 14 56.571 -6.513 -10.183 1.00 1.00 H new ATOM 0 HB3 ASP A 14 54.984 -6.778 -9.489 1.00 1.00 H new ATOM 193 N ASN A 15 57.880 -8.803 -6.920 1.00 1.00 N ATOM 194 CA ASN A 15 59.081 -8.784 -6.093 1.00 1.00 C ATOM 195 C ASN A 15 59.516 -7.350 -5.812 1.00 1.00 C ATOM 196 O ASN A 15 60.193 -6.724 -6.628 1.00 1.00 O ATOM 197 CB ASN A 15 60.214 -9.533 -6.800 1.00 1.00 C ATOM 198 CG ASN A 15 59.691 -10.845 -7.374 1.00 1.00 C ATOM 199 OD1 ASN A 15 59.094 -11.699 -6.588 1.00 1.00 O flip ATOM 200 ND2 ASN A 15 59.831 -11.099 -8.570 1.00 1.00 N flip ATOM 0 H ASN A 15 57.140 -9.419 -6.582 1.00 1.00 H new ATOM 0 HA ASN A 15 58.855 -9.275 -5.147 1.00 1.00 H new ATOM 0 HB2 ASN A 15 60.627 -8.916 -7.598 1.00 1.00 H new ATOM 0 HB3 ASN A 15 61.024 -9.731 -6.098 1.00 1.00 H new ATOM 0 HD21 ASN A 15 60.298 -10.430 -9.182 1.00 1.00 H new ATOM 0 HD22 ASN A 15 59.480 -11.979 -8.949 1.00 1.00 H new ATOM 207 N GLN A 16 59.122 -6.834 -4.651 1.00 1.00 N ATOM 208 CA GLN A 16 59.478 -5.471 -4.273 1.00 1.00 C ATOM 209 C GLN A 16 60.992 -5.285 -4.301 1.00 1.00 C ATOM 210 O GLN A 16 61.503 -4.382 -4.964 1.00 1.00 O ATOM 211 CB GLN A 16 58.951 -5.166 -2.870 1.00 1.00 C ATOM 212 CG GLN A 16 57.534 -5.721 -2.723 1.00 1.00 C ATOM 213 CD GLN A 16 57.572 -7.067 -2.006 1.00 1.00 C ATOM 214 OE1 GLN A 16 57.219 -8.148 -2.646 1.00 1.00 O flip ATOM 215 NE2 GLN A 16 57.934 -7.134 -0.831 1.00 1.00 N flip ATOM 0 H GLN A 16 58.561 -7.334 -3.962 1.00 1.00 H new ATOM 0 HA GLN A 16 59.026 -4.785 -4.989 1.00 1.00 H new ATOM 0 HB2 GLN A 16 59.606 -5.610 -2.120 1.00 1.00 H new ATOM 0 HB3 GLN A 16 58.951 -4.090 -2.696 1.00 1.00 H new ATOM 0 HG2 GLN A 16 56.916 -5.019 -2.163 1.00 1.00 H new ATOM 0 HG3 GLN A 16 57.076 -5.836 -3.705 1.00 1.00 H new ATOM 0 HE21 GLN A 16 58.209 -6.287 -0.333 1.00 1.00 H new ATOM 0 HE22 GLN A 16 57.958 -8.036 -0.356 1.00 1.00 H new ATOM 224 N SER A 17 61.703 -6.144 -3.579 1.00 1.00 N ATOM 225 CA SER A 17 63.157 -6.065 -3.529 1.00 1.00 C ATOM 226 C SER A 17 63.738 -7.299 -2.848 1.00 1.00 C ATOM 227 O SER A 17 64.829 -7.251 -2.280 1.00 1.00 O ATOM 228 CB SER A 17 63.586 -4.811 -2.767 1.00 1.00 C ATOM 229 OG SER A 17 63.268 -3.660 -3.539 1.00 1.00 O ATOM 0 H SER A 17 61.299 -6.898 -3.024 1.00 1.00 H new ATOM 0 HA SER A 17 63.534 -6.016 -4.551 1.00 1.00 H new ATOM 0 HB2 SER A 17 63.080 -4.767 -1.802 1.00 1.00 H new ATOM 0 HB3 SER A 17 64.657 -4.843 -2.565 1.00 1.00 H new ATOM 0 HG SER A 17 62.909 -3.938 -4.408 1.00 1.00 H new ATOM 235 N GLU A 18 63.003 -8.405 -2.909 1.00 1.00 N ATOM 236 CA GLU A 18 63.455 -9.647 -2.293 1.00 1.00 C ATOM 237 C GLU A 18 62.756 -10.845 -2.927 1.00 1.00 C ATOM 238 O GLU A 18 61.530 -10.944 -2.903 1.00 1.00 O ATOM 239 CB GLU A 18 63.168 -9.621 -0.792 1.00 1.00 C ATOM 240 CG GLU A 18 64.486 -9.670 -0.018 1.00 1.00 C ATOM 241 CD GLU A 18 64.219 -9.549 1.479 1.00 1.00 C ATOM 242 OE1 GLU A 18 63.064 -9.398 1.844 1.00 1.00 O ATOM 243 OE2 GLU A 18 65.171 -9.609 2.238 1.00 1.00 O ATOM 0 H GLU A 18 62.098 -8.467 -3.375 1.00 1.00 H new ATOM 0 HA GLU A 18 64.529 -9.740 -2.455 1.00 1.00 H new ATOM 0 HB2 GLU A 18 62.615 -8.718 -0.533 1.00 1.00 H new ATOM 0 HB3 GLU A 18 62.541 -10.469 -0.516 1.00 1.00 H new ATOM 0 HG2 GLU A 18 65.006 -10.605 -0.228 1.00 1.00 H new ATOM 0 HG3 GLU A 18 65.139 -8.861 -0.345 1.00 1.00 H new ATOM 250 N CYS A 19 63.546 -11.752 -3.492 1.00 1.00 N ATOM 251 CA CYS A 19 62.992 -12.943 -4.130 1.00 1.00 C ATOM 252 C CYS A 19 64.087 -13.975 -4.376 1.00 1.00 C ATOM 253 O CYS A 19 63.934 -15.149 -4.042 1.00 1.00 O ATOM 254 CB CYS A 19 62.335 -12.566 -5.458 1.00 1.00 C ATOM 255 SG CYS A 19 63.543 -11.728 -6.514 1.00 1.00 S ATOM 0 H CYS A 19 64.564 -11.687 -3.522 1.00 1.00 H new ATOM 0 HA CYS A 19 62.244 -13.375 -3.465 1.00 1.00 H new ATOM 0 HB2 CYS A 19 61.959 -13.460 -5.956 1.00 1.00 H new ATOM 0 HB3 CYS A 19 61.479 -11.916 -5.280 1.00 1.00 H new ATOM 0 HG CYS A 19 62.985 -11.410 -7.644 1.00 1.00 H new ATOM 261 N GLU A 20 65.192 -13.528 -4.964 1.00 1.00 N ATOM 262 CA GLU A 20 66.308 -14.423 -5.251 1.00 1.00 C ATOM 263 C GLU A 20 67.156 -14.638 -4.001 1.00 1.00 C ATOM 264 O GLU A 20 68.259 -15.179 -4.074 1.00 1.00 O ATOM 265 CB GLU A 20 67.176 -13.834 -6.365 1.00 1.00 C ATOM 266 CG GLU A 20 66.509 -14.090 -7.718 1.00 1.00 C ATOM 267 CD GLU A 20 67.081 -15.355 -8.350 1.00 1.00 C ATOM 268 OE1 GLU A 20 66.987 -16.399 -7.727 1.00 1.00 O ATOM 269 OE2 GLU A 20 67.605 -15.260 -9.448 1.00 1.00 O ATOM 0 H GLU A 20 65.339 -12.560 -5.249 1.00 1.00 H new ATOM 0 HA GLU A 20 65.907 -15.384 -5.574 1.00 1.00 H new ATOM 0 HB2 GLU A 20 67.309 -12.763 -6.210 1.00 1.00 H new ATOM 0 HB3 GLU A 20 68.168 -14.285 -6.345 1.00 1.00 H new ATOM 0 HG2 GLU A 20 65.432 -14.194 -7.588 1.00 1.00 H new ATOM 0 HG3 GLU A 20 66.670 -13.238 -8.379 1.00 1.00 H new ATOM 276 N TYR A 21 66.632 -14.212 -2.856 1.00 1.00 N ATOM 277 CA TYR A 21 67.350 -14.364 -1.596 1.00 1.00 C ATOM 278 C TYR A 21 66.380 -14.677 -0.460 1.00 1.00 C ATOM 279 O TYR A 21 66.764 -14.695 0.709 1.00 1.00 O ATOM 280 CB TYR A 21 68.121 -13.082 -1.274 1.00 1.00 C ATOM 281 CG TYR A 21 69.603 -13.348 -1.376 1.00 1.00 C ATOM 282 CD1 TYR A 21 70.247 -14.105 -0.390 1.00 1.00 C ATOM 283 CD2 TYR A 21 70.333 -12.839 -2.457 1.00 1.00 C ATOM 284 CE1 TYR A 21 71.623 -14.353 -0.485 1.00 1.00 C ATOM 285 CE2 TYR A 21 71.708 -13.086 -2.551 1.00 1.00 C ATOM 286 CZ TYR A 21 72.352 -13.844 -1.565 1.00 1.00 C ATOM 287 OH TYR A 21 73.708 -14.087 -1.659 1.00 1.00 O ATOM 0 H TYR A 21 65.720 -13.762 -2.775 1.00 1.00 H new ATOM 0 HA TYR A 21 68.051 -15.192 -1.698 1.00 1.00 H new ATOM 0 HB2 TYR A 21 67.834 -12.289 -1.965 1.00 1.00 H new ATOM 0 HB3 TYR A 21 67.871 -12.736 -0.271 1.00 1.00 H new ATOM 0 HD1 TYR A 21 69.684 -14.498 0.444 1.00 1.00 H new ATOM 0 HD2 TYR A 21 69.836 -12.256 -3.218 1.00 1.00 H new ATOM 0 HE1 TYR A 21 72.120 -14.937 0.275 1.00 1.00 H new ATOM 0 HE2 TYR A 21 72.272 -12.692 -3.384 1.00 1.00 H new ATOM 0 HH TYR A 21 74.061 -13.663 -2.469 1.00 1.00 H new ATOM 297 N THR A 22 65.123 -14.923 -0.814 1.00 1.00 N ATOM 298 CA THR A 22 64.106 -15.235 0.184 1.00 1.00 C ATOM 299 C THR A 22 63.203 -16.361 -0.310 1.00 1.00 C ATOM 300 O THR A 22 62.145 -16.619 0.265 1.00 1.00 O ATOM 301 CB THR A 22 63.262 -13.992 0.477 1.00 1.00 C ATOM 302 OG1 THR A 22 63.536 -12.995 -0.498 1.00 1.00 O ATOM 303 CG2 THR A 22 63.606 -13.457 1.867 1.00 1.00 C ATOM 0 H THR A 22 64.786 -14.913 -1.777 1.00 1.00 H new ATOM 0 HA THR A 22 64.605 -15.557 1.098 1.00 1.00 H new ATOM 0 HB THR A 22 62.204 -14.253 0.442 1.00 1.00 H new ATOM 0 HG1 THR A 22 62.693 -12.658 -0.867 1.00 1.00 H new ATOM 0 HG21 THR A 22 63.005 -12.572 2.075 1.00 1.00 H new ATOM 0 HG22 THR A 22 63.396 -14.223 2.614 1.00 1.00 H new ATOM 0 HG23 THR A 22 64.663 -13.195 1.904 1.00 1.00 H new ATOM 311 N ASP A 23 63.628 -17.028 -1.377 1.00 1.00 N ATOM 312 CA ASP A 23 62.851 -18.124 -1.941 1.00 1.00 C ATOM 313 C ASP A 23 63.331 -19.463 -1.390 1.00 1.00 C ATOM 314 O ASP A 23 62.530 -20.363 -1.139 1.00 1.00 O ATOM 315 CB ASP A 23 62.976 -18.125 -3.466 1.00 1.00 C ATOM 316 CG ASP A 23 62.701 -19.521 -4.012 1.00 1.00 C ATOM 317 OD1 ASP A 23 61.539 -19.851 -4.183 1.00 1.00 O ATOM 318 OD2 ASP A 23 63.657 -20.242 -4.250 1.00 1.00 O ATOM 0 H ASP A 23 64.501 -16.830 -1.866 1.00 1.00 H new ATOM 0 HA ASP A 23 61.807 -17.982 -1.662 1.00 1.00 H new ATOM 0 HB2 ASP A 23 62.273 -17.412 -3.897 1.00 1.00 H new ATOM 0 HB3 ASP A 23 63.976 -17.802 -3.757 1.00 1.00 H new ATOM 323 N TRP A 24 64.642 -19.587 -1.203 1.00 1.00 N ATOM 324 CA TRP A 24 65.210 -20.825 -0.682 1.00 1.00 C ATOM 325 C TRP A 24 64.442 -21.284 0.554 1.00 1.00 C ATOM 326 O TRP A 24 64.575 -22.429 0.988 1.00 1.00 O ATOM 327 CB TRP A 24 66.686 -20.619 -0.331 1.00 1.00 C ATOM 328 CG TRP A 24 66.798 -19.969 1.011 1.00 1.00 C ATOM 329 CD1 TRP A 24 66.864 -18.636 1.225 1.00 1.00 C ATOM 330 CD2 TRP A 24 66.859 -20.598 2.324 1.00 1.00 C ATOM 331 NE1 TRP A 24 66.960 -18.405 2.585 1.00 1.00 N ATOM 332 CE2 TRP A 24 66.961 -19.584 3.305 1.00 1.00 C ATOM 333 CE3 TRP A 24 66.836 -21.937 2.755 1.00 1.00 C ATOM 334 CZ2 TRP A 24 67.037 -19.886 4.665 1.00 1.00 C ATOM 335 CZ3 TRP A 24 66.912 -22.246 4.123 1.00 1.00 C ATOM 336 CH2 TRP A 24 67.013 -21.222 5.076 1.00 1.00 C ATOM 0 H TRP A 24 65.323 -18.855 -1.402 1.00 1.00 H new ATOM 0 HA TRP A 24 65.130 -21.594 -1.450 1.00 1.00 H new ATOM 0 HB2 TRP A 24 67.206 -21.577 -0.326 1.00 1.00 H new ATOM 0 HB3 TRP A 24 67.167 -19.999 -1.088 1.00 1.00 H new ATOM 0 HD1 TRP A 24 66.845 -17.875 0.459 1.00 1.00 H new ATOM 0 HE1 TRP A 24 67.022 -17.478 3.005 1.00 1.00 H new ATOM 0 HE3 TRP A 24 66.759 -22.733 2.029 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 67.114 -19.094 5.395 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 66.893 -23.277 4.443 1.00 1.00 H new ATOM 0 HH2 TRP A 24 67.072 -21.465 6.127 1.00 1.00 H new ATOM 347 N LYS A 25 63.636 -20.384 1.112 1.00 1.00 N ATOM 348 CA LYS A 25 62.842 -20.705 2.296 1.00 1.00 C ATOM 349 C LYS A 25 61.395 -20.259 2.103 1.00 1.00 C ATOM 350 O LYS A 25 60.549 -20.472 2.972 1.00 1.00 O ATOM 351 CB LYS A 25 63.433 -20.048 3.562 1.00 1.00 C ATOM 352 CG LYS A 25 64.013 -18.647 3.268 1.00 1.00 C ATOM 353 CD LYS A 25 62.911 -17.580 3.291 1.00 1.00 C ATOM 354 CE LYS A 25 63.034 -16.751 4.572 1.00 1.00 C ATOM 355 NZ LYS A 25 64.234 -15.872 4.480 1.00 1.00 N ATOM 0 H LYS A 25 63.515 -19.432 0.766 1.00 1.00 H new ATOM 0 HA LYS A 25 62.867 -21.786 2.431 1.00 1.00 H new ATOM 0 HB2 LYS A 25 62.658 -19.967 4.324 1.00 1.00 H new ATOM 0 HB3 LYS A 25 64.216 -20.687 3.970 1.00 1.00 H new ATOM 0 HG2 LYS A 25 64.776 -18.403 4.007 1.00 1.00 H new ATOM 0 HG3 LYS A 25 64.502 -18.649 2.294 1.00 1.00 H new ATOM 0 HD2 LYS A 25 62.996 -16.934 2.417 1.00 1.00 H new ATOM 0 HD3 LYS A 25 61.930 -18.053 3.243 1.00 1.00 H new ATOM 0 HE2 LYS A 25 62.138 -16.147 4.715 1.00 1.00 H new ATOM 0 HE3 LYS A 25 63.117 -17.409 5.437 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 64.913 -16.133 5.223 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 64.679 -15.989 3.547 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 63.948 -14.880 4.605 1.00 1.00 H new ATOM 369 N SER A 26 61.119 -19.642 0.958 1.00 1.00 N ATOM 370 CA SER A 26 59.771 -19.172 0.658 1.00 1.00 C ATOM 371 C SER A 26 59.270 -18.227 1.746 1.00 1.00 C ATOM 372 O SER A 26 58.958 -18.655 2.858 1.00 1.00 O ATOM 373 CB SER A 26 58.821 -20.362 0.533 1.00 1.00 C ATOM 374 OG SER A 26 57.677 -20.135 1.345 1.00 1.00 O ATOM 0 H SER A 26 61.806 -19.457 0.227 1.00 1.00 H new ATOM 0 HA SER A 26 59.800 -18.628 -0.286 1.00 1.00 H new ATOM 0 HB2 SER A 26 58.523 -20.497 -0.507 1.00 1.00 H new ATOM 0 HB3 SER A 26 59.324 -21.278 0.841 1.00 1.00 H new ATOM 0 HG SER A 26 57.946 -20.101 2.287 1.00 1.00 H new ATOM 380 N SER A 27 59.194 -16.941 1.416 1.00 1.00 N ATOM 381 CA SER A 27 58.727 -15.940 2.371 1.00 1.00 C ATOM 382 C SER A 27 58.580 -14.583 1.690 1.00 1.00 C ATOM 383 O SER A 27 57.618 -13.854 1.935 1.00 1.00 O ATOM 384 CB SER A 27 59.711 -15.822 3.534 1.00 1.00 C ATOM 385 OG SER A 27 59.067 -15.193 4.633 1.00 1.00 O ATOM 0 H SER A 27 59.448 -16.569 0.501 1.00 1.00 H new ATOM 0 HA SER A 27 57.755 -16.255 2.751 1.00 1.00 H new ATOM 0 HB2 SER A 27 60.069 -16.810 3.824 1.00 1.00 H new ATOM 0 HB3 SER A 27 60.584 -15.244 3.230 1.00 1.00 H new ATOM 0 HG SER A 27 59.696 -15.117 5.381 1.00 1.00 H new ATOM 391 N GLY A 28 59.540 -14.248 0.833 1.00 1.00 N ATOM 392 CA GLY A 28 59.509 -12.977 0.121 1.00 1.00 C ATOM 393 C GLY A 28 58.434 -12.986 -0.961 1.00 1.00 C ATOM 394 O GLY A 28 58.437 -12.143 -1.859 1.00 1.00 O ATOM 0 H GLY A 28 60.345 -14.836 0.616 1.00 1.00 H new ATOM 0 HA2 GLY A 28 59.317 -12.166 0.824 1.00 1.00 H new ATOM 0 HA3 GLY A 28 60.483 -12.784 -0.329 1.00 1.00 H new ATOM 398 N ALA A 29 57.518 -13.943 -0.868 1.00 1.00 N ATOM 399 CA ALA A 29 56.439 -14.056 -1.843 1.00 1.00 C ATOM 400 C ALA A 29 55.108 -14.305 -1.141 1.00 1.00 C ATOM 401 O ALA A 29 54.048 -14.256 -1.766 1.00 1.00 O ATOM 402 CB ALA A 29 56.729 -15.202 -2.812 1.00 1.00 C ATOM 0 H ALA A 29 57.500 -14.649 -0.132 1.00 1.00 H new ATOM 0 HA ALA A 29 56.375 -13.120 -2.397 1.00 1.00 H new ATOM 0 HB1 ALA A 29 55.919 -15.280 -3.537 1.00 1.00 H new ATOM 0 HB2 ALA A 29 57.666 -15.008 -3.335 1.00 1.00 H new ATOM 0 HB3 ALA A 29 56.810 -16.136 -2.257 1.00 1.00 H new ATOM 408 N LEU A 30 55.174 -14.570 0.161 1.00 1.00 N ATOM 409 CA LEU A 30 53.972 -14.825 0.949 1.00 1.00 C ATOM 410 C LEU A 30 53.745 -13.704 1.957 1.00 1.00 C ATOM 411 O LEU A 30 52.612 -13.437 2.358 1.00 1.00 O ATOM 412 CB LEU A 30 54.106 -16.157 1.689 1.00 1.00 C ATOM 413 CG LEU A 30 54.550 -17.246 0.710 1.00 1.00 C ATOM 414 CD1 LEU A 30 54.643 -18.584 1.444 1.00 1.00 C ATOM 415 CD2 LEU A 30 53.530 -17.358 -0.425 1.00 1.00 C ATOM 0 H LEU A 30 56.044 -14.614 0.691 1.00 1.00 H new ATOM 0 HA LEU A 30 53.119 -14.869 0.272 1.00 1.00 H new ATOM 0 HB2 LEU A 30 54.831 -16.064 2.498 1.00 1.00 H new ATOM 0 HB3 LEU A 30 53.154 -16.429 2.144 1.00 1.00 H new ATOM 0 HG LEU A 30 55.526 -16.988 0.298 1.00 1.00 H new ATOM 0 HD11 LEU A 30 54.959 -19.360 0.747 1.00 1.00 H new ATOM 0 HD12 LEU A 30 55.369 -18.505 2.253 1.00 1.00 H new ATOM 0 HD13 LEU A 30 53.667 -18.842 1.856 1.00 1.00 H new ATOM 0 HD21 LEU A 30 53.846 -18.134 -1.123 1.00 1.00 H new ATOM 0 HD22 LEU A 30 52.554 -17.616 -0.013 1.00 1.00 H new ATOM 0 HD23 LEU A 30 53.462 -16.404 -0.949 1.00 1.00 H new ATOM 427 N ILE A 31 54.829 -13.050 2.361 1.00 1.00 N ATOM 428 CA ILE A 31 54.736 -11.958 3.322 1.00 1.00 C ATOM 429 C ILE A 31 54.129 -10.703 2.681 1.00 1.00 C ATOM 430 O ILE A 31 53.371 -9.983 3.331 1.00 1.00 O ATOM 431 CB ILE A 31 56.127 -11.656 3.908 1.00 1.00 C ATOM 432 CG1 ILE A 31 56.293 -12.421 5.223 1.00 1.00 C ATOM 433 CG2 ILE A 31 56.289 -10.155 4.181 1.00 1.00 C ATOM 434 CD1 ILE A 31 56.050 -13.912 4.983 1.00 1.00 C ATOM 0 H ILE A 31 55.775 -13.255 2.041 1.00 1.00 H new ATOM 0 HA ILE A 31 54.072 -12.265 4.130 1.00 1.00 H new ATOM 0 HB ILE A 31 56.884 -11.966 3.187 1.00 1.00 H new ATOM 0 HG12 ILE A 31 57.295 -12.265 5.622 1.00 1.00 H new ATOM 0 HG13 ILE A 31 55.591 -12.043 5.967 1.00 1.00 H new ATOM 0 HG21 ILE A 31 57.279 -9.965 4.595 1.00 1.00 H new ATOM 0 HG22 ILE A 31 56.173 -9.601 3.249 1.00 1.00 H new ATOM 0 HG23 ILE A 31 55.530 -9.831 4.893 1.00 1.00 H new ATOM 0 HD11 ILE A 31 56.169 -14.455 5.920 1.00 1.00 H new ATOM 0 HD12 ILE A 31 55.039 -14.059 4.604 1.00 1.00 H new ATOM 0 HD13 ILE A 31 56.769 -14.285 4.254 1.00 1.00 H new ATOM 446 N PRO A 32 54.439 -10.418 1.436 1.00 1.00 N ATOM 447 CA PRO A 32 53.902 -9.223 0.736 1.00 1.00 C ATOM 448 C PRO A 32 52.557 -9.500 0.069 1.00 1.00 C ATOM 449 O PRO A 32 52.173 -8.814 -0.879 1.00 1.00 O ATOM 450 CB PRO A 32 54.977 -8.919 -0.303 1.00 1.00 C ATOM 451 CG PRO A 32 55.621 -10.234 -0.617 1.00 1.00 C ATOM 452 CD PRO A 32 55.328 -11.188 0.551 1.00 1.00 C ATOM 0 HA PRO A 32 53.707 -8.395 1.417 1.00 1.00 H new ATOM 0 HB2 PRO A 32 54.542 -8.473 -1.197 1.00 1.00 H new ATOM 0 HB3 PRO A 32 55.707 -8.208 0.085 1.00 1.00 H new ATOM 0 HG2 PRO A 32 55.228 -10.639 -1.550 1.00 1.00 H new ATOM 0 HG3 PRO A 32 56.696 -10.111 -0.750 1.00 1.00 H new ATOM 0 HD2 PRO A 32 54.849 -12.104 0.206 1.00 1.00 H new ATOM 0 HD3 PRO A 32 56.244 -11.481 1.064 1.00 1.00 H new ATOM 460 N ALA A 33 51.849 -10.509 0.572 1.00 1.00 N ATOM 461 CA ALA A 33 50.546 -10.874 0.020 1.00 1.00 C ATOM 462 C ALA A 33 49.482 -10.889 1.114 1.00 1.00 C ATOM 463 O ALA A 33 48.289 -10.779 0.831 1.00 1.00 O ATOM 464 CB ALA A 33 50.627 -12.255 -0.632 1.00 1.00 C ATOM 0 H ALA A 33 52.153 -11.086 1.356 1.00 1.00 H new ATOM 0 HA ALA A 33 50.269 -10.131 -0.728 1.00 1.00 H new ATOM 0 HB1 ALA A 33 49.653 -12.522 -1.042 1.00 1.00 H new ATOM 0 HB2 ALA A 33 51.365 -12.236 -1.434 1.00 1.00 H new ATOM 0 HB3 ALA A 33 50.921 -12.993 0.114 1.00 1.00 H new ATOM 470 N ILE A 34 49.922 -11.024 2.361 1.00 1.00 N ATOM 471 CA ILE A 34 48.998 -11.051 3.490 1.00 1.00 C ATOM 472 C ILE A 34 49.034 -9.724 4.241 1.00 1.00 C ATOM 473 O ILE A 34 47.992 -9.181 4.613 1.00 1.00 O ATOM 474 CB ILE A 34 49.372 -12.187 4.443 1.00 1.00 C ATOM 475 CG1 ILE A 34 49.546 -13.482 3.645 1.00 1.00 C ATOM 476 CG2 ILE A 34 48.261 -12.372 5.478 1.00 1.00 C ATOM 477 CD1 ILE A 34 49.954 -14.614 4.590 1.00 1.00 C ATOM 0 H ILE A 34 50.906 -11.116 2.615 1.00 1.00 H new ATOM 0 HA ILE A 34 47.990 -11.214 3.108 1.00 1.00 H new ATOM 0 HB ILE A 34 50.305 -11.943 4.952 1.00 1.00 H new ATOM 0 HG12 ILE A 34 48.616 -13.736 3.137 1.00 1.00 H new ATOM 0 HG13 ILE A 34 50.304 -13.347 2.874 1.00 1.00 H new ATOM 0 HG21 ILE A 34 48.528 -13.182 6.157 1.00 1.00 H new ATOM 0 HG22 ILE A 34 48.135 -11.450 6.045 1.00 1.00 H new ATOM 0 HG23 ILE A 34 47.328 -12.617 4.970 1.00 1.00 H new ATOM 0 HD11 ILE A 34 50.078 -15.536 4.022 1.00 1.00 H new ATOM 0 HD12 ILE A 34 50.895 -14.359 5.078 1.00 1.00 H new ATOM 0 HD13 ILE A 34 49.180 -14.754 5.345 1.00 1.00 H new ATOM 489 N TYR A 35 50.237 -9.206 4.460 1.00 1.00 N ATOM 490 CA TYR A 35 50.397 -7.941 5.167 1.00 1.00 C ATOM 491 C TYR A 35 50.026 -6.771 4.262 1.00 1.00 C ATOM 492 O TYR A 35 50.485 -5.647 4.466 1.00 1.00 O ATOM 493 CB TYR A 35 51.845 -7.788 5.638 1.00 1.00 C ATOM 494 CG TYR A 35 52.052 -8.595 6.896 1.00 1.00 C ATOM 495 CD1 TYR A 35 52.160 -9.990 6.824 1.00 1.00 C ATOM 496 CD2 TYR A 35 52.136 -7.951 8.136 1.00 1.00 C ATOM 497 CE1 TYR A 35 52.352 -10.739 7.991 1.00 1.00 C ATOM 498 CE2 TYR A 35 52.327 -8.701 9.304 1.00 1.00 C ATOM 499 CZ TYR A 35 52.435 -10.094 9.231 1.00 1.00 C ATOM 500 OH TYR A 35 52.624 -10.834 10.381 1.00 1.00 O ATOM 0 H TYR A 35 51.111 -9.639 4.160 1.00 1.00 H new ATOM 0 HA TYR A 35 49.732 -7.941 6.031 1.00 1.00 H new ATOM 0 HB2 TYR A 35 52.530 -8.126 4.860 1.00 1.00 H new ATOM 0 HB3 TYR A 35 52.069 -6.738 5.826 1.00 1.00 H new ATOM 0 HD1 TYR A 35 52.095 -10.488 5.868 1.00 1.00 H new ATOM 0 HD2 TYR A 35 52.054 -6.876 8.192 1.00 1.00 H new ATOM 0 HE1 TYR A 35 52.436 -11.814 7.935 1.00 1.00 H new ATOM 0 HE2 TYR A 35 52.391 -8.204 10.261 1.00 1.00 H new ATOM 0 HH TYR A 35 52.660 -10.233 11.154 1.00 1.00 H new ATOM 510 N MET A 36 49.191 -7.047 3.262 1.00 1.00 N ATOM 511 CA MET A 36 48.759 -6.014 2.326 1.00 1.00 C ATOM 512 C MET A 36 47.275 -5.714 2.507 1.00 1.00 C ATOM 513 O MET A 36 46.855 -4.557 2.456 1.00 1.00 O ATOM 514 CB MET A 36 49.015 -6.474 0.890 1.00 1.00 C ATOM 515 CG MET A 36 50.522 -6.524 0.629 1.00 1.00 C ATOM 516 SD MET A 36 51.164 -4.837 0.485 1.00 1.00 S ATOM 517 CE MET A 36 52.450 -4.976 1.751 1.00 1.00 C ATOM 0 H MET A 36 48.802 -7.972 3.080 1.00 1.00 H new ATOM 0 HA MET A 36 49.329 -5.107 2.526 1.00 1.00 H new ATOM 0 HB2 MET A 36 48.575 -7.458 0.728 1.00 1.00 H new ATOM 0 HB3 MET A 36 48.536 -5.791 0.188 1.00 1.00 H new ATOM 0 HG2 MET A 36 51.026 -7.048 1.441 1.00 1.00 H new ATOM 0 HG3 MET A 36 50.726 -7.082 -0.285 1.00 1.00 H new ATOM 0 HE1 MET A 36 52.675 -3.987 2.151 1.00 1.00 H new ATOM 0 HE2 MET A 36 52.100 -5.622 2.556 1.00 1.00 H new ATOM 0 HE3 MET A 36 53.351 -5.403 1.310 1.00 1.00 H new ATOM 527 N LEU A 37 46.487 -6.764 2.718 1.00 1.00 N ATOM 528 CA LEU A 37 45.048 -6.604 2.904 1.00 1.00 C ATOM 529 C LEU A 37 44.675 -6.775 4.374 1.00 1.00 C ATOM 530 O LEU A 37 43.772 -6.106 4.876 1.00 1.00 O ATOM 531 CB LEU A 37 44.296 -7.637 2.062 1.00 1.00 C ATOM 532 CG LEU A 37 44.630 -7.437 0.583 1.00 1.00 C ATOM 533 CD1 LEU A 37 44.534 -8.777 -0.149 1.00 1.00 C ATOM 534 CD2 LEU A 37 43.637 -6.450 -0.034 1.00 1.00 C ATOM 0 H LEU A 37 46.817 -7.728 2.764 1.00 1.00 H new ATOM 0 HA LEU A 37 44.768 -5.600 2.584 1.00 1.00 H new ATOM 0 HB2 LEU A 37 44.571 -8.645 2.374 1.00 1.00 H new ATOM 0 HB3 LEU A 37 43.222 -7.537 2.219 1.00 1.00 H new ATOM 0 HG LEU A 37 45.642 -7.044 0.490 1.00 1.00 H new ATOM 0 HD11 LEU A 37 44.772 -8.634 -1.203 1.00 1.00 H new ATOM 0 HD12 LEU A 37 45.239 -9.483 0.290 1.00 1.00 H new ATOM 0 HD13 LEU A 37 43.522 -9.171 -0.056 1.00 1.00 H new ATOM 0 HD21 LEU A 37 43.874 -6.307 -1.088 1.00 1.00 H new ATOM 0 HD22 LEU A 37 42.625 -6.845 0.060 1.00 1.00 H new ATOM 0 HD23 LEU A 37 43.703 -5.494 0.486 1.00 1.00 H new ATOM 546 N VAL A 38 45.374 -7.676 5.055 1.00 1.00 N ATOM 547 CA VAL A 38 45.105 -7.929 6.466 1.00 1.00 C ATOM 548 C VAL A 38 45.725 -6.837 7.334 1.00 1.00 C ATOM 549 O VAL A 38 45.041 -6.212 8.143 1.00 1.00 O ATOM 550 CB VAL A 38 45.676 -9.289 6.870 1.00 1.00 C ATOM 551 CG1 VAL A 38 45.125 -9.688 8.240 1.00 1.00 C ATOM 552 CG2 VAL A 38 45.267 -10.339 5.833 1.00 1.00 C ATOM 0 H VAL A 38 46.125 -8.240 4.657 1.00 1.00 H new ATOM 0 HA VAL A 38 44.025 -7.928 6.617 1.00 1.00 H new ATOM 0 HB VAL A 38 46.763 -9.227 6.920 1.00 1.00 H new ATOM 0 HG11 VAL A 38 45.532 -10.657 8.528 1.00 1.00 H new ATOM 0 HG12 VAL A 38 45.412 -8.940 8.979 1.00 1.00 H new ATOM 0 HG13 VAL A 38 44.038 -9.751 8.191 1.00 1.00 H new ATOM 0 HG21 VAL A 38 45.673 -11.310 6.118 1.00 1.00 H new ATOM 0 HG22 VAL A 38 44.180 -10.400 5.786 1.00 1.00 H new ATOM 0 HG23 VAL A 38 45.657 -10.056 4.855 1.00 1.00 H new ATOM 562 N PHE A 39 47.024 -6.615 7.161 1.00 1.00 N ATOM 563 CA PHE A 39 47.724 -5.597 7.935 1.00 1.00 C ATOM 564 C PHE A 39 46.908 -4.310 7.991 1.00 1.00 C ATOM 565 O PHE A 39 47.140 -3.455 8.847 1.00 1.00 O ATOM 566 CB PHE A 39 49.089 -5.310 7.307 1.00 1.00 C ATOM 567 CG PHE A 39 49.635 -4.014 7.860 1.00 1.00 C ATOM 568 CD1 PHE A 39 50.045 -3.943 9.196 1.00 1.00 C ATOM 569 CD2 PHE A 39 49.728 -2.885 7.037 1.00 1.00 C ATOM 570 CE1 PHE A 39 50.550 -2.743 9.710 1.00 1.00 C ATOM 571 CE2 PHE A 39 50.233 -1.684 7.552 1.00 1.00 C ATOM 572 CZ PHE A 39 50.644 -1.613 8.889 1.00 1.00 C ATOM 0 H PHE A 39 47.609 -7.122 6.497 1.00 1.00 H new ATOM 0 HA PHE A 39 47.862 -5.971 8.950 1.00 1.00 H new ATOM 0 HB2 PHE A 39 49.778 -6.127 7.519 1.00 1.00 H new ATOM 0 HB3 PHE A 39 48.996 -5.245 6.223 1.00 1.00 H new ATOM 0 HD1 PHE A 39 49.972 -4.814 9.830 1.00 1.00 H new ATOM 0 HD2 PHE A 39 49.411 -2.940 6.006 1.00 1.00 H new ATOM 0 HE1 PHE A 39 50.867 -2.689 10.741 1.00 1.00 H new ATOM 0 HE2 PHE A 39 50.305 -0.813 6.918 1.00 1.00 H new ATOM 0 HZ PHE A 39 51.033 -0.687 9.286 1.00 1.00 H new ATOM 582 N LEU A 40 45.953 -4.182 7.073 1.00 1.00 N ATOM 583 CA LEU A 40 45.102 -2.997 7.019 1.00 1.00 C ATOM 584 C LEU A 40 43.632 -3.391 7.117 1.00 1.00 C ATOM 585 O LEU A 40 42.780 -2.824 6.431 1.00 1.00 O ATOM 586 CB LEU A 40 45.343 -2.242 5.711 1.00 1.00 C ATOM 587 CG LEU A 40 46.745 -1.632 5.725 1.00 1.00 C ATOM 588 CD1 LEU A 40 47.468 -1.983 4.423 1.00 1.00 C ATOM 589 CD2 LEU A 40 46.637 -0.111 5.853 1.00 1.00 C ATOM 0 H LEU A 40 45.750 -4.882 6.359 1.00 1.00 H new ATOM 0 HA LEU A 40 45.352 -2.353 7.862 1.00 1.00 H new ATOM 0 HB2 LEU A 40 45.238 -2.919 4.863 1.00 1.00 H new ATOM 0 HB3 LEU A 40 44.595 -1.459 5.588 1.00 1.00 H new ATOM 0 HG LEU A 40 47.306 -2.030 6.571 1.00 1.00 H new ATOM 0 HD11 LEU A 40 48.467 -1.548 4.433 1.00 1.00 H new ATOM 0 HD12 LEU A 40 47.545 -3.066 4.330 1.00 1.00 H new ATOM 0 HD13 LEU A 40 46.908 -1.585 3.577 1.00 1.00 H new ATOM 0 HD21 LEU A 40 47.636 0.325 5.863 1.00 1.00 H new ATOM 0 HD22 LEU A 40 46.076 0.286 5.007 1.00 1.00 H new ATOM 0 HD23 LEU A 40 46.122 0.140 6.780 1.00 1.00 H new ATOM 601 N LEU A 41 43.340 -4.366 7.972 1.00 1.00 N ATOM 602 CA LEU A 41 41.968 -4.827 8.151 1.00 1.00 C ATOM 603 C LEU A 41 41.859 -5.692 9.403 1.00 1.00 C ATOM 604 O LEU A 41 41.142 -5.351 10.344 1.00 1.00 O ATOM 605 CB LEU A 41 41.527 -5.629 6.918 1.00 1.00 C ATOM 606 CG LEU A 41 40.186 -6.326 7.184 1.00 1.00 C ATOM 607 CD1 LEU A 41 39.178 -5.323 7.744 1.00 1.00 C ATOM 608 CD2 LEU A 41 39.649 -6.899 5.870 1.00 1.00 C ATOM 0 H LEU A 41 44.029 -4.849 8.548 1.00 1.00 H new ATOM 0 HA LEU A 41 41.316 -3.961 8.269 1.00 1.00 H new ATOM 0 HB2 LEU A 41 41.435 -4.965 6.059 1.00 1.00 H new ATOM 0 HB3 LEU A 41 42.286 -6.370 6.668 1.00 1.00 H new ATOM 0 HG LEU A 41 40.335 -7.127 7.908 1.00 1.00 H new ATOM 0 HD11 LEU A 41 38.229 -5.826 7.930 1.00 1.00 H new ATOM 0 HD12 LEU A 41 39.558 -4.908 8.678 1.00 1.00 H new ATOM 0 HD13 LEU A 41 39.027 -4.518 7.024 1.00 1.00 H new ATOM 0 HD21 LEU A 41 38.696 -7.396 6.052 1.00 1.00 H new ATOM 0 HD22 LEU A 41 39.506 -6.091 5.152 1.00 1.00 H new ATOM 0 HD23 LEU A 41 40.362 -7.619 5.468 1.00 1.00 H new ATOM 620 N GLY A 42 42.573 -6.813 9.407 1.00 1.00 N ATOM 621 CA GLY A 42 42.548 -7.720 10.548 1.00 1.00 C ATOM 622 C GLY A 42 43.180 -7.072 11.776 1.00 1.00 C ATOM 623 O GLY A 42 43.109 -7.614 12.880 1.00 1.00 O ATOM 0 H GLY A 42 43.172 -7.114 8.638 1.00 1.00 H new ATOM 0 HA2 GLY A 42 41.519 -8.002 10.770 1.00 1.00 H new ATOM 0 HA3 GLY A 42 43.083 -8.637 10.300 1.00 1.00 H new ATOM 627 N THR A 43 43.797 -5.912 11.578 1.00 1.00 N ATOM 628 CA THR A 43 44.438 -5.202 12.679 1.00 1.00 C ATOM 629 C THR A 43 44.291 -3.695 12.504 1.00 1.00 C ATOM 630 O THR A 43 43.879 -2.990 13.427 1.00 1.00 O ATOM 631 CB THR A 43 45.923 -5.567 12.742 1.00 1.00 C ATOM 632 OG1 THR A 43 46.529 -4.885 13.832 1.00 1.00 O ATOM 633 CG2 THR A 43 46.607 -5.159 11.437 1.00 1.00 C ATOM 0 H THR A 43 43.867 -5.446 10.673 1.00 1.00 H new ATOM 0 HA THR A 43 43.951 -5.497 13.608 1.00 1.00 H new ATOM 0 HB THR A 43 46.028 -6.643 12.882 1.00 1.00 H new ATOM 0 HG1 THR A 43 45.994 -5.022 14.642 1.00 1.00 H new ATOM 0 HG21 THR A 43 47.664 -5.420 11.483 1.00 1.00 H new ATOM 0 HG22 THR A 43 46.141 -5.683 10.603 1.00 1.00 H new ATOM 0 HG23 THR A 43 46.504 -4.083 11.293 1.00 1.00 H new ATOM 641 N THR A 44 44.628 -3.205 11.316 1.00 1.00 N ATOM 642 CA THR A 44 44.530 -1.778 11.035 1.00 1.00 C ATOM 643 C THR A 44 45.462 -0.987 11.945 1.00 1.00 C ATOM 644 O THR A 44 45.541 0.238 11.858 1.00 1.00 O ATOM 645 CB THR A 44 43.089 -1.302 11.240 1.00 1.00 C ATOM 646 OG1 THR A 44 42.893 -0.972 12.609 1.00 1.00 O ATOM 647 CG2 THR A 44 42.119 -2.414 10.839 1.00 1.00 C ATOM 0 H THR A 44 44.969 -3.770 10.538 1.00 1.00 H new ATOM 0 HA THR A 44 44.824 -1.611 9.999 1.00 1.00 H new ATOM 0 HB THR A 44 42.905 -0.423 10.622 1.00 1.00 H new ATOM 0 HG1 THR A 44 42.774 -1.794 13.130 1.00 1.00 H new ATOM 0 HG21 THR A 44 41.094 -2.073 10.986 1.00 1.00 H new ATOM 0 HG22 THR A 44 42.270 -2.668 9.790 1.00 1.00 H new ATOM 0 HG23 THR A 44 42.300 -3.295 11.455 1.00 1.00 H new ATOM 655 N GLY A 45 46.170 -1.698 12.818 1.00 1.00 N ATOM 656 CA GLY A 45 47.096 -1.053 13.741 1.00 1.00 C ATOM 657 C GLY A 45 46.357 -0.489 14.950 1.00 1.00 C ATOM 658 O GLY A 45 46.869 0.389 15.644 1.00 1.00 O ATOM 0 H GLY A 45 46.121 -2.713 12.905 1.00 1.00 H new ATOM 0 HA2 GLY A 45 47.846 -1.772 14.071 1.00 1.00 H new ATOM 0 HA3 GLY A 45 47.627 -0.251 13.228 1.00 1.00 H new ATOM 662 N ASN A 46 45.153 -1.002 15.193 1.00 1.00 N ATOM 663 CA ASN A 46 44.345 -0.547 16.322 1.00 1.00 C ATOM 664 C ASN A 46 44.073 -1.700 17.282 1.00 1.00 C ATOM 665 O ASN A 46 43.464 -1.514 18.334 1.00 1.00 O ATOM 666 CB ASN A 46 43.019 0.023 15.817 1.00 1.00 C ATOM 667 CG ASN A 46 41.973 -1.084 15.731 1.00 1.00 C ATOM 668 OD1 ASN A 46 42.049 -1.968 14.775 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 41.061 -1.143 16.557 1.00 1.00 N flip ATOM 0 H ASN A 46 44.717 -1.729 14.626 1.00 1.00 H new ATOM 0 HA ASN A 46 44.896 0.230 16.852 1.00 1.00 H new ATOM 0 HB2 ASN A 46 42.673 0.810 16.488 1.00 1.00 H new ATOM 0 HB3 ASN A 46 43.160 0.479 14.837 1.00 1.00 H new ATOM 0 HD21 ASN A 46 41.004 -0.451 17.304 1.00 1.00 H new ATOM 0 HD22 ASN A 46 40.363 -1.884 16.494 1.00 1.00 H new ATOM 676 N GLY A 47 44.530 -2.892 16.910 1.00 1.00 N ATOM 677 CA GLY A 47 44.332 -4.069 17.748 1.00 1.00 C ATOM 678 C GLY A 47 45.469 -4.217 18.752 1.00 1.00 C ATOM 679 O GLY A 47 45.263 -4.684 19.872 1.00 1.00 O ATOM 0 H GLY A 47 45.036 -3.067 16.042 1.00 1.00 H new ATOM 0 HA2 GLY A 47 43.382 -3.989 18.277 1.00 1.00 H new ATOM 0 HA3 GLY A 47 44.275 -4.960 17.123 1.00 1.00 H new ATOM 683 N LEU A 48 46.668 -3.812 18.343 1.00 1.00 N ATOM 684 CA LEU A 48 47.835 -3.900 19.213 1.00 1.00 C ATOM 685 C LEU A 48 48.196 -2.525 19.765 1.00 1.00 C ATOM 686 O LEU A 48 47.425 -1.928 20.517 1.00 1.00 O ATOM 687 CB LEU A 48 49.023 -4.472 18.437 1.00 1.00 C ATOM 688 CG LEU A 48 49.162 -3.738 17.103 1.00 1.00 C ATOM 689 CD1 LEU A 48 50.645 -3.593 16.752 1.00 1.00 C ATOM 690 CD2 LEU A 48 48.456 -4.538 16.006 1.00 1.00 C ATOM 0 H LEU A 48 46.856 -3.422 17.420 1.00 1.00 H new ATOM 0 HA LEU A 48 47.596 -4.561 20.046 1.00 1.00 H new ATOM 0 HB2 LEU A 48 49.938 -4.365 19.020 1.00 1.00 H new ATOM 0 HB3 LEU A 48 48.879 -5.538 18.264 1.00 1.00 H new ATOM 0 HG LEU A 48 48.709 -2.750 17.183 1.00 1.00 H new ATOM 0 HD11 LEU A 48 50.744 -3.070 15.801 1.00 1.00 H new ATOM 0 HD12 LEU A 48 51.150 -3.025 17.533 1.00 1.00 H new ATOM 0 HD13 LEU A 48 51.098 -4.581 16.672 1.00 1.00 H new ATOM 0 HD21 LEU A 48 48.554 -4.016 15.054 1.00 1.00 H new ATOM 0 HD22 LEU A 48 48.910 -5.526 15.927 1.00 1.00 H new ATOM 0 HD23 LEU A 48 47.400 -4.643 16.255 1.00 1.00 H new ATOM 702 N VAL A 49 49.370 -2.029 19.387 1.00 1.00 N ATOM 703 CA VAL A 49 49.824 -0.722 19.850 1.00 1.00 C ATOM 704 C VAL A 49 49.823 -0.665 21.372 1.00 1.00 C ATOM 705 O VAL A 49 50.857 -0.849 22.015 1.00 1.00 O ATOM 706 CB VAL A 49 48.910 0.374 19.300 1.00 1.00 C ATOM 707 CG1 VAL A 49 49.406 1.741 19.775 1.00 1.00 C ATOM 708 CG2 VAL A 49 48.927 0.331 17.770 1.00 1.00 C ATOM 0 H VAL A 49 50.021 -2.509 18.765 1.00 1.00 H new ATOM 0 HA VAL A 49 50.840 -0.564 19.490 1.00 1.00 H new ATOM 0 HB VAL A 49 47.894 0.212 19.659 1.00 1.00 H new ATOM 0 HG11 VAL A 49 48.754 2.521 19.382 1.00 1.00 H new ATOM 0 HG12 VAL A 49 49.395 1.773 20.864 1.00 1.00 H new ATOM 0 HG13 VAL A 49 50.423 1.904 19.417 1.00 1.00 H new ATOM 0 HG21 VAL A 49 48.276 1.112 17.377 1.00 1.00 H new ATOM 0 HG22 VAL A 49 49.944 0.493 17.413 1.00 1.00 H new ATOM 0 HG23 VAL A 49 48.573 -0.642 17.429 1.00 1.00 H new ATOM 718 N LEU A 50 48.651 -0.412 21.940 1.00 1.00 N ATOM 719 CA LEU A 50 48.508 -0.335 23.386 1.00 1.00 C ATOM 720 C LEU A 50 49.163 -1.545 24.035 1.00 1.00 C ATOM 721 O LEU A 50 49.620 -1.487 25.176 1.00 1.00 O ATOM 722 CB LEU A 50 47.024 -0.298 23.761 1.00 1.00 C ATOM 723 CG LEU A 50 46.330 0.862 23.041 1.00 1.00 C ATOM 724 CD1 LEU A 50 44.840 0.551 22.892 1.00 1.00 C ATOM 725 CD2 LEU A 50 46.499 2.151 23.854 1.00 1.00 C ATOM 0 H LEU A 50 47.787 -0.257 21.421 1.00 1.00 H new ATOM 0 HA LEU A 50 48.994 0.574 23.741 1.00 1.00 H new ATOM 0 HB2 LEU A 50 46.549 -1.241 23.491 1.00 1.00 H new ATOM 0 HB3 LEU A 50 46.916 -0.184 24.840 1.00 1.00 H new ATOM 0 HG LEU A 50 46.778 0.993 22.056 1.00 1.00 H new ATOM 0 HD11 LEU A 50 44.346 1.376 22.380 1.00 1.00 H new ATOM 0 HD12 LEU A 50 44.715 -0.363 22.312 1.00 1.00 H new ATOM 0 HD13 LEU A 50 44.396 0.418 23.878 1.00 1.00 H new ATOM 0 HD21 LEU A 50 46.004 2.974 23.338 1.00 1.00 H new ATOM 0 HD22 LEU A 50 46.054 2.020 24.840 1.00 1.00 H new ATOM 0 HD23 LEU A 50 47.560 2.377 23.962 1.00 1.00 H new ATOM 737 N TRP A 51 49.201 -2.640 23.288 1.00 1.00 N ATOM 738 CA TRP A 51 49.801 -3.875 23.782 1.00 1.00 C ATOM 739 C TRP A 51 51.094 -3.580 24.539 1.00 1.00 C ATOM 740 O TRP A 51 51.380 -4.200 25.563 1.00 1.00 O ATOM 741 CB TRP A 51 50.097 -4.813 22.610 1.00 1.00 C ATOM 742 CG TRP A 51 49.187 -5.996 22.671 1.00 1.00 C ATOM 743 CD1 TRP A 51 47.842 -5.937 22.805 1.00 1.00 C ATOM 744 CD2 TRP A 51 49.529 -7.411 22.602 1.00 1.00 C ATOM 745 NE1 TRP A 51 47.337 -7.224 22.823 1.00 1.00 N ATOM 746 CE2 TRP A 51 48.339 -8.168 22.702 1.00 1.00 C ATOM 747 CE3 TRP A 51 50.745 -8.104 22.465 1.00 1.00 C ATOM 748 CZ2 TRP A 51 48.353 -9.563 22.666 1.00 1.00 C ATOM 749 CZ3 TRP A 51 50.764 -9.508 22.430 1.00 1.00 C ATOM 750 CH2 TRP A 51 49.570 -10.235 22.530 1.00 1.00 C ATOM 0 H TRP A 51 48.826 -2.700 22.341 1.00 1.00 H new ATOM 0 HA TRP A 51 49.097 -4.352 24.463 1.00 1.00 H new ATOM 0 HB2 TRP A 51 49.961 -4.285 21.666 1.00 1.00 H new ATOM 0 HB3 TRP A 51 51.136 -5.139 22.646 1.00 1.00 H new ATOM 0 HD1 TRP A 51 47.258 -5.032 22.885 1.00 1.00 H new ATOM 0 HE1 TRP A 51 46.346 -7.449 22.914 1.00 1.00 H new ATOM 0 HE3 TRP A 51 51.670 -7.553 22.386 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 47.430 -10.119 22.743 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 51.704 -10.030 22.325 1.00 1.00 H new ATOM 0 HH2 TRP A 51 49.591 -11.314 22.502 1.00 1.00 H new ATOM 761 N THR A 52 51.871 -2.632 24.025 1.00 1.00 N ATOM 762 CA THR A 52 53.134 -2.267 24.658 1.00 1.00 C ATOM 763 C THR A 52 52.887 -1.466 25.934 1.00 1.00 C ATOM 764 O THR A 52 53.784 -0.788 26.434 1.00 1.00 O ATOM 765 CB THR A 52 53.982 -1.439 23.690 1.00 1.00 C ATOM 766 OG1 THR A 52 55.331 -1.431 24.133 1.00 1.00 O ATOM 767 CG2 THR A 52 53.450 -0.006 23.640 1.00 1.00 C ATOM 0 H THR A 52 51.651 -2.106 23.179 1.00 1.00 H new ATOM 0 HA THR A 52 53.665 -3.183 24.917 1.00 1.00 H new ATOM 0 HB THR A 52 53.929 -1.878 22.694 1.00 1.00 H new ATOM 0 HG1 THR A 52 55.360 -1.226 25.091 1.00 1.00 H new ATOM 0 HG21 THR A 52 54.055 0.583 22.950 1.00 1.00 H new ATOM 0 HG22 THR A 52 52.415 -0.014 23.299 1.00 1.00 H new ATOM 0 HG23 THR A 52 53.501 0.436 24.635 1.00 1.00 H new ATOM 775 N VAL A 53 51.667 -1.550 26.455 1.00 1.00 N ATOM 776 CA VAL A 53 51.317 -0.829 27.673 1.00 1.00 C ATOM 777 C VAL A 53 50.475 -1.709 28.593 1.00 1.00 C ATOM 778 O VAL A 53 50.445 -1.500 29.806 1.00 1.00 O ATOM 779 CB VAL A 53 50.535 0.438 27.324 1.00 1.00 C ATOM 780 CG1 VAL A 53 50.253 1.232 28.601 1.00 1.00 C ATOM 781 CG2 VAL A 53 51.359 1.298 26.363 1.00 1.00 C ATOM 0 H VAL A 53 50.910 -2.105 26.057 1.00 1.00 H new ATOM 0 HA VAL A 53 52.238 -0.558 28.189 1.00 1.00 H new ATOM 0 HB VAL A 53 49.593 0.163 26.850 1.00 1.00 H new ATOM 0 HG11 VAL A 53 49.696 2.135 28.352 1.00 1.00 H new ATOM 0 HG12 VAL A 53 49.667 0.621 29.287 1.00 1.00 H new ATOM 0 HG13 VAL A 53 51.196 1.506 29.075 1.00 1.00 H new ATOM 0 HG21 VAL A 53 50.802 2.201 26.114 1.00 1.00 H new ATOM 0 HG22 VAL A 53 52.301 1.572 26.837 1.00 1.00 H new ATOM 0 HG23 VAL A 53 51.561 0.734 25.452 1.00 1.00 H new ATOM 791 N PHE A 54 49.795 -2.688 28.004 1.00 1.00 N ATOM 792 CA PHE A 54 48.952 -3.598 28.775 1.00 1.00 C ATOM 793 C PHE A 54 49.333 -5.048 28.492 1.00 1.00 C ATOM 794 O PHE A 54 48.487 -5.941 28.527 1.00 1.00 O ATOM 795 CB PHE A 54 47.482 -3.374 28.417 1.00 1.00 C ATOM 796 CG PHE A 54 46.985 -2.119 29.094 1.00 1.00 C ATOM 797 CD1 PHE A 54 46.547 -2.167 30.422 1.00 1.00 C ATOM 798 CD2 PHE A 54 46.961 -0.908 28.392 1.00 1.00 C ATOM 799 CE1 PHE A 54 46.087 -1.003 31.050 1.00 1.00 C ATOM 800 CE2 PHE A 54 46.501 0.256 29.018 1.00 1.00 C ATOM 801 CZ PHE A 54 46.063 0.208 30.348 1.00 1.00 C ATOM 0 H PHE A 54 49.810 -2.872 27.001 1.00 1.00 H new ATOM 0 HA PHE A 54 49.102 -3.396 29.835 1.00 1.00 H new ATOM 0 HB2 PHE A 54 47.369 -3.286 27.336 1.00 1.00 H new ATOM 0 HB3 PHE A 54 46.885 -4.230 28.731 1.00 1.00 H new ATOM 0 HD1 PHE A 54 46.564 -3.102 30.963 1.00 1.00 H new ATOM 0 HD2 PHE A 54 47.298 -0.872 27.366 1.00 1.00 H new ATOM 0 HE1 PHE A 54 45.751 -1.039 32.076 1.00 1.00 H new ATOM 0 HE2 PHE A 54 46.484 1.190 28.477 1.00 1.00 H new ATOM 0 HZ PHE A 54 45.707 1.105 30.832 1.00 1.00 H new ATOM 811 N ARG A 55 50.612 -5.273 28.212 1.00 1.00 N ATOM 812 CA ARG A 55 51.097 -6.618 27.925 1.00 1.00 C ATOM 813 C ARG A 55 52.448 -6.852 28.591 1.00 1.00 C ATOM 814 O ARG A 55 52.600 -7.759 29.410 1.00 1.00 O ATOM 815 CB ARG A 55 51.234 -6.813 26.415 1.00 1.00 C ATOM 816 CG ARG A 55 51.217 -8.307 26.088 1.00 1.00 C ATOM 817 CD ARG A 55 49.771 -8.800 25.974 1.00 1.00 C ATOM 818 NE ARG A 55 49.643 -10.114 26.581 1.00 1.00 N ATOM 819 CZ ARG A 55 50.118 -11.200 25.978 1.00 1.00 C ATOM 820 NH1 ARG A 55 50.712 -11.097 24.821 1.00 1.00 N ATOM 821 NH2 ARG A 55 49.989 -12.369 26.545 1.00 1.00 N ATOM 0 H ARG A 55 51.327 -4.547 28.178 1.00 1.00 H new ATOM 0 HA ARG A 55 50.378 -7.335 28.321 1.00 1.00 H new ATOM 0 HB2 ARG A 55 50.419 -6.308 25.897 1.00 1.00 H new ATOM 0 HB3 ARG A 55 52.162 -6.364 26.063 1.00 1.00 H new ATOM 0 HG2 ARG A 55 51.747 -8.490 25.153 1.00 1.00 H new ATOM 0 HG3 ARG A 55 51.740 -8.864 26.865 1.00 1.00 H new ATOM 0 HD2 ARG A 55 49.099 -8.097 26.465 1.00 1.00 H new ATOM 0 HD3 ARG A 55 49.475 -8.844 24.926 1.00 1.00 H new ATOM 0 HE ARG A 55 49.181 -10.205 27.486 1.00 1.00 H new ATOM 0 HH11 ARG A 55 50.812 -10.183 24.379 1.00 1.00 H new ATOM 0 HH12 ARG A 55 51.076 -11.930 24.359 1.00 1.00 H new ATOM 0 HH21 ARG A 55 49.524 -12.449 27.449 1.00 1.00 H new ATOM 0 HH22 ARG A 55 50.353 -13.203 26.083 1.00 1.00 H new ATOM 835 N LYS A 56 53.428 -6.028 28.235 1.00 1.00 N ATOM 836 CA LYS A 56 54.765 -6.154 28.803 1.00 1.00 C ATOM 837 C LYS A 56 54.707 -6.102 30.326 1.00 1.00 C ATOM 838 O LYS A 56 55.539 -6.698 31.009 1.00 1.00 O ATOM 839 CB LYS A 56 55.660 -5.026 28.285 1.00 1.00 C ATOM 840 CG LYS A 56 55.057 -3.674 28.671 1.00 1.00 C ATOM 841 CD LYS A 56 55.842 -3.078 29.842 1.00 1.00 C ATOM 842 CE LYS A 56 55.236 -1.728 30.229 1.00 1.00 C ATOM 843 NZ LYS A 56 55.017 -1.687 31.703 1.00 1.00 N ATOM 0 H LYS A 56 53.323 -5.270 27.560 1.00 1.00 H new ATOM 0 HA LYS A 56 55.180 -7.115 28.500 1.00 1.00 H new ATOM 0 HB2 LYS A 56 56.662 -5.122 28.704 1.00 1.00 H new ATOM 0 HB3 LYS A 56 55.759 -5.095 27.202 1.00 1.00 H new ATOM 0 HG2 LYS A 56 55.085 -2.995 27.819 1.00 1.00 H new ATOM 0 HG3 LYS A 56 54.010 -3.797 28.947 1.00 1.00 H new ATOM 0 HD2 LYS A 56 55.817 -3.757 30.694 1.00 1.00 H new ATOM 0 HD3 LYS A 56 56.889 -2.953 29.565 1.00 1.00 H new ATOM 0 HE2 LYS A 56 55.901 -0.919 29.926 1.00 1.00 H new ATOM 0 HE3 LYS A 56 54.292 -1.578 29.706 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 54.371 -0.906 31.936 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 54.601 -2.587 32.017 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 55.927 -1.539 32.185 1.00 1.00 H new ATOM 857 N LYS A 57 53.719 -5.385 30.853 1.00 1.00 N ATOM 858 CA LYS A 57 53.562 -5.263 32.297 1.00 1.00 C ATOM 859 C LYS A 57 53.625 -6.635 32.960 1.00 1.00 C ATOM 860 O LYS A 57 54.020 -6.758 34.120 1.00 1.00 O ATOM 861 CB LYS A 57 52.224 -4.597 32.623 1.00 1.00 C ATOM 862 CG LYS A 57 52.139 -3.246 31.910 1.00 1.00 C ATOM 863 CD LYS A 57 52.097 -2.123 32.949 1.00 1.00 C ATOM 864 CE LYS A 57 51.978 -0.773 32.238 1.00 1.00 C ATOM 865 NZ LYS A 57 50.553 -0.339 32.233 1.00 1.00 N ATOM 0 H LYS A 57 53.020 -4.883 30.305 1.00 1.00 H new ATOM 0 HA LYS A 57 54.376 -4.648 32.682 1.00 1.00 H new ATOM 0 HB2 LYS A 57 51.400 -5.238 32.309 1.00 1.00 H new ATOM 0 HB3 LYS A 57 52.127 -4.459 33.700 1.00 1.00 H new ATOM 0 HG2 LYS A 57 52.998 -3.115 31.252 1.00 1.00 H new ATOM 0 HG3 LYS A 57 51.248 -3.209 31.283 1.00 1.00 H new ATOM 0 HD2 LYS A 57 51.252 -2.267 33.622 1.00 1.00 H new ATOM 0 HD3 LYS A 57 52.999 -2.145 33.561 1.00 1.00 H new ATOM 0 HE2 LYS A 57 52.594 -0.029 32.742 1.00 1.00 H new ATOM 0 HE3 LYS A 57 52.348 -0.854 31.216 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 50.500 0.681 32.428 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 50.134 -0.535 31.302 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 50.029 -0.859 32.965 1.00 1.00 H new ATOM 879 N GLY A 58 53.233 -7.665 32.217 1.00 1.00 N ATOM 880 CA GLY A 58 53.249 -9.024 32.743 1.00 1.00 C ATOM 881 C GLY A 58 52.258 -9.908 31.995 1.00 1.00 C ATOM 882 O GLY A 58 51.134 -10.121 32.451 1.00 1.00 O ATOM 0 H GLY A 58 52.903 -7.585 31.255 1.00 1.00 H new ATOM 0 HA2 GLY A 58 54.252 -9.441 32.655 1.00 1.00 H new ATOM 0 HA3 GLY A 58 53.001 -9.010 33.804 1.00 1.00 H new ATOM 886 N HIS A 59 52.681 -10.422 30.845 1.00 1.00 N ATOM 887 CA HIS A 59 51.820 -11.283 30.042 1.00 1.00 C ATOM 888 C HIS A 59 51.124 -12.316 30.922 1.00 1.00 C ATOM 889 O HIS A 59 49.997 -12.725 30.641 1.00 1.00 O ATOM 890 CB HIS A 59 52.649 -11.996 28.971 1.00 1.00 C ATOM 891 CG HIS A 59 52.552 -13.484 29.171 1.00 1.00 C ATOM 892 ND1 HIS A 59 53.054 -14.315 30.142 1.00 1.00 N flip ATOM 893 CD2 HIS A 59 51.859 -14.303 28.294 1.00 1.00 C flip ATOM 894 CE1 HIS A 59 52.680 -15.628 29.873 1.00 1.00 C flip ATOM 895 NE2 HIS A 59 51.962 -15.566 28.749 1.00 1.00 N flip ATOM 0 H HIS A 59 53.607 -10.259 30.450 1.00 1.00 H new ATOM 0 HA HIS A 59 51.063 -10.663 29.562 1.00 1.00 H new ATOM 0 HB2 HIS A 59 52.289 -11.727 27.978 1.00 1.00 H new ATOM 0 HB3 HIS A 59 53.690 -11.677 29.029 1.00 1.00 H new ATOM 0 HD1 HIS A 59 53.616 -14.015 30.939 1.00 1.00 H new ATOM 0 HD2 HIS A 59 51.332 -13.986 27.406 1.00 1.00 H new ATOM 0 HE1 HIS A 59 52.919 -16.509 30.450 1.00 1.00 H new ATOM 903 N HIS A 60 51.801 -12.732 31.986 1.00 1.00 N ATOM 904 CA HIS A 60 51.236 -13.718 32.901 1.00 1.00 C ATOM 905 C HIS A 60 49.896 -13.236 33.445 1.00 1.00 C ATOM 906 O HIS A 60 48.984 -14.034 33.669 1.00 1.00 O ATOM 907 CB HIS A 60 52.202 -13.965 34.062 1.00 1.00 C ATOM 908 CG HIS A 60 52.564 -12.653 34.701 1.00 1.00 C ATOM 909 ND1 HIS A 60 51.638 -11.886 35.390 1.00 1.00 N ATOM 910 CD2 HIS A 60 53.747 -11.959 34.766 1.00 1.00 C ATOM 911 CE1 HIS A 60 52.272 -10.786 35.835 1.00 1.00 C ATOM 912 NE2 HIS A 60 53.560 -10.781 35.483 1.00 1.00 N ATOM 0 H HIS A 60 52.734 -12.405 32.236 1.00 1.00 H new ATOM 0 HA HIS A 60 51.080 -14.648 32.354 1.00 1.00 H new ATOM 0 HB2 HIS A 60 51.742 -14.625 34.797 1.00 1.00 H new ATOM 0 HB3 HIS A 60 53.100 -14.466 33.701 1.00 1.00 H new ATOM 0 HD2 HIS A 60 54.681 -12.279 34.327 1.00 1.00 H new ATOM 0 HE1 HIS A 60 51.797 -10.003 36.407 1.00 1.00 H new ATOM 0 HE2 HIS A 60 54.257 -10.067 35.694 1.00 1.00 H new ATOM 920 N HIS A 61 49.782 -11.930 33.656 1.00 1.00 N ATOM 921 CA HIS A 61 48.547 -11.354 34.174 1.00 1.00 C ATOM 922 C HIS A 61 48.030 -12.169 35.356 1.00 1.00 C ATOM 923 O HIS A 61 46.944 -12.744 35.297 1.00 1.00 O ATOM 924 CB HIS A 61 47.485 -11.317 33.073 1.00 1.00 C ATOM 925 CG HIS A 61 47.761 -10.162 32.150 1.00 1.00 C ATOM 926 ND1 HIS A 61 48.171 -8.923 32.617 1.00 1.00 N ATOM 927 CD2 HIS A 61 47.688 -10.042 30.784 1.00 1.00 C ATOM 928 CE1 HIS A 61 48.330 -8.119 31.550 1.00 1.00 C ATOM 929 NE2 HIS A 61 48.049 -8.751 30.408 1.00 1.00 N ATOM 0 H HIS A 61 50.524 -11.254 33.478 1.00 1.00 H new ATOM 0 HA HIS A 61 48.755 -10.339 34.511 1.00 1.00 H new ATOM 0 HB2 HIS A 61 47.492 -12.253 32.514 1.00 1.00 H new ATOM 0 HB3 HIS A 61 46.493 -11.216 33.513 1.00 1.00 H new ATOM 0 HD2 HIS A 61 47.395 -10.829 30.105 1.00 1.00 H new ATOM 0 HE1 HIS A 61 48.646 -7.088 31.610 1.00 1.00 H new ATOM 0 HE2 HIS A 61 48.090 -8.370 29.463 1.00 1.00 H new ATOM 937 N HIS A 62 48.816 -12.212 36.427 1.00 1.00 N ATOM 938 CA HIS A 62 48.427 -12.960 37.617 1.00 1.00 C ATOM 939 C HIS A 62 49.111 -12.389 38.855 1.00 1.00 C ATOM 940 O HIS A 62 50.153 -12.885 39.285 1.00 1.00 O ATOM 941 CB HIS A 62 48.807 -14.433 37.455 1.00 1.00 C ATOM 942 CG HIS A 62 47.613 -15.210 36.975 1.00 1.00 C ATOM 943 ND1 HIS A 62 46.451 -15.318 37.723 1.00 1.00 N ATOM 944 CD2 HIS A 62 47.385 -15.923 35.824 1.00 1.00 C ATOM 945 CE1 HIS A 62 45.585 -16.070 37.021 1.00 1.00 C ATOM 946 NE2 HIS A 62 46.104 -16.465 35.854 1.00 1.00 N ATOM 0 H HIS A 62 49.719 -11.742 36.496 1.00 1.00 H new ATOM 0 HA HIS A 62 47.347 -12.875 37.740 1.00 1.00 H new ATOM 0 HB2 HIS A 62 49.628 -14.532 36.745 1.00 1.00 H new ATOM 0 HB3 HIS A 62 49.158 -14.835 38.405 1.00 1.00 H new ATOM 0 HD2 HIS A 62 48.093 -16.045 35.017 1.00 1.00 H new ATOM 0 HE1 HIS A 62 44.591 -16.324 37.359 1.00 1.00 H new ATOM 0 HE2 HIS A 62 45.657 -17.040 35.140 1.00 1.00 H new ATOM 954 N HIS A 63 48.518 -11.345 39.424 1.00 1.00 N ATOM 955 CA HIS A 63 49.080 -10.714 40.613 1.00 1.00 C ATOM 956 C HIS A 63 47.973 -10.120 41.478 1.00 1.00 C ATOM 957 O HIS A 63 47.435 -9.056 41.169 1.00 1.00 O ATOM 958 CB HIS A 63 50.060 -9.612 40.207 1.00 1.00 C ATOM 959 CG HIS A 63 51.388 -9.850 40.873 1.00 1.00 C ATOM 960 ND1 HIS A 63 51.758 -9.194 42.036 1.00 1.00 N ATOM 961 CD2 HIS A 63 52.442 -10.669 40.553 1.00 1.00 C ATOM 962 CE1 HIS A 63 52.988 -9.624 42.370 1.00 1.00 C ATOM 963 NE2 HIS A 63 53.451 -10.525 41.499 1.00 1.00 N ATOM 0 H HIS A 63 47.655 -10.920 39.085 1.00 1.00 H new ATOM 0 HA HIS A 63 49.608 -11.474 41.189 1.00 1.00 H new ATOM 0 HB2 HIS A 63 50.182 -9.600 39.124 1.00 1.00 H new ATOM 0 HB3 HIS A 63 49.667 -8.637 40.495 1.00 1.00 H new ATOM 0 HD2 HIS A 63 52.482 -11.326 39.696 1.00 1.00 H new ATOM 0 HE1 HIS A 63 53.535 -9.283 43.237 1.00 1.00 H new ATOM 0 HE2 HIS A 63 54.351 -11.004 41.523 1.00 1.00 H new ATOM 971 N HIS A 64 47.638 -10.813 42.561 1.00 1.00 N ATOM 972 CA HIS A 64 46.594 -10.344 43.464 1.00 1.00 C ATOM 973 C HIS A 64 47.105 -9.191 44.323 1.00 1.00 C ATOM 974 O HIS A 64 46.726 -9.128 45.480 1.00 1.00 O ATOM 975 CB HIS A 64 46.131 -11.489 44.366 1.00 1.00 C ATOM 976 CG HIS A 64 47.260 -11.904 45.270 1.00 1.00 C ATOM 977 ND1 HIS A 64 48.575 -11.951 44.836 1.00 1.00 N ATOM 978 CD2 HIS A 64 47.286 -12.292 46.587 1.00 1.00 C ATOM 979 CE1 HIS A 64 49.332 -12.355 45.873 1.00 1.00 C ATOM 980 NE2 HIS A 64 48.595 -12.577 46.965 1.00 1.00 N ATOM 981 OXT HIS A 64 47.868 -8.390 43.810 1.00 1.00 O ATOM 0 H HIS A 64 48.071 -11.695 42.833 1.00 1.00 H new ATOM 0 HA HIS A 64 45.754 -9.991 42.866 1.00 1.00 H new ATOM 0 HB2 HIS A 64 45.273 -11.174 44.960 1.00 1.00 H new ATOM 0 HB3 HIS A 64 45.806 -12.335 43.760 1.00 1.00 H new ATOM 0 HD2 HIS A 64 46.422 -12.365 47.231 1.00 1.00 H new ATOM 0 HE1 HIS A 64 50.403 -12.484 45.828 1.00 1.00 H new ATOM 0 HE2 HIS A 64 48.922 -12.889 47.880 1.00 1.00 H new TER 989 HIS A 64