USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 448 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.037 USER MOD Single : A 3 SER OG : rot 10:sc= 0.201 USER MOD Single : A 5 SER OG : rot 180:sc= 0.0477 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.191 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 MET CE :methyl 177:sc= 0 (180deg=-0.0132) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0234 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN :FLIP amide:sc= -0.11 F(o=-1.2,f=-0.11) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 MET CE :methyl 143:sc= -0.0551 (180deg=-0.414) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN :FLIP amide:sc= -0.29 F(o=-1.9!,f=-0.29) USER MOD Single : A 43 ASN : amide:sc= -0.0216 X(o=-0.022,f=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -0.0131 X(o=-0.013,f=0) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 HIS : no HD1:sc= -0.492 X(o=-0.49,f=0) USER MOD Single : A 55 HIS : no HD1:sc= -0.0159 X(o=-0.016,f=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 180:sc= 0.0909 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -27.636 13.722 0.992 1.00 0.00 N ATOM 2 CA GLY A 1 -28.947 13.018 1.053 1.00 0.00 C ATOM 3 C GLY A 1 -29.138 12.048 -0.096 1.00 0.00 C ATOM 4 O GLY A 1 -29.076 12.437 -1.262 1.00 0.00 O ATOM 0 H1 GLY A 1 -27.554 14.373 1.799 1.00 0.00 H new ATOM 0 H2 GLY A 1 -26.865 13.025 1.030 1.00 0.00 H new ATOM 0 H3 GLY A 1 -27.572 14.260 0.105 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -29.022 12.478 1.997 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -29.752 13.753 1.041 1.00 0.00 H new ATOM 10 N SER A 2 -29.370 10.782 0.235 1.00 0.00 N ATOM 11 CA SER A 2 -29.571 9.753 -0.778 1.00 0.00 C ATOM 12 C SER A 2 -30.919 9.925 -1.470 1.00 0.00 C ATOM 13 O SER A 2 -31.929 10.199 -0.821 1.00 0.00 O ATOM 14 CB SER A 2 -29.482 8.362 -0.146 1.00 0.00 C ATOM 15 OG SER A 2 -30.160 8.324 1.098 1.00 0.00 O ATOM 0 H SER A 2 -29.423 10.444 1.196 1.00 0.00 H new ATOM 0 HA SER A 2 -28.785 9.856 -1.526 1.00 0.00 H new ATOM 0 HB2 SER A 2 -29.913 7.624 -0.822 1.00 0.00 H new ATOM 0 HB3 SER A 2 -28.436 8.090 -0.002 1.00 0.00 H new ATOM 0 HG SER A 2 -30.090 7.425 1.481 1.00 0.00 H new ATOM 21 N SER A 3 -30.928 9.763 -2.788 1.00 0.00 N ATOM 22 CA SER A 3 -32.153 9.900 -3.567 1.00 0.00 C ATOM 23 C SER A 3 -32.130 8.979 -4.783 1.00 0.00 C ATOM 24 O SER A 3 -33.096 8.263 -5.050 1.00 0.00 O ATOM 25 CB SER A 3 -32.336 11.351 -4.017 1.00 0.00 C ATOM 26 OG SER A 3 -32.803 12.160 -2.953 1.00 0.00 O ATOM 0 H SER A 3 -30.101 9.537 -3.340 1.00 0.00 H new ATOM 0 HA SER A 3 -32.992 9.614 -2.932 1.00 0.00 H new ATOM 0 HB2 SER A 3 -31.388 11.743 -4.387 1.00 0.00 H new ATOM 0 HB3 SER A 3 -33.043 11.391 -4.846 1.00 0.00 H new ATOM 0 HG SER A 3 -32.758 11.655 -2.114 1.00 0.00 H new ATOM 32 N GLY A 4 -31.021 9.001 -5.516 1.00 0.00 N ATOM 33 CA GLY A 4 -30.895 8.163 -6.694 1.00 0.00 C ATOM 34 C GLY A 4 -30.986 8.957 -7.983 1.00 0.00 C ATOM 35 O GLY A 4 -31.549 8.486 -8.971 1.00 0.00 O ATOM 0 H GLY A 4 -30.208 9.584 -5.315 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -29.941 7.637 -6.662 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -31.678 7.405 -6.682 1.00 0.00 H new ATOM 39 N SER A 5 -30.431 10.164 -7.973 1.00 0.00 N ATOM 40 CA SER A 5 -30.451 11.025 -9.150 1.00 0.00 C ATOM 41 C SER A 5 -29.034 11.388 -9.583 1.00 0.00 C ATOM 42 O SER A 5 -28.058 10.952 -8.975 1.00 0.00 O ATOM 43 CB SER A 5 -31.252 12.297 -8.863 1.00 0.00 C ATOM 44 OG SER A 5 -31.709 12.894 -10.065 1.00 0.00 O ATOM 0 H SER A 5 -29.962 10.568 -7.163 1.00 0.00 H new ATOM 0 HA SER A 5 -30.930 10.478 -9.962 1.00 0.00 H new ATOM 0 HB2 SER A 5 -32.103 12.058 -8.225 1.00 0.00 H new ATOM 0 HB3 SER A 5 -30.631 13.005 -8.314 1.00 0.00 H new ATOM 0 HG SER A 5 -32.219 13.704 -9.855 1.00 0.00 H new ATOM 50 N SER A 6 -28.932 12.191 -10.638 1.00 0.00 N ATOM 51 CA SER A 6 -27.634 12.613 -11.153 1.00 0.00 C ATOM 52 C SER A 6 -26.804 11.410 -11.589 1.00 0.00 C ATOM 53 O SER A 6 -27.230 10.264 -11.446 1.00 0.00 O ATOM 54 CB SER A 6 -26.876 13.412 -10.092 1.00 0.00 C ATOM 55 OG SER A 6 -27.744 14.297 -9.402 1.00 0.00 O ATOM 0 H SER A 6 -29.731 12.562 -11.152 1.00 0.00 H new ATOM 0 HA SER A 6 -27.805 13.248 -12.022 1.00 0.00 H new ATOM 0 HB2 SER A 6 -26.409 12.729 -9.382 1.00 0.00 H new ATOM 0 HB3 SER A 6 -26.073 13.979 -10.564 1.00 0.00 H new ATOM 0 HG SER A 6 -27.236 14.795 -8.728 1.00 0.00 H new ATOM 61 N GLY A 7 -25.616 11.679 -12.121 1.00 0.00 N ATOM 62 CA GLY A 7 -24.745 10.608 -12.570 1.00 0.00 C ATOM 63 C GLY A 7 -23.708 11.083 -13.569 1.00 0.00 C ATOM 64 O GLY A 7 -23.954 11.085 -14.775 1.00 0.00 O ATOM 0 H GLY A 7 -25.241 12.619 -12.249 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -24.241 10.169 -11.709 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -25.347 9.820 -13.023 1.00 0.00 H new ATOM 68 N VAL A 8 -22.546 11.488 -13.067 1.00 0.00 N ATOM 69 CA VAL A 8 -21.469 11.969 -13.923 1.00 0.00 C ATOM 70 C VAL A 8 -20.349 10.939 -14.026 1.00 0.00 C ATOM 71 O VAL A 8 -20.374 9.909 -13.352 1.00 0.00 O ATOM 72 CB VAL A 8 -20.884 13.294 -13.402 1.00 0.00 C ATOM 73 CG1 VAL A 8 -21.846 14.443 -13.667 1.00 0.00 C ATOM 74 CG2 VAL A 8 -20.564 13.189 -11.919 1.00 0.00 C ATOM 0 H VAL A 8 -22.327 11.492 -12.071 1.00 0.00 H new ATOM 0 HA VAL A 8 -21.901 12.135 -14.910 1.00 0.00 H new ATOM 0 HB VAL A 8 -19.956 13.496 -13.937 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -21.416 15.372 -13.292 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -22.021 14.531 -14.739 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -22.791 14.250 -13.160 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -20.151 14.135 -11.568 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -21.475 12.963 -11.365 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -19.836 12.394 -11.759 1.00 0.00 H new ATOM 84 N THR A 9 -19.366 11.224 -14.874 1.00 0.00 N ATOM 85 CA THR A 9 -18.235 10.323 -15.065 1.00 0.00 C ATOM 86 C THR A 9 -16.987 11.096 -15.481 1.00 0.00 C ATOM 87 O THR A 9 -16.140 10.580 -16.213 1.00 0.00 O ATOM 88 CB THR A 9 -18.570 9.267 -16.119 1.00 0.00 C ATOM 89 OG1 THR A 9 -19.856 8.720 -15.890 1.00 0.00 O ATOM 90 CG2 THR A 9 -17.582 8.120 -16.152 1.00 0.00 C ATOM 0 H THR A 9 -19.330 12.072 -15.440 1.00 0.00 H new ATOM 0 HA THR A 9 -18.033 9.827 -14.115 1.00 0.00 H new ATOM 0 HB THR A 9 -18.528 9.789 -17.075 1.00 0.00 H new ATOM 0 HG1 THR A 9 -20.052 8.048 -16.575 1.00 0.00 H new ATOM 0 HG21 THR A 9 -17.878 7.407 -16.921 1.00 0.00 H new ATOM 0 HG22 THR A 9 -16.587 8.503 -16.376 1.00 0.00 H new ATOM 0 HG23 THR A 9 -17.569 7.623 -15.182 1.00 0.00 H new ATOM 98 N TYR A 10 -16.880 12.335 -15.013 1.00 0.00 N ATOM 99 CA TYR A 10 -15.735 13.179 -15.336 1.00 0.00 C ATOM 100 C TYR A 10 -14.437 12.548 -14.840 1.00 0.00 C ATOM 101 O TYR A 10 -13.371 12.763 -15.419 1.00 0.00 O ATOM 102 CB TYR A 10 -15.911 14.570 -14.723 1.00 0.00 C ATOM 103 CG TYR A 10 -15.698 15.697 -15.707 1.00 0.00 C ATOM 104 CD1 TYR A 10 -14.578 15.725 -16.529 1.00 0.00 C ATOM 105 CD2 TYR A 10 -16.617 16.734 -15.814 1.00 0.00 C ATOM 106 CE1 TYR A 10 -14.380 16.754 -17.429 1.00 0.00 C ATOM 107 CE2 TYR A 10 -16.425 17.767 -16.713 1.00 0.00 C ATOM 108 CZ TYR A 10 -15.306 17.772 -17.517 1.00 0.00 C ATOM 109 OH TYR A 10 -15.112 18.799 -18.413 1.00 0.00 O ATOM 0 H TYR A 10 -17.572 12.777 -14.409 1.00 0.00 H new ATOM 0 HA TYR A 10 -15.678 13.274 -16.420 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -16.914 14.649 -14.305 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -15.211 14.684 -13.896 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -13.851 14.929 -16.463 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -17.495 16.733 -15.185 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -13.504 16.761 -18.061 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -17.148 18.566 -16.785 1.00 0.00 H new ATOM 0 HH TYR A 10 -15.856 19.433 -18.350 1.00 0.00 H new ATOM 119 N ASP A 11 -14.533 11.769 -13.768 1.00 0.00 N ATOM 120 CA ASP A 11 -13.366 11.107 -13.194 1.00 0.00 C ATOM 121 C ASP A 11 -12.353 12.130 -12.691 1.00 0.00 C ATOM 122 O ASP A 11 -11.828 12.931 -13.464 1.00 0.00 O ATOM 123 CB ASP A 11 -12.713 10.189 -14.229 1.00 0.00 C ATOM 124 CG ASP A 11 -12.305 8.853 -13.642 1.00 0.00 C ATOM 125 OD1 ASP A 11 -12.145 8.773 -12.405 1.00 0.00 O ATOM 126 OD2 ASP A 11 -12.143 7.887 -14.417 1.00 0.00 O ATOM 0 H ASP A 11 -15.408 11.580 -13.278 1.00 0.00 H new ATOM 0 HA ASP A 11 -13.699 10.507 -12.347 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -13.407 10.024 -15.053 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -11.835 10.683 -14.646 1.00 0.00 H new ATOM 131 N ASP A 12 -12.084 12.098 -11.390 1.00 0.00 N ATOM 132 CA ASP A 12 -11.133 13.022 -10.782 1.00 0.00 C ATOM 133 C ASP A 12 -10.366 12.344 -9.652 1.00 0.00 C ATOM 134 O ASP A 12 -10.010 12.981 -8.661 1.00 0.00 O ATOM 135 CB ASP A 12 -11.861 14.259 -10.250 1.00 0.00 C ATOM 136 CG ASP A 12 -10.903 15.330 -9.769 1.00 0.00 C ATOM 137 OD1 ASP A 12 -10.123 15.845 -10.597 1.00 0.00 O ATOM 138 OD2 ASP A 12 -10.932 15.654 -8.563 1.00 0.00 O ATOM 0 H ASP A 12 -12.511 11.442 -10.736 1.00 0.00 H new ATOM 0 HA ASP A 12 -10.421 13.330 -11.548 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -12.496 14.669 -11.035 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -12.517 13.967 -9.430 1.00 0.00 H new ATOM 143 N VAL A 13 -10.113 11.049 -9.809 1.00 0.00 N ATOM 144 CA VAL A 13 -9.387 10.283 -8.804 1.00 0.00 C ATOM 145 C VAL A 13 -8.543 9.191 -9.449 1.00 0.00 C ATOM 146 O VAL A 13 -9.038 8.102 -9.742 1.00 0.00 O ATOM 147 CB VAL A 13 -10.345 9.640 -7.783 1.00 0.00 C ATOM 148 CG1 VAL A 13 -10.833 10.675 -6.781 1.00 0.00 C ATOM 149 CG2 VAL A 13 -11.519 8.979 -8.491 1.00 0.00 C ATOM 0 H VAL A 13 -10.401 10.508 -10.624 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.734 10.985 -8.285 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.799 8.870 -7.238 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.508 10.201 -6.068 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -9.980 11.096 -6.248 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.361 11.470 -7.307 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -12.184 8.531 -7.752 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.066 9.727 -9.065 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.149 8.205 -9.163 1.00 0.00 H new ATOM 159 N HIS A 14 -7.267 9.487 -9.669 1.00 0.00 N ATOM 160 CA HIS A 14 -6.353 8.529 -10.280 1.00 0.00 C ATOM 161 C HIS A 14 -5.840 7.534 -9.245 1.00 0.00 C ATOM 162 O HIS A 14 -4.925 7.835 -8.480 1.00 0.00 O ATOM 163 CB HIS A 14 -5.177 9.258 -10.932 1.00 0.00 C ATOM 164 CG HIS A 14 -4.443 8.426 -11.937 1.00 0.00 C ATOM 165 ND1 HIS A 14 -4.964 8.100 -13.172 1.00 0.00 N ATOM 166 CD2 HIS A 14 -3.216 7.854 -11.886 1.00 0.00 C ATOM 167 CE1 HIS A 14 -4.092 7.362 -13.835 1.00 0.00 C ATOM 168 NE2 HIS A 14 -3.024 7.199 -13.078 1.00 0.00 N ATOM 0 H HIS A 14 -6.842 10.384 -9.433 1.00 0.00 H new ATOM 0 HA HIS A 14 -6.899 7.980 -11.047 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -5.544 10.162 -11.419 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -4.480 9.575 -10.156 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.519 7.904 -11.062 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -4.230 6.960 -14.828 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -2.190 6.672 -13.336 1.00 0.00 H new ATOM 176 N MET A 15 -6.438 6.347 -9.227 1.00 0.00 N ATOM 177 CA MET A 15 -6.043 5.307 -8.286 1.00 0.00 C ATOM 178 C MET A 15 -6.244 5.771 -6.847 1.00 0.00 C ATOM 179 O MET A 15 -5.445 5.457 -5.965 1.00 0.00 O ATOM 180 CB MET A 15 -4.581 4.915 -8.509 1.00 0.00 C ATOM 181 CG MET A 15 -4.333 4.224 -9.841 1.00 0.00 C ATOM 182 SD MET A 15 -3.291 2.761 -9.684 1.00 0.00 S ATOM 183 CE MET A 15 -4.529 1.474 -9.558 1.00 0.00 C ATOM 0 H MET A 15 -7.198 6.082 -9.854 1.00 0.00 H new ATOM 0 HA MET A 15 -6.675 4.436 -8.460 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.961 5.810 -8.452 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.263 4.255 -7.702 1.00 0.00 H new ATOM 0 HG2 MET A 15 -5.289 3.939 -10.281 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.863 4.927 -10.528 1.00 0.00 H new ATOM 0 HE1 MET A 15 -4.039 0.502 -9.509 1.00 0.00 H new ATOM 0 HE2 MET A 15 -5.123 1.627 -8.657 1.00 0.00 H new ATOM 0 HE3 MET A 15 -5.180 1.509 -10.432 1.00 0.00 H new ATOM 193 N ASN A 16 -7.318 6.520 -6.616 1.00 0.00 N ATOM 194 CA ASN A 16 -7.626 7.027 -5.284 1.00 0.00 C ATOM 195 C ASN A 16 -8.905 6.395 -4.745 1.00 0.00 C ATOM 196 O ASN A 16 -9.720 7.063 -4.107 1.00 0.00 O ATOM 197 CB ASN A 16 -7.765 8.551 -5.316 1.00 0.00 C ATOM 198 CG ASN A 16 -6.968 9.227 -4.217 1.00 0.00 C ATOM 199 OD1 ASN A 16 -7.351 9.194 -3.046 1.00 0.00 O ATOM 200 ND2 ASN A 16 -5.854 9.845 -4.588 1.00 0.00 N ATOM 0 H ASN A 16 -7.990 6.789 -7.335 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.804 6.760 -4.619 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.431 8.923 -6.285 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.817 8.819 -5.216 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.277 10.318 -3.892 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.575 9.847 -5.569 1.00 0.00 H new ATOM 207 N PHE A 17 -9.076 5.103 -5.007 1.00 0.00 N ATOM 208 CA PHE A 17 -10.256 4.378 -4.550 1.00 0.00 C ATOM 209 C PHE A 17 -10.373 4.427 -3.030 1.00 0.00 C ATOM 210 O PHE A 17 -9.605 3.781 -2.317 1.00 0.00 O ATOM 211 CB PHE A 17 -10.200 2.924 -5.021 1.00 0.00 C ATOM 212 CG PHE A 17 -9.838 2.776 -6.471 1.00 0.00 C ATOM 213 CD1 PHE A 17 -10.754 3.092 -7.463 1.00 0.00 C ATOM 214 CD2 PHE A 17 -8.583 2.323 -6.843 1.00 0.00 C ATOM 215 CE1 PHE A 17 -10.424 2.957 -8.798 1.00 0.00 C ATOM 216 CE2 PHE A 17 -8.247 2.186 -8.177 1.00 0.00 C ATOM 217 CZ PHE A 17 -9.169 2.503 -9.155 1.00 0.00 C ATOM 0 H PHE A 17 -8.411 4.536 -5.534 1.00 0.00 H new ATOM 0 HA PHE A 17 -11.135 4.860 -4.979 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -9.472 2.383 -4.416 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.169 2.457 -4.847 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -11.736 3.448 -7.189 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -7.858 2.074 -6.082 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -11.146 3.206 -9.561 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -7.265 1.832 -8.454 1.00 0.00 H new ATOM 0 HZ PHE A 17 -8.909 2.396 -10.198 1.00 0.00 H new ATOM 227 N THR A 18 -11.338 5.198 -2.540 1.00 0.00 N ATOM 228 CA THR A 18 -11.556 5.331 -1.104 1.00 0.00 C ATOM 229 C THR A 18 -12.095 4.032 -0.514 1.00 0.00 C ATOM 230 O THR A 18 -12.258 3.038 -1.221 1.00 0.00 O ATOM 231 CB THR A 18 -12.528 6.477 -0.816 1.00 0.00 C ATOM 232 OG1 THR A 18 -13.623 6.442 -1.714 1.00 0.00 O ATOM 233 CG2 THR A 18 -11.889 7.845 -0.924 1.00 0.00 C ATOM 0 H THR A 18 -11.982 5.740 -3.116 1.00 0.00 H new ATOM 0 HA THR A 18 -10.597 5.553 -0.636 1.00 0.00 H new ATOM 0 HB THR A 18 -12.855 6.327 0.213 1.00 0.00 H new ATOM 0 HG1 THR A 18 -14.234 7.181 -1.513 1.00 0.00 H new ATOM 0 HG21 THR A 18 -12.633 8.612 -0.708 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.070 7.922 -0.209 1.00 0.00 H new ATOM 0 HG23 THR A 18 -11.503 7.988 -1.933 1.00 0.00 H new ATOM 241 N GLU A 19 -12.369 4.047 0.787 1.00 0.00 N ATOM 242 CA GLU A 19 -12.889 2.870 1.473 1.00 0.00 C ATOM 243 C GLU A 19 -14.198 2.404 0.841 1.00 0.00 C ATOM 244 O GLU A 19 -14.488 1.208 0.798 1.00 0.00 O ATOM 245 CB GLU A 19 -13.105 3.173 2.957 1.00 0.00 C ATOM 246 CG GLU A 19 -12.754 2.013 3.873 1.00 0.00 C ATOM 247 CD GLU A 19 -13.059 2.306 5.329 1.00 0.00 C ATOM 248 OE1 GLU A 19 -14.206 2.701 5.626 1.00 0.00 O ATOM 249 OE2 GLU A 19 -12.152 2.142 6.171 1.00 0.00 O ATOM 0 H GLU A 19 -12.239 4.862 1.387 1.00 0.00 H new ATOM 0 HA GLU A 19 -12.155 2.070 1.375 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -12.503 4.038 3.234 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -14.148 3.447 3.115 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -13.308 1.128 3.561 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -11.695 1.779 3.768 1.00 0.00 H new ATOM 256 N GLU A 20 -14.986 3.357 0.353 1.00 0.00 N ATOM 257 CA GLU A 20 -16.263 3.045 -0.277 1.00 0.00 C ATOM 258 C GLU A 20 -16.054 2.484 -1.681 1.00 0.00 C ATOM 259 O GLU A 20 -16.587 1.430 -2.025 1.00 0.00 O ATOM 260 CB GLU A 20 -17.145 4.293 -0.341 1.00 0.00 C ATOM 261 CG GLU A 20 -18.082 4.436 0.848 1.00 0.00 C ATOM 262 CD GLU A 20 -18.768 5.788 0.890 1.00 0.00 C ATOM 263 OE1 GLU A 20 -18.066 6.814 0.775 1.00 0.00 O ATOM 264 OE2 GLU A 20 -20.008 5.819 1.036 1.00 0.00 O ATOM 0 H GLU A 20 -14.762 4.352 0.382 1.00 0.00 H new ATOM 0 HA GLU A 20 -16.762 2.288 0.328 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -16.508 5.176 -0.400 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -17.735 4.264 -1.257 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -18.837 3.651 0.808 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -17.519 4.290 1.770 1.00 0.00 H new ATOM 271 N GLU A 21 -15.274 3.197 -2.486 1.00 0.00 N ATOM 272 CA GLU A 21 -14.993 2.770 -3.852 1.00 0.00 C ATOM 273 C GLU A 21 -14.299 1.412 -3.866 1.00 0.00 C ATOM 274 O GLU A 21 -14.462 0.630 -4.803 1.00 0.00 O ATOM 275 CB GLU A 21 -14.125 3.810 -4.564 1.00 0.00 C ATOM 276 CG GLU A 21 -14.908 4.721 -5.495 1.00 0.00 C ATOM 277 CD GLU A 21 -14.014 5.663 -6.277 1.00 0.00 C ATOM 278 OE1 GLU A 21 -13.504 5.254 -7.340 1.00 0.00 O ATOM 279 OE2 GLU A 21 -13.823 6.813 -5.824 1.00 0.00 O ATOM 0 H GLU A 21 -14.825 4.073 -2.217 1.00 0.00 H new ATOM 0 HA GLU A 21 -15.942 2.676 -4.380 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.616 4.419 -3.817 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.353 3.296 -5.137 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -15.486 4.113 -6.191 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -15.622 5.303 -4.912 1.00 0.00 H new ATOM 286 N TRP A 22 -13.527 1.137 -2.819 1.00 0.00 N ATOM 287 CA TRP A 22 -12.809 -0.128 -2.709 1.00 0.00 C ATOM 288 C TRP A 22 -13.770 -1.311 -2.778 1.00 0.00 C ATOM 289 O TRP A 22 -13.396 -2.403 -3.206 1.00 0.00 O ATOM 290 CB TRP A 22 -12.015 -0.175 -1.403 1.00 0.00 C ATOM 291 CG TRP A 22 -11.092 -1.351 -1.309 1.00 0.00 C ATOM 292 CD1 TRP A 22 -11.240 -2.450 -0.513 1.00 0.00 C ATOM 293 CD2 TRP A 22 -9.875 -1.545 -2.040 1.00 0.00 C ATOM 294 NE1 TRP A 22 -10.191 -3.316 -0.704 1.00 0.00 N ATOM 295 CE2 TRP A 22 -9.339 -2.783 -1.637 1.00 0.00 C ATOM 296 CE3 TRP A 22 -9.186 -0.793 -2.996 1.00 0.00 C ATOM 297 CZ2 TRP A 22 -8.148 -3.284 -2.156 1.00 0.00 C ATOM 298 CZ3 TRP A 22 -8.004 -1.291 -3.511 1.00 0.00 C ATOM 299 CH2 TRP A 22 -7.496 -2.527 -3.091 1.00 0.00 C ATOM 0 H TRP A 22 -13.383 1.773 -2.035 1.00 0.00 H new ATOM 0 HA TRP A 22 -12.118 -0.198 -3.549 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -11.434 0.742 -1.307 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -12.711 -0.201 -0.564 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -12.062 -2.615 0.168 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -10.066 -4.210 -0.229 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -9.571 0.161 -3.326 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -7.753 -4.236 -1.832 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -7.463 -0.718 -4.249 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -6.571 -2.890 -3.514 1.00 0.00 H new ATOM 310 N ASP A 23 -15.009 -1.087 -2.351 1.00 0.00 N ATOM 311 CA ASP A 23 -16.023 -2.136 -2.363 1.00 0.00 C ATOM 312 C ASP A 23 -16.629 -2.292 -3.756 1.00 0.00 C ATOM 313 O ASP A 23 -17.071 -3.378 -4.132 1.00 0.00 O ATOM 314 CB ASP A 23 -17.122 -1.823 -1.346 1.00 0.00 C ATOM 315 CG ASP A 23 -17.548 -3.048 -0.561 1.00 0.00 C ATOM 316 OD1 ASP A 23 -17.299 -4.175 -1.038 1.00 0.00 O ATOM 317 OD2 ASP A 23 -18.131 -2.881 0.530 1.00 0.00 O ATOM 0 H ASP A 23 -15.335 -0.189 -1.993 1.00 0.00 H new ATOM 0 HA ASP A 23 -15.542 -3.075 -2.090 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -16.767 -1.058 -0.656 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -17.986 -1.409 -1.865 1.00 0.00 H new ATOM 322 N LEU A 24 -16.648 -1.201 -4.515 1.00 0.00 N ATOM 323 CA LEU A 24 -17.203 -1.219 -5.864 1.00 0.00 C ATOM 324 C LEU A 24 -16.107 -1.427 -6.908 1.00 0.00 C ATOM 325 O LEU A 24 -16.293 -1.115 -8.084 1.00 0.00 O ATOM 326 CB LEU A 24 -17.952 0.084 -6.149 1.00 0.00 C ATOM 327 CG LEU A 24 -18.773 0.629 -4.978 1.00 0.00 C ATOM 328 CD1 LEU A 24 -18.914 2.140 -5.083 1.00 0.00 C ATOM 329 CD2 LEU A 24 -20.140 -0.036 -4.933 1.00 0.00 C ATOM 0 H LEU A 24 -16.286 -0.294 -4.219 1.00 0.00 H new ATOM 0 HA LEU A 24 -17.901 -2.054 -5.927 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -17.229 0.842 -6.450 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -18.618 -0.076 -6.997 1.00 0.00 H new ATOM 0 HG LEU A 24 -18.248 0.399 -4.051 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -19.501 2.510 -4.242 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -17.926 2.600 -5.066 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -19.417 2.395 -6.016 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -20.711 0.363 -4.095 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -20.673 0.164 -5.863 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -20.017 -1.112 -4.809 1.00 0.00 H new ATOM 341 N LEU A 25 -14.967 -1.956 -6.473 1.00 0.00 N ATOM 342 CA LEU A 25 -13.848 -2.202 -7.375 1.00 0.00 C ATOM 343 C LEU A 25 -13.916 -3.612 -7.951 1.00 0.00 C ATOM 344 O LEU A 25 -14.785 -4.403 -7.582 1.00 0.00 O ATOM 345 CB LEU A 25 -12.519 -2.002 -6.643 1.00 0.00 C ATOM 346 CG LEU A 25 -12.020 -0.557 -6.590 1.00 0.00 C ATOM 347 CD1 LEU A 25 -10.822 -0.441 -5.660 1.00 0.00 C ATOM 348 CD2 LEU A 25 -11.664 -0.065 -7.985 1.00 0.00 C ATOM 0 H LEU A 25 -14.795 -2.222 -5.503 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.912 -1.488 -8.196 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -12.624 -2.372 -5.623 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.759 -2.615 -7.127 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.821 0.071 -6.198 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.480 0.594 -5.634 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.109 -0.753 -4.656 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.017 -1.080 -6.022 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -11.311 0.965 -7.929 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.879 -0.695 -8.404 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.546 -0.112 -8.623 1.00 0.00 H new ATOM 360 N ASP A 26 -12.994 -3.922 -8.857 1.00 0.00 N ATOM 361 CA ASP A 26 -12.949 -5.238 -9.483 1.00 0.00 C ATOM 362 C ASP A 26 -11.791 -6.063 -8.933 1.00 0.00 C ATOM 363 O ASP A 26 -10.941 -5.551 -8.205 1.00 0.00 O ATOM 364 CB ASP A 26 -12.816 -5.100 -11.001 1.00 0.00 C ATOM 365 CG ASP A 26 -14.163 -5.056 -11.697 1.00 0.00 C ATOM 366 OD1 ASP A 26 -14.875 -6.081 -11.678 1.00 0.00 O ATOM 367 OD2 ASP A 26 -14.505 -3.995 -12.261 1.00 0.00 O ATOM 0 H ASP A 26 -12.268 -3.279 -9.174 1.00 0.00 H new ATOM 0 HA ASP A 26 -13.881 -5.754 -9.252 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -12.260 -4.192 -11.233 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -12.236 -5.937 -11.390 1.00 0.00 H new ATOM 372 N SER A 27 -11.764 -7.345 -9.285 1.00 0.00 N ATOM 373 CA SER A 27 -10.711 -8.242 -8.826 1.00 0.00 C ATOM 374 C SER A 27 -9.343 -7.765 -9.304 1.00 0.00 C ATOM 375 O SER A 27 -8.335 -7.953 -8.622 1.00 0.00 O ATOM 376 CB SER A 27 -10.971 -9.665 -9.324 1.00 0.00 C ATOM 377 OG SER A 27 -11.690 -10.419 -8.363 1.00 0.00 O ATOM 0 H SER A 27 -12.460 -7.785 -9.887 1.00 0.00 H new ATOM 0 HA SER A 27 -10.716 -8.240 -7.736 1.00 0.00 H new ATOM 0 HB2 SER A 27 -11.533 -9.630 -10.257 1.00 0.00 H new ATOM 0 HB3 SER A 27 -10.023 -10.157 -9.541 1.00 0.00 H new ATOM 0 HG SER A 27 -11.845 -11.324 -8.706 1.00 0.00 H new ATOM 383 N SER A 28 -9.315 -7.148 -10.481 1.00 0.00 N ATOM 384 CA SER A 28 -8.070 -6.645 -11.050 1.00 0.00 C ATOM 385 C SER A 28 -7.616 -5.377 -10.332 1.00 0.00 C ATOM 386 O SER A 28 -6.421 -5.157 -10.136 1.00 0.00 O ATOM 387 CB SER A 28 -8.245 -6.364 -12.544 1.00 0.00 C ATOM 388 OG SER A 28 -7.079 -6.711 -13.269 1.00 0.00 O ATOM 0 H SER A 28 -10.140 -6.984 -11.059 1.00 0.00 H new ATOM 0 HA SER A 28 -7.304 -7.409 -10.918 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.096 -6.928 -12.926 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.470 -5.308 -12.695 1.00 0.00 H new ATOM 0 HG SER A 28 -7.218 -6.523 -14.221 1.00 0.00 H new ATOM 394 N GLN A 29 -8.579 -4.548 -9.942 1.00 0.00 N ATOM 395 CA GLN A 29 -8.278 -3.302 -9.245 1.00 0.00 C ATOM 396 C GLN A 29 -7.733 -3.580 -7.848 1.00 0.00 C ATOM 397 O GLN A 29 -6.761 -2.961 -7.416 1.00 0.00 O ATOM 398 CB GLN A 29 -9.531 -2.430 -9.152 1.00 0.00 C ATOM 399 CG GLN A 29 -10.226 -2.219 -10.487 1.00 0.00 C ATOM 400 CD GLN A 29 -9.590 -1.116 -11.309 1.00 0.00 C ATOM 401 OE1 GLN A 29 -9.862 0.130 -10.938 1.00 0.00 O flip ATOM 402 NE2 GLN A 29 -8.861 -1.380 -12.265 1.00 0.00 N flip ATOM 0 H GLN A 29 -9.573 -4.716 -10.096 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.516 -2.770 -9.814 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.232 -2.889 -8.455 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.258 -1.460 -8.736 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.203 -3.149 -11.055 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.275 -1.978 -10.312 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -8.679 -2.352 -12.515 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.439 -0.627 -12.808 1.00 0.00 H new ATOM 411 N LYS A 30 -8.367 -4.514 -7.147 1.00 0.00 N ATOM 412 CA LYS A 30 -7.947 -4.875 -5.798 1.00 0.00 C ATOM 413 C LYS A 30 -6.512 -5.394 -5.795 1.00 0.00 C ATOM 414 O LYS A 30 -5.784 -5.232 -4.816 1.00 0.00 O ATOM 415 CB LYS A 30 -8.890 -5.931 -5.214 1.00 0.00 C ATOM 416 CG LYS A 30 -9.778 -5.402 -4.099 1.00 0.00 C ATOM 417 CD LYS A 30 -10.933 -6.348 -3.813 1.00 0.00 C ATOM 418 CE LYS A 30 -12.210 -5.587 -3.496 1.00 0.00 C ATOM 419 NZ LYS A 30 -13.321 -6.502 -3.113 1.00 0.00 N ATOM 0 H LYS A 30 -9.174 -5.035 -7.491 1.00 0.00 H new ATOM 0 HA LYS A 30 -7.989 -3.980 -5.178 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.519 -6.326 -6.012 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.299 -6.763 -4.833 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.186 -5.265 -3.194 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.168 -4.423 -4.376 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.098 -6.994 -4.675 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.676 -6.995 -2.974 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.022 -4.885 -2.684 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.507 -4.999 -4.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.174 -5.944 -2.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.518 -7.156 -3.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.048 -7.045 -2.269 1.00 0.00 H new ATOM 433 N ARG A 31 -6.112 -6.019 -6.898 1.00 0.00 N ATOM 434 CA ARG A 31 -4.764 -6.562 -7.022 1.00 0.00 C ATOM 435 C ARG A 31 -3.789 -5.495 -7.508 1.00 0.00 C ATOM 436 O ARG A 31 -2.651 -5.423 -7.044 1.00 0.00 O ATOM 437 CB ARG A 31 -4.758 -7.751 -7.984 1.00 0.00 C ATOM 438 CG ARG A 31 -3.666 -8.766 -7.688 1.00 0.00 C ATOM 439 CD ARG A 31 -3.125 -9.391 -8.965 1.00 0.00 C ATOM 440 NE ARG A 31 -2.445 -10.658 -8.709 1.00 0.00 N ATOM 441 CZ ARG A 31 -1.951 -11.440 -9.665 1.00 0.00 C ATOM 442 NH1 ARG A 31 -2.057 -11.090 -10.941 1.00 0.00 N ATOM 443 NH2 ARG A 31 -1.346 -12.576 -9.346 1.00 0.00 N ATOM 0 H ARG A 31 -6.702 -6.162 -7.718 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.443 -6.899 -6.036 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.727 -8.249 -7.940 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.635 -7.383 -9.003 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.854 -8.281 -7.147 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.060 -9.547 -7.038 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.945 -9.555 -9.664 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.432 -8.698 -9.443 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.343 -10.961 -7.740 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.519 -10.217 -11.194 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.676 -11.694 -11.669 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.259 -12.850 -8.367 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.967 -13.175 -10.079 1.00 0.00 H new ATOM 457 N LEU A 32 -4.242 -4.668 -8.445 1.00 0.00 N ATOM 458 CA LEU A 32 -3.409 -3.605 -8.993 1.00 0.00 C ATOM 459 C LEU A 32 -3.095 -2.556 -7.932 1.00 0.00 C ATOM 460 O LEU A 32 -1.987 -2.023 -7.879 1.00 0.00 O ATOM 461 CB LEU A 32 -4.104 -2.949 -10.187 1.00 0.00 C ATOM 462 CG LEU A 32 -3.898 -3.661 -11.524 1.00 0.00 C ATOM 463 CD1 LEU A 32 -5.126 -3.505 -12.407 1.00 0.00 C ATOM 464 CD2 LEU A 32 -2.661 -3.123 -12.227 1.00 0.00 C ATOM 0 H LEU A 32 -5.181 -4.714 -8.840 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.471 -4.048 -9.326 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.173 -2.895 -9.982 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.745 -1.924 -10.279 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.749 -4.723 -11.330 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.961 -4.018 -13.354 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.992 -3.938 -11.906 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.307 -2.447 -12.595 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.529 -3.640 -13.177 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.781 -2.055 -12.409 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.785 -3.288 -11.599 1.00 0.00 H new ATOM 476 N TYR A 33 -4.079 -2.269 -7.088 1.00 0.00 N ATOM 477 CA TYR A 33 -3.909 -1.286 -6.024 1.00 0.00 C ATOM 478 C TYR A 33 -3.012 -1.831 -4.916 1.00 0.00 C ATOM 479 O TYR A 33 -2.390 -1.068 -4.178 1.00 0.00 O ATOM 480 CB TYR A 33 -5.268 -0.890 -5.446 1.00 0.00 C ATOM 481 CG TYR A 33 -5.217 0.334 -4.560 1.00 0.00 C ATOM 482 CD1 TYR A 33 -4.823 0.237 -3.231 1.00 0.00 C ATOM 483 CD2 TYR A 33 -5.561 1.587 -5.052 1.00 0.00 C ATOM 484 CE1 TYR A 33 -4.773 1.353 -2.418 1.00 0.00 C ATOM 485 CE2 TYR A 33 -5.513 2.709 -4.245 1.00 0.00 C ATOM 486 CZ TYR A 33 -5.119 2.586 -2.929 1.00 0.00 C ATOM 487 OH TYR A 33 -5.069 3.700 -2.123 1.00 0.00 O ATOM 0 H TYR A 33 -5.002 -2.702 -7.119 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.432 -0.404 -6.452 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -5.962 -0.706 -6.266 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.667 -1.727 -4.873 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -4.551 -0.727 -2.827 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -5.871 1.686 -6.082 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.464 1.260 -1.387 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -5.783 3.676 -4.643 1.00 0.00 H new ATOM 0 HH TYR A 33 -5.343 4.488 -2.637 1.00 0.00 H new ATOM 497 N GLU A 34 -2.951 -3.155 -4.807 1.00 0.00 N ATOM 498 CA GLU A 34 -2.129 -3.800 -3.788 1.00 0.00 C ATOM 499 C GLU A 34 -0.697 -3.988 -4.281 1.00 0.00 C ATOM 500 O GLU A 34 0.244 -4.012 -3.487 1.00 0.00 O ATOM 501 CB GLU A 34 -2.731 -5.153 -3.401 1.00 0.00 C ATOM 502 CG GLU A 34 -3.660 -5.084 -2.200 1.00 0.00 C ATOM 503 CD GLU A 34 -4.162 -6.450 -1.773 1.00 0.00 C ATOM 504 OE1 GLU A 34 -4.824 -7.121 -2.592 1.00 0.00 O ATOM 505 OE2 GLU A 34 -3.893 -6.847 -0.620 1.00 0.00 O ATOM 0 H GLU A 34 -3.460 -3.801 -5.410 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.108 -3.154 -2.910 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.281 -5.554 -4.253 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -1.923 -5.852 -3.185 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.136 -4.616 -1.366 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.511 -4.447 -2.440 1.00 0.00 H new ATOM 512 N GLU A 35 -0.540 -4.120 -5.594 1.00 0.00 N ATOM 513 CA GLU A 35 0.779 -4.306 -6.191 1.00 0.00 C ATOM 514 C GLU A 35 1.713 -3.157 -5.825 1.00 0.00 C ATOM 515 O GLU A 35 2.857 -3.377 -5.426 1.00 0.00 O ATOM 516 CB GLU A 35 0.661 -4.416 -7.713 1.00 0.00 C ATOM 517 CG GLU A 35 0.314 -5.814 -8.196 1.00 0.00 C ATOM 518 CD GLU A 35 1.457 -6.794 -8.017 1.00 0.00 C ATOM 519 OE1 GLU A 35 2.613 -6.340 -7.888 1.00 0.00 O ATOM 520 OE2 GLU A 35 1.196 -8.016 -8.004 1.00 0.00 O ATOM 0 H GLU A 35 -1.308 -4.102 -6.265 1.00 0.00 H new ATOM 0 HA GLU A 35 1.200 -5.231 -5.796 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.102 -3.720 -8.061 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.603 -4.108 -8.165 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -0.558 -6.176 -7.652 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.038 -5.772 -9.250 1.00 0.00 H new ATOM 527 N VAL A 36 1.217 -1.931 -5.961 1.00 0.00 N ATOM 528 CA VAL A 36 2.008 -0.748 -5.643 1.00 0.00 C ATOM 529 C VAL A 36 2.151 -0.572 -4.135 1.00 0.00 C ATOM 530 O VAL A 36 3.153 -0.041 -3.655 1.00 0.00 O ATOM 531 CB VAL A 36 1.381 0.525 -6.241 1.00 0.00 C ATOM 532 CG1 VAL A 36 1.388 0.460 -7.761 1.00 0.00 C ATOM 533 CG2 VAL A 36 -0.033 0.723 -5.713 1.00 0.00 C ATOM 0 H VAL A 36 0.272 -1.731 -6.289 1.00 0.00 H new ATOM 0 HA VAL A 36 2.994 -0.899 -6.083 1.00 0.00 H new ATOM 0 HB VAL A 36 1.981 1.382 -5.935 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.941 1.368 -8.166 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.414 0.371 -8.117 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.813 -0.406 -8.091 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.460 1.627 -6.147 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.647 -0.135 -5.986 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.006 0.819 -4.628 1.00 0.00 H new ATOM 543 N MET A 37 1.143 -1.021 -3.394 1.00 0.00 N ATOM 544 CA MET A 37 1.158 -0.913 -1.939 1.00 0.00 C ATOM 545 C MET A 37 2.293 -1.740 -1.342 1.00 0.00 C ATOM 546 O MET A 37 2.833 -1.402 -0.289 1.00 0.00 O ATOM 547 CB MET A 37 -0.182 -1.371 -1.360 1.00 0.00 C ATOM 548 CG MET A 37 -1.213 -0.258 -1.257 1.00 0.00 C ATOM 549 SD MET A 37 -1.633 0.148 0.450 1.00 0.00 S ATOM 550 CE MET A 37 -3.261 -0.587 0.581 1.00 0.00 C ATOM 0 H MET A 37 0.307 -1.462 -3.776 1.00 0.00 H new ATOM 0 HA MET A 37 1.321 0.133 -1.679 1.00 0.00 H new ATOM 0 HB2 MET A 37 -0.583 -2.170 -1.983 1.00 0.00 H new ATOM 0 HB3 MET A 37 -0.015 -1.793 -0.369 1.00 0.00 H new ATOM 0 HG2 MET A 37 -0.830 0.633 -1.754 1.00 0.00 H new ATOM 0 HG3 MET A 37 -2.117 -0.556 -1.788 1.00 0.00 H new ATOM 0 HE1 MET A 37 -3.388 -1.014 1.576 1.00 0.00 H new ATOM 0 HE2 MET A 37 -4.020 0.178 0.415 1.00 0.00 H new ATOM 0 HE3 MET A 37 -3.367 -1.372 -0.168 1.00 0.00 H new ATOM 560 N LEU A 38 2.650 -2.825 -2.023 1.00 0.00 N ATOM 561 CA LEU A 38 3.722 -3.700 -1.560 1.00 0.00 C ATOM 562 C LEU A 38 5.031 -2.931 -1.415 1.00 0.00 C ATOM 563 O LEU A 38 5.747 -3.084 -0.427 1.00 0.00 O ATOM 564 CB LEU A 38 3.909 -4.868 -2.530 1.00 0.00 C ATOM 565 CG LEU A 38 2.705 -5.802 -2.662 1.00 0.00 C ATOM 566 CD1 LEU A 38 2.607 -6.351 -4.077 1.00 0.00 C ATOM 567 CD2 LEU A 38 2.801 -6.937 -1.653 1.00 0.00 C ATOM 0 H LEU A 38 2.213 -3.119 -2.897 1.00 0.00 H new ATOM 0 HA LEU A 38 3.441 -4.089 -0.581 1.00 0.00 H new ATOM 0 HB2 LEU A 38 4.148 -4.467 -3.515 1.00 0.00 H new ATOM 0 HB3 LEU A 38 4.770 -5.454 -2.207 1.00 0.00 H new ATOM 0 HG LEU A 38 1.800 -5.231 -2.454 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.745 -7.013 -4.151 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.493 -5.526 -4.780 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.513 -6.908 -4.315 1.00 0.00 H new ATOM 0 HD21 LEU A 38 1.937 -7.593 -1.760 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.713 -7.507 -1.832 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.822 -6.526 -0.644 1.00 0.00 H new ATOM 579 N GLU A 39 5.336 -2.102 -2.408 1.00 0.00 N ATOM 580 CA GLU A 39 6.560 -1.309 -2.393 1.00 0.00 C ATOM 581 C GLU A 39 6.529 -0.282 -1.265 1.00 0.00 C ATOM 582 O GLU A 39 7.569 0.075 -0.710 1.00 0.00 O ATOM 583 CB GLU A 39 6.750 -0.605 -3.739 1.00 0.00 C ATOM 584 CG GLU A 39 7.858 -1.205 -4.588 1.00 0.00 C ATOM 585 CD GLU A 39 8.011 -0.509 -5.926 1.00 0.00 C ATOM 586 OE1 GLU A 39 7.061 -0.562 -6.733 1.00 0.00 O ATOM 587 OE2 GLU A 39 9.082 0.089 -6.165 1.00 0.00 O ATOM 0 H GLU A 39 4.753 -1.962 -3.233 1.00 0.00 H new ATOM 0 HA GLU A 39 7.400 -1.982 -2.221 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.814 -0.646 -4.296 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.969 0.448 -3.561 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.800 -1.147 -4.043 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.651 -2.262 -4.754 1.00 0.00 H new ATOM 594 N THR A 40 5.332 0.189 -0.930 1.00 0.00 N ATOM 595 CA THR A 40 5.169 1.174 0.133 1.00 0.00 C ATOM 596 C THR A 40 4.625 0.522 1.401 1.00 0.00 C ATOM 597 O THR A 40 3.692 1.031 2.023 1.00 0.00 O ATOM 598 CB THR A 40 4.234 2.295 -0.323 1.00 0.00 C ATOM 599 OG1 THR A 40 4.432 2.586 -1.695 1.00 0.00 O ATOM 600 CG2 THR A 40 4.420 3.582 0.451 1.00 0.00 C ATOM 0 H THR A 40 4.461 -0.095 -1.379 1.00 0.00 H new ATOM 0 HA THR A 40 6.148 1.597 0.357 1.00 0.00 H new ATOM 0 HB THR A 40 3.226 1.923 -0.140 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.824 3.304 -1.968 1.00 0.00 H new ATOM 0 HG21 THR A 40 3.726 4.335 0.077 1.00 0.00 H new ATOM 0 HG22 THR A 40 4.225 3.402 1.508 1.00 0.00 H new ATOM 0 HG23 THR A 40 5.443 3.937 0.326 1.00 0.00 H new ATOM 608 N TYR A 41 5.215 -0.608 1.778 1.00 0.00 N ATOM 609 CA TYR A 41 4.791 -1.329 2.973 1.00 0.00 C ATOM 610 C TYR A 41 5.819 -2.386 3.363 1.00 0.00 C ATOM 611 O TYR A 41 6.223 -2.475 4.523 1.00 0.00 O ATOM 612 CB TYR A 41 3.430 -1.987 2.739 1.00 0.00 C ATOM 613 CG TYR A 41 2.553 -2.019 3.971 1.00 0.00 C ATOM 614 CD1 TYR A 41 1.762 -0.930 4.313 1.00 0.00 C ATOM 615 CD2 TYR A 41 2.515 -3.140 4.792 1.00 0.00 C ATOM 616 CE1 TYR A 41 0.959 -0.955 5.438 1.00 0.00 C ATOM 617 CE2 TYR A 41 1.716 -3.173 5.918 1.00 0.00 C ATOM 618 CZ TYR A 41 0.939 -2.079 6.236 1.00 0.00 C ATOM 619 OH TYR A 41 0.141 -2.109 7.356 1.00 0.00 O ATOM 0 H TYR A 41 5.987 -1.044 1.274 1.00 0.00 H new ATOM 0 HA TYR A 41 4.706 -0.612 3.790 1.00 0.00 H new ATOM 0 HB2 TYR A 41 2.908 -1.451 1.946 1.00 0.00 H new ATOM 0 HB3 TYR A 41 3.585 -3.007 2.387 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.774 -0.048 3.689 1.00 0.00 H new ATOM 0 HD2 TYR A 41 3.120 -4.000 4.545 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.351 -0.099 5.690 1.00 0.00 H new ATOM 0 HE2 TYR A 41 1.700 -4.051 6.546 1.00 0.00 H new ATOM 0 HH TYR A 41 0.242 -2.973 7.807 1.00 0.00 H new ATOM 629 N GLN A 42 6.237 -3.185 2.388 1.00 0.00 N ATOM 630 CA GLN A 42 7.218 -4.238 2.631 1.00 0.00 C ATOM 631 C GLN A 42 8.619 -3.653 2.789 1.00 0.00 C ATOM 632 O GLN A 42 9.452 -4.199 3.510 1.00 0.00 O ATOM 633 CB GLN A 42 7.200 -5.253 1.484 1.00 0.00 C ATOM 634 CG GLN A 42 6.563 -6.582 1.859 1.00 0.00 C ATOM 635 CD GLN A 42 5.055 -6.570 1.704 1.00 0.00 C ATOM 636 OE1 GLN A 42 4.547 -7.395 0.795 1.00 0.00 O flip ATOM 637 NE2 GLN A 42 4.355 -5.827 2.392 1.00 0.00 N flip ATOM 0 H GLN A 42 5.913 -3.125 1.423 1.00 0.00 H new ATOM 0 HA GLN A 42 6.951 -4.743 3.559 1.00 0.00 H new ATOM 0 HB2 GLN A 42 6.659 -4.825 0.640 1.00 0.00 H new ATOM 0 HB3 GLN A 42 8.222 -5.431 1.151 1.00 0.00 H new ATOM 0 HG2 GLN A 42 6.982 -7.371 1.235 1.00 0.00 H new ATOM 0 HG3 GLN A 42 6.817 -6.824 2.891 1.00 0.00 H new ATOM 0 HE21 GLN A 42 4.788 -5.209 3.078 1.00 0.00 H new ATOM 0 HE22 GLN A 42 3.342 -5.829 2.276 1.00 0.00 H new ATOM 646 N ASN A 43 8.870 -2.539 2.108 1.00 0.00 N ATOM 647 CA ASN A 43 10.170 -1.881 2.174 1.00 0.00 C ATOM 648 C ASN A 43 10.205 -0.852 3.299 1.00 0.00 C ATOM 649 O ASN A 43 11.220 -0.692 3.976 1.00 0.00 O ATOM 650 CB ASN A 43 10.492 -1.207 0.840 1.00 0.00 C ATOM 651 CG ASN A 43 10.804 -2.210 -0.255 1.00 0.00 C ATOM 652 OD1 ASN A 43 11.964 -2.414 -0.613 1.00 0.00 O ATOM 653 ND2 ASN A 43 9.767 -2.841 -0.792 1.00 0.00 N ATOM 0 H ASN A 43 8.191 -2.074 1.505 1.00 0.00 H new ATOM 0 HA ASN A 43 10.923 -2.642 2.380 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.647 -0.591 0.534 1.00 0.00 H new ATOM 0 HB3 ASN A 43 11.343 -0.539 0.970 1.00 0.00 H new ATOM 0 HD21 ASN A 43 9.915 -3.527 -1.533 1.00 0.00 H new ATOM 0 HD22 ASN A 43 8.822 -2.640 -0.464 1.00 0.00 H new ATOM 660 N LEU A 44 9.090 -0.157 3.491 1.00 0.00 N ATOM 661 CA LEU A 44 8.990 0.858 4.534 1.00 0.00 C ATOM 662 C LEU A 44 10.043 1.944 4.341 1.00 0.00 C ATOM 663 O LEU A 44 11.121 1.892 4.935 1.00 0.00 O ATOM 664 CB LEU A 44 9.151 0.217 5.915 1.00 0.00 C ATOM 665 CG LEU A 44 7.864 -0.346 6.521 1.00 0.00 C ATOM 666 CD1 LEU A 44 8.174 -1.171 7.760 1.00 0.00 C ATOM 667 CD2 LEU A 44 6.897 0.779 6.856 1.00 0.00 C ATOM 0 H LEU A 44 8.242 -0.278 2.938 1.00 0.00 H new ATOM 0 HA LEU A 44 8.004 1.317 4.465 1.00 0.00 H new ATOM 0 HB2 LEU A 44 9.883 -0.588 5.842 1.00 0.00 H new ATOM 0 HB3 LEU A 44 9.562 0.960 6.598 1.00 0.00 H new ATOM 0 HG LEU A 44 7.393 -0.997 5.785 1.00 0.00 H new ATOM 0 HD11 LEU A 44 7.247 -1.563 8.177 1.00 0.00 H new ATOM 0 HD12 LEU A 44 8.830 -1.999 7.491 1.00 0.00 H new ATOM 0 HD13 LEU A 44 8.668 -0.543 8.501 1.00 0.00 H new ATOM 0 HD21 LEU A 44 5.987 0.361 7.286 1.00 0.00 H new ATOM 0 HD22 LEU A 44 7.360 1.455 7.575 1.00 0.00 H new ATOM 0 HD23 LEU A 44 6.650 1.329 5.948 1.00 0.00 H new ATOM 679 N THR A 45 9.724 2.928 3.508 1.00 0.00 N ATOM 680 CA THR A 45 10.642 4.030 3.237 1.00 0.00 C ATOM 681 C THR A 45 10.167 5.326 3.894 1.00 0.00 C ATOM 682 O THR A 45 10.858 6.343 3.844 1.00 0.00 O ATOM 683 CB THR A 45 10.788 4.237 1.728 1.00 0.00 C ATOM 684 OG1 THR A 45 10.733 2.997 1.044 1.00 0.00 O ATOM 685 CG2 THR A 45 12.082 4.918 1.340 1.00 0.00 C ATOM 0 H THR A 45 8.837 2.986 3.008 1.00 0.00 H new ATOM 0 HA THR A 45 11.611 3.768 3.662 1.00 0.00 H new ATOM 0 HB THR A 45 9.957 4.882 1.443 1.00 0.00 H new ATOM 0 HG1 THR A 45 10.826 3.150 0.081 1.00 0.00 H new ATOM 0 HG21 THR A 45 12.122 5.034 0.257 1.00 0.00 H new ATOM 0 HG22 THR A 45 12.133 5.899 1.812 1.00 0.00 H new ATOM 0 HG23 THR A 45 12.925 4.312 1.671 1.00 0.00 H new ATOM 693 N ASP A 46 8.986 5.286 4.509 1.00 0.00 N ATOM 694 CA ASP A 46 8.431 6.461 5.170 1.00 0.00 C ATOM 695 C ASP A 46 8.187 7.587 4.170 1.00 0.00 C ATOM 696 O ASP A 46 8.183 8.763 4.535 1.00 0.00 O ATOM 697 CB ASP A 46 9.371 6.942 6.279 1.00 0.00 C ATOM 698 CG ASP A 46 8.641 7.707 7.365 1.00 0.00 C ATOM 699 OD1 ASP A 46 8.351 8.903 7.156 1.00 0.00 O ATOM 700 OD2 ASP A 46 8.360 7.109 8.425 1.00 0.00 O ATOM 0 H ASP A 46 8.398 4.454 4.562 1.00 0.00 H new ATOM 0 HA ASP A 46 7.475 6.179 5.611 1.00 0.00 H new ATOM 0 HB2 ASP A 46 9.877 6.083 6.721 1.00 0.00 H new ATOM 0 HB3 ASP A 46 10.143 7.578 5.846 1.00 0.00 H new ATOM 705 N ILE A 47 7.980 7.219 2.907 1.00 0.00 N ATOM 706 CA ILE A 47 7.730 8.192 1.849 1.00 0.00 C ATOM 707 C ILE A 47 8.698 9.372 1.934 1.00 0.00 C ATOM 708 O ILE A 47 8.316 10.522 1.718 1.00 0.00 O ATOM 709 CB ILE A 47 6.282 8.712 1.910 1.00 0.00 C ATOM 710 CG1 ILE A 47 5.297 7.542 1.979 1.00 0.00 C ATOM 711 CG2 ILE A 47 5.981 9.598 0.710 1.00 0.00 C ATOM 712 CD1 ILE A 47 4.382 7.593 3.183 1.00 0.00 C ATOM 0 H ILE A 47 7.981 6.249 2.592 1.00 0.00 H new ATOM 0 HA ILE A 47 7.887 7.680 0.900 1.00 0.00 H new ATOM 0 HB ILE A 47 6.168 9.311 2.813 1.00 0.00 H new ATOM 0 HG12 ILE A 47 4.692 7.533 1.073 1.00 0.00 H new ATOM 0 HG13 ILE A 47 5.857 6.607 1.997 1.00 0.00 H new ATOM 0 HG21 ILE A 47 4.953 9.956 0.771 1.00 0.00 H new ATOM 0 HG22 ILE A 47 6.662 10.449 0.706 1.00 0.00 H new ATOM 0 HG23 ILE A 47 6.112 9.025 -0.208 1.00 0.00 H new ATOM 0 HD11 ILE A 47 3.711 6.734 3.167 1.00 0.00 H new ATOM 0 HD12 ILE A 47 4.979 7.571 4.095 1.00 0.00 H new ATOM 0 HD13 ILE A 47 3.796 8.511 3.156 1.00 0.00 H new ATOM 724 N GLY A 48 9.953 9.076 2.254 1.00 0.00 N ATOM 725 CA GLY A 48 10.956 10.120 2.365 1.00 0.00 C ATOM 726 C GLY A 48 10.645 11.109 3.470 1.00 0.00 C ATOM 727 O GLY A 48 10.539 10.733 4.637 1.00 0.00 O ATOM 0 H GLY A 48 10.294 8.133 2.438 1.00 0.00 H new ATOM 0 HA2 GLY A 48 11.929 9.666 2.552 1.00 0.00 H new ATOM 0 HA3 GLY A 48 11.029 10.651 1.416 1.00 0.00 H new ATOM 731 N TYR A 49 10.500 12.378 3.102 1.00 0.00 N ATOM 732 CA TYR A 49 10.200 13.425 4.071 1.00 0.00 C ATOM 733 C TYR A 49 9.355 14.526 3.437 1.00 0.00 C ATOM 734 O TYR A 49 9.612 14.946 2.309 1.00 0.00 O ATOM 735 CB TYR A 49 11.494 14.018 4.630 1.00 0.00 C ATOM 736 CG TYR A 49 11.286 14.882 5.853 1.00 0.00 C ATOM 737 CD1 TYR A 49 10.791 16.175 5.738 1.00 0.00 C ATOM 738 CD2 TYR A 49 11.583 14.403 7.123 1.00 0.00 C ATOM 739 CE1 TYR A 49 10.600 16.968 6.854 1.00 0.00 C ATOM 740 CE2 TYR A 49 11.395 15.190 8.244 1.00 0.00 C ATOM 741 CZ TYR A 49 10.903 16.470 8.103 1.00 0.00 C ATOM 742 OH TYR A 49 10.714 17.256 9.217 1.00 0.00 O ATOM 0 H TYR A 49 10.585 12.706 2.140 1.00 0.00 H new ATOM 0 HA TYR A 49 9.631 12.979 4.887 1.00 0.00 H new ATOM 0 HB2 TYR A 49 12.177 13.206 4.881 1.00 0.00 H new ATOM 0 HB3 TYR A 49 11.976 14.612 3.854 1.00 0.00 H new ATOM 0 HD1 TYR A 49 10.551 16.567 4.761 1.00 0.00 H new ATOM 0 HD2 TYR A 49 11.967 13.400 7.236 1.00 0.00 H new ATOM 0 HE1 TYR A 49 10.216 17.972 6.748 1.00 0.00 H new ATOM 0 HE2 TYR A 49 11.632 14.804 9.224 1.00 0.00 H new ATOM 0 HH TYR A 49 10.975 16.756 10.018 1.00 0.00 H new ATOM 752 N ASN A 50 8.347 14.987 4.169 1.00 0.00 N ATOM 753 CA ASN A 50 7.464 16.038 3.677 1.00 0.00 C ATOM 754 C ASN A 50 7.742 17.359 4.387 1.00 0.00 C ATOM 755 O ASN A 50 7.248 17.600 5.489 1.00 0.00 O ATOM 756 CB ASN A 50 6.000 15.639 3.873 1.00 0.00 C ATOM 757 CG ASN A 50 5.117 16.104 2.734 1.00 0.00 C ATOM 758 OD1 ASN A 50 4.610 15.297 1.955 1.00 0.00 O ATOM 759 ND2 ASN A 50 4.927 17.415 2.629 1.00 0.00 N ATOM 0 H ASN A 50 8.121 14.650 5.105 1.00 0.00 H new ATOM 0 HA ASN A 50 7.657 16.170 2.612 1.00 0.00 H new ATOM 0 HB2 ASN A 50 5.931 14.555 3.963 1.00 0.00 H new ATOM 0 HB3 ASN A 50 5.633 16.061 4.809 1.00 0.00 H new ATOM 0 HD21 ASN A 50 4.342 17.787 1.881 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.366 18.049 3.296 1.00 0.00 H new ATOM 766 N TRP A 51 8.537 18.212 3.750 1.00 0.00 N ATOM 767 CA TRP A 51 8.882 19.510 4.319 1.00 0.00 C ATOM 768 C TRP A 51 8.191 20.643 3.564 1.00 0.00 C ATOM 769 O TRP A 51 8.633 21.790 3.611 1.00 0.00 O ATOM 770 CB TRP A 51 10.397 19.715 4.288 1.00 0.00 C ATOM 771 CG TRP A 51 10.965 19.720 2.901 1.00 0.00 C ATOM 772 CD1 TRP A 51 11.315 18.631 2.156 1.00 0.00 C ATOM 773 CD2 TRP A 51 11.245 20.868 2.093 1.00 0.00 C ATOM 774 NE1 TRP A 51 11.797 19.032 0.934 1.00 0.00 N ATOM 775 CE2 TRP A 51 11.764 20.401 0.870 1.00 0.00 C ATOM 776 CE3 TRP A 51 11.107 22.246 2.284 1.00 0.00 C ATOM 777 CZ2 TRP A 51 12.145 21.263 -0.154 1.00 0.00 C ATOM 778 CZ3 TRP A 51 11.487 23.101 1.265 1.00 0.00 C ATOM 779 CH2 TRP A 51 12.000 22.607 0.060 1.00 0.00 C ATOM 0 H TRP A 51 8.955 18.028 2.838 1.00 0.00 H new ATOM 0 HA TRP A 51 8.537 19.526 5.353 1.00 0.00 H new ATOM 0 HB2 TRP A 51 10.639 20.659 4.776 1.00 0.00 H new ATOM 0 HB3 TRP A 51 10.876 18.925 4.867 1.00 0.00 H new ATOM 0 HD1 TRP A 51 11.226 17.605 2.480 1.00 0.00 H new ATOM 0 HE1 TRP A 51 12.126 18.412 0.194 1.00 0.00 H new ATOM 0 HE3 TRP A 51 10.711 22.636 3.210 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 12.541 20.885 -1.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 11.386 24.168 1.402 1.00 0.00 H new ATOM 0 HH2 TRP A 51 12.287 23.300 -0.717 1.00 0.00 H new ATOM 790 N GLN A 52 7.108 20.315 2.867 1.00 0.00 N ATOM 791 CA GLN A 52 6.361 21.308 2.104 1.00 0.00 C ATOM 792 C GLN A 52 4.940 21.453 2.640 1.00 0.00 C ATOM 793 O GLN A 52 3.969 21.382 1.887 1.00 0.00 O ATOM 794 CB GLN A 52 6.325 20.921 0.624 1.00 0.00 C ATOM 795 CG GLN A 52 7.704 20.742 0.008 1.00 0.00 C ATOM 796 CD GLN A 52 7.647 20.139 -1.381 1.00 0.00 C ATOM 797 OE1 GLN A 52 7.241 20.796 -2.340 1.00 0.00 O ATOM 798 NE2 GLN A 52 8.056 18.881 -1.497 1.00 0.00 N ATOM 0 H GLN A 52 6.728 19.370 2.815 1.00 0.00 H new ATOM 0 HA GLN A 52 6.867 22.267 2.210 1.00 0.00 H new ATOM 0 HB2 GLN A 52 5.763 19.993 0.513 1.00 0.00 H new ATOM 0 HB3 GLN A 52 5.785 21.689 0.069 1.00 0.00 H new ATOM 0 HG2 GLN A 52 8.205 21.709 -0.040 1.00 0.00 H new ATOM 0 HG3 GLN A 52 8.306 20.103 0.653 1.00 0.00 H new ATOM 0 HE21 GLN A 52 8.385 18.374 -0.675 1.00 0.00 H new ATOM 0 HE22 GLN A 52 8.041 18.422 -2.408 1.00 0.00 H new ATOM 807 N ASP A 53 4.827 21.656 3.949 1.00 0.00 N ATOM 808 CA ASP A 53 3.525 21.812 4.587 1.00 0.00 C ATOM 809 C ASP A 53 3.192 23.287 4.795 1.00 0.00 C ATOM 810 O ASP A 53 2.456 23.643 5.715 1.00 0.00 O ATOM 811 CB ASP A 53 3.501 21.078 5.930 1.00 0.00 C ATOM 812 CG ASP A 53 2.954 19.670 5.809 1.00 0.00 C ATOM 813 OD1 ASP A 53 3.088 19.071 4.721 1.00 0.00 O ATOM 814 OD2 ASP A 53 2.389 19.165 6.803 1.00 0.00 O ATOM 0 H ASP A 53 5.620 21.716 4.587 1.00 0.00 H new ATOM 0 HA ASP A 53 2.772 21.378 3.929 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.511 21.039 6.338 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.893 21.641 6.638 1.00 0.00 H new ATOM 819 N HIS A 54 3.737 24.141 3.933 1.00 0.00 N ATOM 820 CA HIS A 54 3.497 25.577 4.024 1.00 0.00 C ATOM 821 C HIS A 54 2.648 26.059 2.852 1.00 0.00 C ATOM 822 O HIS A 54 2.231 25.268 2.006 1.00 0.00 O ATOM 823 CB HIS A 54 4.824 26.336 4.055 1.00 0.00 C ATOM 824 CG HIS A 54 5.570 26.186 5.344 1.00 0.00 C ATOM 825 ND1 HIS A 54 6.525 27.086 5.771 1.00 0.00 N ATOM 826 CD2 HIS A 54 5.497 25.234 6.305 1.00 0.00 C ATOM 827 CE1 HIS A 54 7.008 26.693 6.936 1.00 0.00 C ATOM 828 NE2 HIS A 54 6.401 25.573 7.283 1.00 0.00 N ATOM 0 H HIS A 54 4.347 23.863 3.164 1.00 0.00 H new ATOM 0 HA HIS A 54 2.954 25.773 4.949 1.00 0.00 H new ATOM 0 HB2 HIS A 54 5.453 25.984 3.238 1.00 0.00 H new ATOM 0 HB3 HIS A 54 4.632 27.394 3.877 1.00 0.00 H new ATOM 0 HD2 HIS A 54 4.849 24.370 6.303 1.00 0.00 H new ATOM 0 HE1 HIS A 54 7.770 27.202 7.508 1.00 0.00 H new ATOM 0 HE2 HIS A 54 6.575 25.045 8.138 1.00 0.00 H new ATOM 836 N HIS A 55 2.395 27.364 2.809 1.00 0.00 N ATOM 837 CA HIS A 55 1.595 27.952 1.741 1.00 0.00 C ATOM 838 C HIS A 55 2.453 28.839 0.843 1.00 0.00 C ATOM 839 O HIS A 55 2.514 30.054 1.030 1.00 0.00 O ATOM 840 CB HIS A 55 0.442 28.767 2.329 1.00 0.00 C ATOM 841 CG HIS A 55 -0.735 28.888 1.411 1.00 0.00 C ATOM 842 ND1 HIS A 55 -2.025 29.071 1.861 1.00 0.00 N ATOM 843 CD2 HIS A 55 -0.812 28.850 0.060 1.00 0.00 C ATOM 844 CE1 HIS A 55 -2.845 29.141 0.828 1.00 0.00 C ATOM 845 NE2 HIS A 55 -2.134 29.010 -0.277 1.00 0.00 N ATOM 0 H HIS A 55 2.732 28.033 3.501 1.00 0.00 H new ATOM 0 HA HIS A 55 1.188 27.141 1.138 1.00 0.00 H new ATOM 0 HB2 HIS A 55 0.119 28.304 3.261 1.00 0.00 H new ATOM 0 HB3 HIS A 55 0.803 29.765 2.577 1.00 0.00 H new ATOM 0 HD2 HIS A 55 0.012 28.718 -0.625 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -3.915 29.281 0.878 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -2.506 29.025 -1.227 1.00 0.00 H new ATOM 853 N ILE A 56 3.112 28.222 -0.133 1.00 0.00 N ATOM 854 CA ILE A 56 3.965 28.955 -1.060 1.00 0.00 C ATOM 855 C ILE A 56 4.019 28.263 -2.419 1.00 0.00 C ATOM 856 O ILE A 56 4.765 27.302 -2.609 1.00 0.00 O ATOM 857 CB ILE A 56 5.396 29.110 -0.505 1.00 0.00 C ATOM 858 CG1 ILE A 56 6.260 29.926 -1.470 1.00 0.00 C ATOM 859 CG2 ILE A 56 6.019 27.746 -0.248 1.00 0.00 C ATOM 860 CD1 ILE A 56 5.849 31.379 -1.570 1.00 0.00 C ATOM 0 H ILE A 56 3.071 27.217 -0.302 1.00 0.00 H new ATOM 0 HA ILE A 56 3.528 29.946 -1.182 1.00 0.00 H new ATOM 0 HB ILE A 56 5.343 29.646 0.443 1.00 0.00 H new ATOM 0 HG12 ILE A 56 7.300 29.873 -1.147 1.00 0.00 H new ATOM 0 HG13 ILE A 56 6.210 29.474 -2.461 1.00 0.00 H new ATOM 0 HG21 ILE A 56 7.028 27.875 0.143 1.00 0.00 H new ATOM 0 HG22 ILE A 56 5.415 27.201 0.478 1.00 0.00 H new ATOM 0 HG23 ILE A 56 6.060 27.183 -1.181 1.00 0.00 H new ATOM 0 HD11 ILE A 56 6.505 31.895 -2.271 1.00 0.00 H new ATOM 0 HD12 ILE A 56 4.819 31.442 -1.922 1.00 0.00 H new ATOM 0 HD13 ILE A 56 5.926 31.847 -0.589 1.00 0.00 H new ATOM 872 N GLU A 57 3.223 28.757 -3.360 1.00 0.00 N ATOM 873 CA GLU A 57 3.180 28.186 -4.702 1.00 0.00 C ATOM 874 C GLU A 57 4.096 28.954 -5.650 1.00 0.00 C ATOM 875 O GLU A 57 4.641 28.386 -6.595 1.00 0.00 O ATOM 876 CB GLU A 57 1.747 28.198 -5.238 1.00 0.00 C ATOM 877 CG GLU A 57 0.896 27.049 -4.724 1.00 0.00 C ATOM 878 CD GLU A 57 0.012 26.450 -5.802 1.00 0.00 C ATOM 879 OE1 GLU A 57 -1.119 26.946 -5.985 1.00 0.00 O ATOM 880 OE2 GLU A 57 0.452 25.486 -6.462 1.00 0.00 O ATOM 0 H GLU A 57 2.599 29.551 -3.219 1.00 0.00 H new ATOM 0 HA GLU A 57 3.530 27.155 -4.643 1.00 0.00 H new ATOM 0 HB2 GLU A 57 1.273 29.141 -4.964 1.00 0.00 H new ATOM 0 HB3 GLU A 57 1.775 28.160 -6.327 1.00 0.00 H new ATOM 0 HG2 GLU A 57 1.546 26.273 -4.320 1.00 0.00 H new ATOM 0 HG3 GLU A 57 0.272 27.403 -3.903 1.00 0.00 H new ATOM 887 N GLU A 58 4.258 30.248 -5.388 1.00 0.00 N ATOM 888 CA GLU A 58 5.107 31.102 -6.215 1.00 0.00 C ATOM 889 C GLU A 58 4.542 31.236 -7.624 1.00 0.00 C ATOM 890 O GLU A 58 3.982 32.272 -7.984 1.00 0.00 O ATOM 891 CB GLU A 58 6.535 30.548 -6.270 1.00 0.00 C ATOM 892 CG GLU A 58 7.485 31.400 -7.095 1.00 0.00 C ATOM 893 CD GLU A 58 8.682 31.880 -6.296 1.00 0.00 C ATOM 894 OE1 GLU A 58 8.495 32.284 -5.130 1.00 0.00 O ATOM 895 OE2 GLU A 58 9.808 31.853 -6.839 1.00 0.00 O ATOM 0 H GLU A 58 3.811 30.730 -4.608 1.00 0.00 H new ATOM 0 HA GLU A 58 5.130 32.092 -5.760 1.00 0.00 H new ATOM 0 HB2 GLU A 58 6.923 30.465 -5.255 1.00 0.00 H new ATOM 0 HB3 GLU A 58 6.510 29.541 -6.685 1.00 0.00 H new ATOM 0 HG2 GLU A 58 7.833 30.824 -7.952 1.00 0.00 H new ATOM 0 HG3 GLU A 58 6.946 32.262 -7.488 1.00 0.00 H new ATOM 902 N SER A 59 4.692 30.184 -8.417 1.00 0.00 N ATOM 903 CA SER A 59 4.196 30.181 -9.788 1.00 0.00 C ATOM 904 C SER A 59 2.682 30.363 -9.820 1.00 0.00 C ATOM 905 O SER A 59 1.928 29.392 -9.744 1.00 0.00 O ATOM 906 CB SER A 59 4.579 28.875 -10.488 1.00 0.00 C ATOM 907 OG SER A 59 5.924 28.522 -10.210 1.00 0.00 O ATOM 0 H SER A 59 5.154 29.320 -8.135 1.00 0.00 H new ATOM 0 HA SER A 59 4.655 31.017 -10.316 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.915 28.075 -10.161 1.00 0.00 H new ATOM 0 HB3 SER A 59 4.443 28.982 -11.564 1.00 0.00 H new ATOM 0 HG SER A 59 6.143 27.683 -10.667 1.00 0.00 H new ATOM 913 N GLY A 60 2.244 31.612 -9.933 1.00 0.00 N ATOM 914 CA GLY A 60 0.821 31.898 -9.973 1.00 0.00 C ATOM 915 C GLY A 60 0.124 31.565 -8.667 1.00 0.00 C ATOM 916 O GLY A 60 -0.567 30.551 -8.571 1.00 0.00 O ATOM 0 H GLY A 60 2.848 32.431 -9.998 1.00 0.00 H new ATOM 0 HA2 GLY A 60 0.672 32.953 -10.202 1.00 0.00 H new ATOM 0 HA3 GLY A 60 0.362 31.329 -10.781 1.00 0.00 H new ATOM 920 N PRO A 61 0.288 32.408 -7.633 1.00 0.00 N ATOM 921 CA PRO A 61 -0.338 32.186 -6.326 1.00 0.00 C ATOM 922 C PRO A 61 -1.845 31.982 -6.432 1.00 0.00 C ATOM 923 O PRO A 61 -2.393 31.896 -7.530 1.00 0.00 O ATOM 924 CB PRO A 61 -0.026 33.471 -5.555 1.00 0.00 C ATOM 925 CG PRO A 61 1.196 34.018 -6.206 1.00 0.00 C ATOM 926 CD PRO A 61 1.095 33.642 -7.658 1.00 0.00 C ATOM 0 HA PRO A 61 0.039 31.284 -5.844 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -0.854 34.177 -5.612 1.00 0.00 H new ATOM 0 HB3 PRO A 61 0.147 33.266 -4.498 1.00 0.00 H new ATOM 0 HG2 PRO A 61 1.251 35.100 -6.086 1.00 0.00 H new ATOM 0 HG3 PRO A 61 2.097 33.601 -5.757 1.00 0.00 H new ATOM 0 HD2 PRO A 61 0.614 34.425 -8.244 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.077 33.472 -8.099 1.00 0.00 H new ATOM 934 N SER A 62 -2.510 31.906 -5.283 1.00 0.00 N ATOM 935 CA SER A 62 -3.955 31.712 -5.248 1.00 0.00 C ATOM 936 C SER A 62 -4.523 32.105 -3.888 1.00 0.00 C ATOM 937 O SER A 62 -3.836 32.026 -2.870 1.00 0.00 O ATOM 938 CB SER A 62 -4.303 30.255 -5.558 1.00 0.00 C ATOM 939 OG SER A 62 -5.468 30.168 -6.359 1.00 0.00 O ATOM 0 H SER A 62 -2.071 31.976 -4.365 1.00 0.00 H new ATOM 0 HA SER A 62 -4.402 32.354 -6.008 1.00 0.00 H new ATOM 0 HB2 SER A 62 -3.468 29.780 -6.073 1.00 0.00 H new ATOM 0 HB3 SER A 62 -4.456 29.709 -4.627 1.00 0.00 H new ATOM 0 HG SER A 62 -5.668 29.227 -6.544 1.00 0.00 H new ATOM 945 N SER A 63 -5.784 32.528 -3.879 1.00 0.00 N ATOM 946 CA SER A 63 -6.445 32.933 -2.644 1.00 0.00 C ATOM 947 C SER A 63 -6.710 31.728 -1.748 1.00 0.00 C ATOM 948 O SER A 63 -6.646 31.827 -0.523 1.00 0.00 O ATOM 949 CB SER A 63 -7.760 33.650 -2.957 1.00 0.00 C ATOM 950 OG SER A 63 -8.302 33.207 -4.189 1.00 0.00 O ATOM 0 H SER A 63 -6.367 32.599 -4.713 1.00 0.00 H new ATOM 0 HA SER A 63 -5.783 33.618 -2.114 1.00 0.00 H new ATOM 0 HB2 SER A 63 -8.476 33.469 -2.155 1.00 0.00 H new ATOM 0 HB3 SER A 63 -7.591 34.726 -2.997 1.00 0.00 H new ATOM 0 HG SER A 63 -9.143 33.679 -4.365 1.00 0.00 H new ATOM 956 N GLY A 64 -7.009 30.591 -2.368 1.00 0.00 N ATOM 957 CA GLY A 64 -7.281 29.383 -1.611 1.00 0.00 C ATOM 958 C GLY A 64 -6.156 28.371 -1.711 1.00 0.00 C ATOM 959 O GLY A 64 -6.449 27.179 -1.940 1.00 0.00 O ATOM 960 OXT GLY A 64 -4.982 28.770 -1.563 1.00 0.00 O ATOM 0 H GLY A 64 -7.068 30.485 -3.381 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -7.441 29.642 -0.564 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -8.205 28.932 -1.972 1.00 0.00 H new TER 964 GLY A 64