USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=23 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 USER MOD Single : A 3 SER OG : rot 111:sc= 0.126 USER MOD Single : A 5 SER OG : rot 180:sc= -0.33 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0191 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.156 X(o=-0.16,f=-0.36) USER MOD Single : A 15 MET CE :methyl -176:sc= 0 (180deg=-0.0214) USER MOD Single : A 16 ASN :FLIP amide:sc= -2.78! F(o=-3.5,f=-2.8!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 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 F(o=-0.7,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 150:sc= 0 USER MOD Single : A 37 MET CE :methyl 152:sc= -0.126 (180deg=-0.611) USER MOD Single : A 40 THR OG1 : rot 75:sc= 1.26 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 43 ASN :FLIP amide:sc= -1.61 F(o=-2.8,f=-1.6) USER MOD Single : A 45 THR OG1 : rot 180:sc=-0.00597 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 ASN :FLIP amide:sc= -0.0146 F(o=-0.91,f=-0.015) USER MOD Single : A 52 GLN : amide:sc= 0.0887 X(o=0.089,f=0) USER MOD Single : A 54 HIS : no HD1:sc= -1.63 X(o=-1.6,f=-1.6) USER MOD Single : A 55 HIS : no HD1:sc= -0.451 X(o=-0.45,f=-0.23) USER MOD Single : A 59 SER OG : rot 16:sc= 0.42 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -30.964 29.507 -12.691 1.00 0.00 N ATOM 2 CA GLY A 1 -30.861 28.487 -13.771 1.00 0.00 C ATOM 3 C GLY A 1 -29.428 28.076 -14.046 1.00 0.00 C ATOM 4 O GLY A 1 -29.117 26.886 -14.105 1.00 0.00 O ATOM 0 H1 GLY A 1 -31.963 29.754 -12.541 1.00 0.00 H new ATOM 0 H2 GLY A 1 -30.567 29.122 -11.810 1.00 0.00 H new ATOM 0 H3 GLY A 1 -30.434 30.359 -12.966 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -31.441 27.607 -13.492 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -31.304 28.884 -14.685 1.00 0.00 H new ATOM 10 N SER A 2 -28.553 29.062 -14.215 1.00 0.00 N ATOM 11 CA SER A 2 -27.145 28.797 -14.486 1.00 0.00 C ATOM 12 C SER A 2 -26.308 28.962 -13.222 1.00 0.00 C ATOM 13 O SER A 2 -26.795 29.449 -12.202 1.00 0.00 O ATOM 14 CB SER A 2 -26.630 29.735 -15.579 1.00 0.00 C ATOM 15 OG SER A 2 -26.580 31.075 -15.123 1.00 0.00 O ATOM 0 H SER A 2 -28.794 30.052 -14.169 1.00 0.00 H new ATOM 0 HA SER A 2 -27.054 27.766 -14.829 1.00 0.00 H new ATOM 0 HB2 SER A 2 -25.636 29.418 -15.895 1.00 0.00 H new ATOM 0 HB3 SER A 2 -27.278 29.670 -16.453 1.00 0.00 H new ATOM 0 HG SER A 2 -26.246 31.653 -15.841 1.00 0.00 H new ATOM 21 N SER A 3 -25.046 28.554 -13.296 1.00 0.00 N ATOM 22 CA SER A 3 -24.140 28.657 -12.158 1.00 0.00 C ATOM 23 C SER A 3 -22.700 28.391 -12.582 1.00 0.00 C ATOM 24 O SER A 3 -21.873 29.302 -12.614 1.00 0.00 O ATOM 25 CB SER A 3 -24.551 27.672 -11.061 1.00 0.00 C ATOM 26 OG SER A 3 -24.749 26.372 -11.592 1.00 0.00 O ATOM 0 H SER A 3 -24.627 28.149 -14.133 1.00 0.00 H new ATOM 0 HA SER A 3 -24.203 29.673 -11.767 1.00 0.00 H new ATOM 0 HB2 SER A 3 -23.782 27.640 -10.289 1.00 0.00 H new ATOM 0 HB3 SER A 3 -25.468 28.017 -10.583 1.00 0.00 H new ATOM 0 HG SER A 3 -24.041 25.776 -11.269 1.00 0.00 H new ATOM 32 N GLY A 4 -22.407 27.136 -12.908 1.00 0.00 N ATOM 33 CA GLY A 4 -21.066 26.772 -13.327 1.00 0.00 C ATOM 34 C GLY A 4 -20.166 26.431 -12.155 1.00 0.00 C ATOM 35 O GLY A 4 -19.697 27.320 -11.444 1.00 0.00 O ATOM 0 H GLY A 4 -23.074 26.365 -12.889 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -21.119 25.918 -14.002 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -20.628 27.596 -13.890 1.00 0.00 H new ATOM 39 N SER A 5 -19.927 25.140 -11.953 1.00 0.00 N ATOM 40 CA SER A 5 -19.078 24.682 -10.859 1.00 0.00 C ATOM 41 C SER A 5 -18.466 23.322 -11.178 1.00 0.00 C ATOM 42 O SER A 5 -18.710 22.754 -12.242 1.00 0.00 O ATOM 43 CB SER A 5 -19.883 24.602 -9.561 1.00 0.00 C ATOM 44 OG SER A 5 -20.694 25.752 -9.391 1.00 0.00 O ATOM 0 H SER A 5 -20.309 24.392 -12.532 1.00 0.00 H new ATOM 0 HA SER A 5 -18.270 25.402 -10.733 1.00 0.00 H new ATOM 0 HB2 SER A 5 -20.509 23.710 -9.573 1.00 0.00 H new ATOM 0 HB3 SER A 5 -19.204 24.504 -8.714 1.00 0.00 H new ATOM 0 HG SER A 5 -21.199 25.675 -8.555 1.00 0.00 H new ATOM 50 N SER A 6 -17.669 22.804 -10.248 1.00 0.00 N ATOM 51 CA SER A 6 -17.024 21.510 -10.430 1.00 0.00 C ATOM 52 C SER A 6 -16.588 20.926 -9.089 1.00 0.00 C ATOM 53 O SER A 6 -16.053 21.635 -8.236 1.00 0.00 O ATOM 54 CB SER A 6 -15.814 21.647 -11.357 1.00 0.00 C ATOM 55 OG SER A 6 -14.815 22.466 -10.774 1.00 0.00 O ATOM 0 H SER A 6 -17.455 23.261 -9.362 1.00 0.00 H new ATOM 0 HA SER A 6 -17.747 20.832 -10.884 1.00 0.00 H new ATOM 0 HB2 SER A 6 -15.402 20.661 -11.570 1.00 0.00 H new ATOM 0 HB3 SER A 6 -16.128 22.074 -12.310 1.00 0.00 H new ATOM 0 HG SER A 6 -14.052 22.536 -11.385 1.00 0.00 H new ATOM 61 N GLY A 7 -16.822 19.630 -8.911 1.00 0.00 N ATOM 62 CA GLY A 7 -16.449 18.973 -7.672 1.00 0.00 C ATOM 63 C GLY A 7 -16.968 17.551 -7.592 1.00 0.00 C ATOM 64 O GLY A 7 -17.639 17.182 -6.629 1.00 0.00 O ATOM 0 H GLY A 7 -17.263 19.023 -9.602 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -15.363 18.966 -7.581 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -16.836 19.546 -6.829 1.00 0.00 H new ATOM 68 N VAL A 8 -16.658 16.752 -8.607 1.00 0.00 N ATOM 69 CA VAL A 8 -17.097 15.363 -8.649 1.00 0.00 C ATOM 70 C VAL A 8 -16.071 14.481 -9.351 1.00 0.00 C ATOM 71 O VAL A 8 -15.320 14.948 -10.208 1.00 0.00 O ATOM 72 CB VAL A 8 -18.453 15.223 -9.367 1.00 0.00 C ATOM 73 CG1 VAL A 8 -19.561 15.864 -8.547 1.00 0.00 C ATOM 74 CG2 VAL A 8 -18.385 15.836 -10.758 1.00 0.00 C ATOM 0 H VAL A 8 -16.104 17.043 -9.412 1.00 0.00 H new ATOM 0 HA VAL A 8 -17.206 15.036 -7.615 1.00 0.00 H new ATOM 0 HB VAL A 8 -18.680 14.162 -9.473 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -20.511 15.755 -9.071 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -19.624 15.375 -7.575 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -19.344 16.923 -8.407 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -19.351 15.728 -11.251 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -18.135 16.894 -10.678 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -17.620 15.326 -11.344 1.00 0.00 H new ATOM 84 N THR A 9 -16.044 13.204 -8.984 1.00 0.00 N ATOM 85 CA THR A 9 -15.109 12.256 -9.579 1.00 0.00 C ATOM 86 C THR A 9 -15.519 10.820 -9.268 1.00 0.00 C ATOM 87 O THR A 9 -15.091 10.245 -8.268 1.00 0.00 O ATOM 88 CB THR A 9 -13.689 12.518 -9.072 1.00 0.00 C ATOM 89 OG1 THR A 9 -13.713 13.300 -7.891 1.00 0.00 O ATOM 90 CG2 THR A 9 -12.817 13.235 -10.080 1.00 0.00 C ATOM 0 H THR A 9 -16.659 12.802 -8.277 1.00 0.00 H new ATOM 0 HA THR A 9 -15.130 12.394 -10.660 1.00 0.00 H new ATOM 0 HB THR A 9 -13.264 11.532 -8.883 1.00 0.00 H new ATOM 0 HG1 THR A 9 -12.796 13.455 -7.582 1.00 0.00 H new ATOM 0 HG21 THR A 9 -11.824 13.390 -9.657 1.00 0.00 H new ATOM 0 HG22 THR A 9 -12.737 12.633 -10.985 1.00 0.00 H new ATOM 0 HG23 THR A 9 -13.261 14.200 -10.324 1.00 0.00 H new ATOM 98 N TYR A 10 -16.351 10.248 -10.133 1.00 0.00 N ATOM 99 CA TYR A 10 -16.819 8.879 -9.952 1.00 0.00 C ATOM 100 C TYR A 10 -16.090 7.926 -10.894 1.00 0.00 C ATOM 101 O TYR A 10 -15.892 6.754 -10.576 1.00 0.00 O ATOM 102 CB TYR A 10 -18.328 8.798 -10.190 1.00 0.00 C ATOM 103 CG TYR A 10 -19.054 7.930 -9.187 1.00 0.00 C ATOM 104 CD1 TYR A 10 -18.780 8.026 -7.829 1.00 0.00 C ATOM 105 CD2 TYR A 10 -20.015 7.015 -9.600 1.00 0.00 C ATOM 106 CE1 TYR A 10 -19.442 7.234 -6.910 1.00 0.00 C ATOM 107 CE2 TYR A 10 -20.682 6.221 -8.687 1.00 0.00 C ATOM 108 CZ TYR A 10 -20.392 6.333 -7.343 1.00 0.00 C ATOM 109 OH TYR A 10 -21.053 5.544 -6.431 1.00 0.00 O ATOM 0 H TYR A 10 -16.715 10.711 -10.966 1.00 0.00 H new ATOM 0 HA TYR A 10 -16.605 8.580 -8.926 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -18.747 9.804 -10.158 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -18.509 8.409 -11.192 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -18.038 8.731 -7.485 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -20.244 6.923 -10.651 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -19.216 7.320 -5.857 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -21.427 5.516 -9.024 1.00 0.00 H new ATOM 0 HH TYR A 10 -21.690 4.965 -6.900 1.00 0.00 H new ATOM 119 N ASP A 11 -15.693 8.439 -12.055 1.00 0.00 N ATOM 120 CA ASP A 11 -14.986 7.634 -13.045 1.00 0.00 C ATOM 121 C ASP A 11 -13.637 8.258 -13.388 1.00 0.00 C ATOM 122 O ASP A 11 -13.248 8.319 -14.555 1.00 0.00 O ATOM 123 CB ASP A 11 -15.833 7.489 -14.311 1.00 0.00 C ATOM 124 CG ASP A 11 -17.068 6.639 -14.086 1.00 0.00 C ATOM 125 OD1 ASP A 11 -17.037 5.773 -13.186 1.00 0.00 O ATOM 126 OD2 ASP A 11 -18.067 6.839 -14.809 1.00 0.00 O ATOM 0 H ASP A 11 -15.849 9.408 -12.333 1.00 0.00 H new ATOM 0 HA ASP A 11 -14.811 6.646 -12.619 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -16.134 8.477 -14.659 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -15.228 7.044 -15.101 1.00 0.00 H new ATOM 131 N ASP A 12 -12.927 8.721 -12.365 1.00 0.00 N ATOM 132 CA ASP A 12 -11.622 9.340 -12.557 1.00 0.00 C ATOM 133 C ASP A 12 -10.937 9.582 -11.218 1.00 0.00 C ATOM 134 O ASP A 12 -11.076 10.649 -10.622 1.00 0.00 O ATOM 135 CB ASP A 12 -11.765 10.664 -13.309 1.00 0.00 C ATOM 136 CG ASP A 12 -11.606 10.499 -14.807 1.00 0.00 C ATOM 137 OD1 ASP A 12 -10.654 9.812 -15.231 1.00 0.00 O ATOM 138 OD2 ASP A 12 -12.435 11.057 -15.557 1.00 0.00 O ATOM 0 H ASP A 12 -13.234 8.679 -11.393 1.00 0.00 H new ATOM 0 HA ASP A 12 -11.009 8.658 -13.147 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -12.743 11.096 -13.096 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -11.019 11.369 -12.943 1.00 0.00 H new ATOM 143 N VAL A 13 -10.196 8.585 -10.749 1.00 0.00 N ATOM 144 CA VAL A 13 -9.492 8.697 -9.479 1.00 0.00 C ATOM 145 C VAL A 13 -8.099 8.075 -9.553 1.00 0.00 C ATOM 146 O VAL A 13 -7.470 7.820 -8.526 1.00 0.00 O ATOM 147 CB VAL A 13 -10.285 8.025 -8.343 1.00 0.00 C ATOM 148 CG1 VAL A 13 -11.625 8.717 -8.145 1.00 0.00 C ATOM 149 CG2 VAL A 13 -10.477 6.543 -8.624 1.00 0.00 C ATOM 0 H VAL A 13 -10.068 7.693 -11.228 1.00 0.00 H new ATOM 0 HA VAL A 13 -9.392 9.762 -9.268 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.712 8.122 -7.421 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -12.171 8.228 -7.338 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -11.460 9.764 -7.889 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -12.206 8.656 -9.065 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.040 6.088 -7.809 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -11.025 6.418 -9.558 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -9.504 6.059 -8.707 1.00 0.00 H new ATOM 159 N HIS A 14 -7.620 7.836 -10.773 1.00 0.00 N ATOM 160 CA HIS A 14 -6.300 7.248 -10.980 1.00 0.00 C ATOM 161 C HIS A 14 -6.108 5.993 -10.128 1.00 0.00 C ATOM 162 O HIS A 14 -6.471 4.892 -10.542 1.00 0.00 O ATOM 163 CB HIS A 14 -5.207 8.278 -10.676 1.00 0.00 C ATOM 164 CG HIS A 14 -4.778 9.065 -11.875 1.00 0.00 C ATOM 165 ND1 HIS A 14 -5.461 9.045 -13.073 1.00 0.00 N ATOM 166 CD2 HIS A 14 -3.729 9.902 -12.058 1.00 0.00 C ATOM 167 CE1 HIS A 14 -4.850 9.832 -13.941 1.00 0.00 C ATOM 168 NE2 HIS A 14 -3.797 10.364 -13.348 1.00 0.00 N ATOM 0 H HIS A 14 -8.128 8.041 -11.633 1.00 0.00 H new ATOM 0 HA HIS A 14 -6.224 6.952 -12.026 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -5.569 8.965 -9.911 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -4.341 7.764 -10.259 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.979 10.158 -11.325 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -5.159 10.010 -14.961 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -3.140 11.014 -13.780 1.00 0.00 H new ATOM 176 N MET A 15 -5.538 6.165 -8.941 1.00 0.00 N ATOM 177 CA MET A 15 -5.299 5.045 -8.037 1.00 0.00 C ATOM 178 C MET A 15 -5.453 5.478 -6.581 1.00 0.00 C ATOM 179 O MET A 15 -4.569 5.249 -5.756 1.00 0.00 O ATOM 180 CB MET A 15 -3.898 4.471 -8.264 1.00 0.00 C ATOM 181 CG MET A 15 -3.814 3.519 -9.447 1.00 0.00 C ATOM 182 SD MET A 15 -4.019 1.794 -8.967 1.00 0.00 S ATOM 183 CE MET A 15 -5.346 1.294 -10.061 1.00 0.00 C ATOM 0 H MET A 15 -5.232 7.069 -8.582 1.00 0.00 H new ATOM 0 HA MET A 15 -6.040 4.274 -8.249 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.199 5.293 -8.419 1.00 0.00 H new ATOM 0 HB3 MET A 15 -3.579 3.947 -7.363 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.581 3.783 -10.176 1.00 0.00 H new ATOM 0 HG3 MET A 15 -2.850 3.643 -9.940 1.00 0.00 H new ATOM 0 HE1 MET A 15 -5.636 0.268 -9.835 1.00 0.00 H new ATOM 0 HE2 MET A 15 -6.202 1.953 -9.919 1.00 0.00 H new ATOM 0 HE3 MET A 15 -5.008 1.356 -11.095 1.00 0.00 H new ATOM 193 N ASN A 16 -6.585 6.104 -6.270 1.00 0.00 N ATOM 194 CA ASN A 16 -6.852 6.565 -4.913 1.00 0.00 C ATOM 195 C ASN A 16 -8.286 6.244 -4.501 1.00 0.00 C ATOM 196 O ASN A 16 -8.979 7.081 -3.921 1.00 0.00 O ATOM 197 CB ASN A 16 -6.599 8.071 -4.803 1.00 0.00 C ATOM 198 CG ASN A 16 -7.480 8.876 -5.737 1.00 0.00 C ATOM 199 OD1 ASN A 16 -6.860 9.549 -6.701 1.00 0.00 O flip ATOM 200 ND2 ASN A 16 -8.701 8.896 -5.595 1.00 0.00 N flip ATOM 0 H ASN A 16 -7.330 6.303 -6.938 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.175 6.041 -4.238 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.775 8.392 -3.776 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.553 8.278 -5.027 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -9.136 8.364 -4.841 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -9.280 9.444 -6.231 1.00 0.00 H new ATOM 207 N PHE A 17 -8.724 5.025 -4.802 1.00 0.00 N ATOM 208 CA PHE A 17 -10.074 4.592 -4.463 1.00 0.00 C ATOM 209 C PHE A 17 -10.308 4.664 -2.957 1.00 0.00 C ATOM 210 O PHE A 17 -9.394 4.431 -2.165 1.00 0.00 O ATOM 211 CB PHE A 17 -10.312 3.164 -4.959 1.00 0.00 C ATOM 212 CG PHE A 17 -10.194 3.021 -6.450 1.00 0.00 C ATOM 213 CD1 PHE A 17 -11.215 3.448 -7.283 1.00 0.00 C ATOM 214 CD2 PHE A 17 -9.062 2.457 -7.016 1.00 0.00 C ATOM 215 CE1 PHE A 17 -11.109 3.318 -8.655 1.00 0.00 C ATOM 216 CE2 PHE A 17 -8.951 2.324 -8.387 1.00 0.00 C ATOM 217 CZ PHE A 17 -9.975 2.754 -9.207 1.00 0.00 C ATOM 0 H PHE A 17 -8.163 4.320 -5.280 1.00 0.00 H new ATOM 0 HA PHE A 17 -10.778 5.264 -4.954 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -9.595 2.497 -4.480 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.305 2.841 -4.648 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -12.104 3.888 -6.856 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.258 2.118 -6.379 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -11.911 3.657 -9.294 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -8.063 1.884 -8.817 1.00 0.00 H new ATOM 0 HZ PHE A 17 -9.890 2.650 -10.279 1.00 0.00 H new ATOM 227 N THR A 18 -11.536 4.990 -2.569 1.00 0.00 N ATOM 228 CA THR A 18 -11.890 5.094 -1.158 1.00 0.00 C ATOM 229 C THR A 18 -12.512 3.795 -0.656 1.00 0.00 C ATOM 230 O THR A 18 -12.573 2.803 -1.382 1.00 0.00 O ATOM 231 CB THR A 18 -12.861 6.255 -0.938 1.00 0.00 C ATOM 232 OG1 THR A 18 -14.091 6.013 -1.597 1.00 0.00 O ATOM 233 CG2 THR A 18 -12.327 7.583 -1.433 1.00 0.00 C ATOM 0 H THR A 18 -12.303 5.187 -3.212 1.00 0.00 H new ATOM 0 HA THR A 18 -10.977 5.281 -0.593 1.00 0.00 H new ATOM 0 HB THR A 18 -12.998 6.316 0.142 1.00 0.00 H new ATOM 0 HG1 THR A 18 -14.699 6.766 -1.443 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.064 8.364 -1.247 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.403 7.823 -0.906 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.128 7.519 -2.503 1.00 0.00 H new ATOM 241 N GLU A 19 -12.972 3.807 0.590 1.00 0.00 N ATOM 242 CA GLU A 19 -13.589 2.631 1.190 1.00 0.00 C ATOM 243 C GLU A 19 -14.831 2.210 0.409 1.00 0.00 C ATOM 244 O GLU A 19 -15.041 1.025 0.151 1.00 0.00 O ATOM 245 CB GLU A 19 -13.959 2.909 2.649 1.00 0.00 C ATOM 246 CG GLU A 19 -13.716 1.727 3.573 1.00 0.00 C ATOM 247 CD GLU A 19 -12.823 2.078 4.748 1.00 0.00 C ATOM 248 OE1 GLU A 19 -11.964 2.971 4.595 1.00 0.00 O ATOM 249 OE2 GLU A 19 -12.983 1.459 5.822 1.00 0.00 O ATOM 0 H GLU A 19 -12.929 4.620 1.205 1.00 0.00 H new ATOM 0 HA GLU A 19 -12.866 1.816 1.156 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -13.382 3.763 3.005 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -15.011 3.190 2.701 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -14.672 1.359 3.945 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -13.261 0.915 3.006 1.00 0.00 H new ATOM 256 N GLU A 20 -15.649 3.188 0.038 1.00 0.00 N ATOM 257 CA GLU A 20 -16.870 2.919 -0.714 1.00 0.00 C ATOM 258 C GLU A 20 -16.545 2.409 -2.114 1.00 0.00 C ATOM 259 O GLU A 20 -17.036 1.360 -2.533 1.00 0.00 O ATOM 260 CB GLU A 20 -17.727 4.183 -0.805 1.00 0.00 C ATOM 261 CG GLU A 20 -18.506 4.482 0.466 1.00 0.00 C ATOM 262 CD GLU A 20 -19.051 5.895 0.496 1.00 0.00 C ATOM 263 OE1 GLU A 20 -20.135 6.126 -0.081 1.00 0.00 O ATOM 264 OE2 GLU A 20 -18.395 6.773 1.096 1.00 0.00 O ATOM 0 H GLU A 20 -15.490 4.174 0.245 1.00 0.00 H new ATOM 0 HA GLU A 20 -17.429 2.147 -0.186 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -17.084 5.032 -1.035 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -18.427 4.079 -1.634 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -19.332 3.776 0.556 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -17.859 4.328 1.329 1.00 0.00 H new ATOM 271 N GLU A 21 -15.716 3.157 -2.833 1.00 0.00 N ATOM 272 CA GLU A 21 -15.324 2.780 -4.187 1.00 0.00 C ATOM 273 C GLU A 21 -14.632 1.421 -4.195 1.00 0.00 C ATOM 274 O GLU A 21 -14.708 0.680 -5.176 1.00 0.00 O ATOM 275 CB GLU A 21 -14.400 3.842 -4.787 1.00 0.00 C ATOM 276 CG GLU A 21 -15.119 4.840 -5.681 1.00 0.00 C ATOM 277 CD GLU A 21 -14.478 4.970 -7.048 1.00 0.00 C ATOM 278 OE1 GLU A 21 -13.545 5.788 -7.191 1.00 0.00 O ATOM 279 OE2 GLU A 21 -14.907 4.253 -7.976 1.00 0.00 O ATOM 0 H GLU A 21 -15.302 4.028 -2.501 1.00 0.00 H new ATOM 0 HA GLU A 21 -16.227 2.710 -4.794 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.907 4.381 -3.978 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.618 3.348 -5.364 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -16.158 4.532 -5.799 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -15.129 5.816 -5.195 1.00 0.00 H new ATOM 286 N TRP A 22 -13.958 1.098 -3.095 1.00 0.00 N ATOM 287 CA TRP A 22 -13.252 -0.173 -2.974 1.00 0.00 C ATOM 288 C TRP A 22 -14.201 -1.349 -3.191 1.00 0.00 C ATOM 289 O TRP A 22 -13.791 -2.411 -3.658 1.00 0.00 O ATOM 290 CB TRP A 22 -12.592 -0.282 -1.599 1.00 0.00 C ATOM 291 CG TRP A 22 -11.669 -1.457 -1.473 1.00 0.00 C ATOM 292 CD1 TRP A 22 -11.891 -2.601 -0.761 1.00 0.00 C ATOM 293 CD2 TRP A 22 -10.379 -1.601 -2.074 1.00 0.00 C ATOM 294 NE1 TRP A 22 -10.817 -3.448 -0.884 1.00 0.00 N ATOM 295 CE2 TRP A 22 -9.875 -2.858 -1.685 1.00 0.00 C ATOM 296 CE3 TRP A 22 -9.599 -0.792 -2.906 1.00 0.00 C ATOM 297 CZ2 TRP A 22 -8.629 -3.321 -2.098 1.00 0.00 C ATOM 298 CZ3 TRP A 22 -8.362 -1.253 -3.315 1.00 0.00 C ATOM 299 CH2 TRP A 22 -7.888 -2.508 -2.912 1.00 0.00 C ATOM 0 H TRP A 22 -13.886 1.699 -2.274 1.00 0.00 H new ATOM 0 HA TRP A 22 -12.482 -0.207 -3.745 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -12.034 0.632 -1.399 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -13.368 -0.355 -0.837 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -12.781 -2.809 -0.185 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -10.734 -4.367 -0.450 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -9.957 0.176 -3.223 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -8.260 -4.287 -1.787 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -7.751 -0.635 -3.956 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -6.918 -2.841 -3.251 1.00 0.00 H new ATOM 310 N ASP A 23 -15.469 -1.150 -2.847 1.00 0.00 N ATOM 311 CA ASP A 23 -16.476 -2.195 -3.002 1.00 0.00 C ATOM 312 C ASP A 23 -17.005 -2.240 -4.433 1.00 0.00 C ATOM 313 O ASP A 23 -17.508 -3.269 -4.885 1.00 0.00 O ATOM 314 CB ASP A 23 -17.632 -1.964 -2.028 1.00 0.00 C ATOM 315 CG ASP A 23 -17.335 -2.500 -0.641 1.00 0.00 C ATOM 316 OD1 ASP A 23 -17.568 -3.705 -0.408 1.00 0.00 O ATOM 317 OD2 ASP A 23 -16.869 -1.716 0.212 1.00 0.00 O ATOM 0 H ASP A 23 -15.824 -0.276 -2.459 1.00 0.00 H new ATOM 0 HA ASP A 23 -16.004 -3.152 -2.780 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -17.842 -0.896 -1.965 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -18.531 -2.444 -2.415 1.00 0.00 H new ATOM 322 N LEU A 24 -16.891 -1.120 -5.142 1.00 0.00 N ATOM 323 CA LEU A 24 -17.361 -1.037 -6.521 1.00 0.00 C ATOM 324 C LEU A 24 -16.230 -1.320 -7.509 1.00 0.00 C ATOM 325 O LEU A 24 -16.313 -0.951 -8.681 1.00 0.00 O ATOM 326 CB LEU A 24 -17.958 0.345 -6.797 1.00 0.00 C ATOM 327 CG LEU A 24 -18.793 0.929 -5.658 1.00 0.00 C ATOM 328 CD1 LEU A 24 -18.750 2.449 -5.689 1.00 0.00 C ATOM 329 CD2 LEU A 24 -20.229 0.433 -5.742 1.00 0.00 C ATOM 0 H LEU A 24 -16.478 -0.259 -4.785 1.00 0.00 H new ATOM 0 HA LEU A 24 -18.132 -1.795 -6.657 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -17.146 1.036 -7.023 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -18.581 0.283 -7.689 1.00 0.00 H new ATOM 0 HG LEU A 24 -18.368 0.593 -4.712 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -19.350 2.847 -4.871 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -17.719 2.786 -5.580 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -19.150 2.805 -6.638 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -20.809 0.859 -4.923 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -20.665 0.739 -6.693 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -20.243 -0.655 -5.670 1.00 0.00 H new ATOM 341 N LEU A 25 -15.176 -1.975 -7.032 1.00 0.00 N ATOM 342 CA LEU A 25 -14.035 -2.303 -7.878 1.00 0.00 C ATOM 343 C LEU A 25 -14.042 -3.781 -8.255 1.00 0.00 C ATOM 344 O LEU A 25 -14.932 -4.530 -7.852 1.00 0.00 O ATOM 345 CB LEU A 25 -12.727 -1.954 -7.165 1.00 0.00 C ATOM 346 CG LEU A 25 -12.374 -0.466 -7.152 1.00 0.00 C ATOM 347 CD1 LEU A 25 -11.143 -0.216 -6.294 1.00 0.00 C ATOM 348 CD2 LEU A 25 -12.149 0.039 -8.570 1.00 0.00 C ATOM 0 H LEU A 25 -15.089 -2.289 -6.065 1.00 0.00 H new ATOM 0 HA LEU A 25 -14.112 -1.713 -8.791 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -12.787 -2.307 -6.135 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.914 -2.501 -7.642 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.210 0.083 -6.719 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.907 0.848 -6.297 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.339 -0.541 -5.272 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.299 -0.776 -6.697 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -11.899 1.100 -8.543 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.330 -0.516 -9.028 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.057 -0.105 -9.156 1.00 0.00 H new ATOM 360 N ASP A 26 -13.045 -4.194 -9.030 1.00 0.00 N ATOM 361 CA ASP A 26 -12.936 -5.583 -9.463 1.00 0.00 C ATOM 362 C ASP A 26 -11.731 -6.261 -8.819 1.00 0.00 C ATOM 363 O ASP A 26 -11.005 -5.649 -8.035 1.00 0.00 O ATOM 364 CB ASP A 26 -12.821 -5.657 -10.987 1.00 0.00 C ATOM 365 CG ASP A 26 -14.171 -5.569 -11.673 1.00 0.00 C ATOM 366 OD1 ASP A 26 -15.117 -6.239 -11.210 1.00 0.00 O ATOM 367 OD2 ASP A 26 -14.281 -4.829 -12.673 1.00 0.00 O ATOM 0 H ASP A 26 -12.300 -3.587 -9.372 1.00 0.00 H new ATOM 0 HA ASP A 26 -13.838 -6.107 -9.147 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -12.183 -4.847 -11.340 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -12.334 -6.591 -11.267 1.00 0.00 H new ATOM 372 N SER A 27 -11.524 -7.531 -9.155 1.00 0.00 N ATOM 373 CA SER A 27 -10.407 -8.294 -8.611 1.00 0.00 C ATOM 374 C SER A 27 -9.076 -7.733 -9.100 1.00 0.00 C ATOM 375 O SER A 27 -8.065 -7.804 -8.400 1.00 0.00 O ATOM 376 CB SER A 27 -10.528 -9.767 -9.004 1.00 0.00 C ATOM 377 OG SER A 27 -11.401 -10.459 -8.128 1.00 0.00 O ATOM 0 H SER A 27 -12.116 -8.053 -9.802 1.00 0.00 H new ATOM 0 HA SER A 27 -10.439 -8.212 -7.525 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.897 -9.845 -10.027 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.543 -10.234 -8.985 1.00 0.00 H new ATOM 0 HG SER A 27 -11.462 -11.398 -8.402 1.00 0.00 H new ATOM 383 N SER A 28 -9.081 -7.176 -10.307 1.00 0.00 N ATOM 384 CA SER A 28 -7.874 -6.602 -10.891 1.00 0.00 C ATOM 385 C SER A 28 -7.526 -5.274 -10.225 1.00 0.00 C ATOM 386 O SER A 28 -6.361 -5.001 -9.935 1.00 0.00 O ATOM 387 CB SER A 28 -8.057 -6.401 -12.396 1.00 0.00 C ATOM 388 OG SER A 28 -6.901 -6.804 -13.109 1.00 0.00 O ATOM 0 H SER A 28 -9.908 -7.110 -10.900 1.00 0.00 H new ATOM 0 HA SER A 28 -7.052 -7.297 -10.723 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.918 -6.973 -12.740 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.268 -5.352 -12.603 1.00 0.00 H new ATOM 0 HG SER A 28 -7.044 -6.667 -14.069 1.00 0.00 H new ATOM 394 N GLN A 29 -8.543 -4.454 -9.985 1.00 0.00 N ATOM 395 CA GLN A 29 -8.345 -3.154 -9.353 1.00 0.00 C ATOM 396 C GLN A 29 -7.968 -3.317 -7.884 1.00 0.00 C ATOM 397 O GLN A 29 -7.120 -2.591 -7.366 1.00 0.00 O ATOM 398 CB GLN A 29 -9.613 -2.306 -9.471 1.00 0.00 C ATOM 399 CG GLN A 29 -10.192 -2.265 -10.875 1.00 0.00 C ATOM 400 CD GLN A 29 -9.621 -1.132 -11.707 1.00 0.00 C ATOM 401 OE1 GLN A 29 -10.035 0.092 -11.401 1.00 0.00 O flip ATOM 402 NE2 GLN A 29 -8.818 -1.354 -12.613 1.00 0.00 N flip ATOM 0 H GLN A 29 -9.513 -4.666 -10.218 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.528 -2.649 -9.869 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.367 -2.698 -8.788 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.390 -1.289 -9.150 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.994 -3.214 -11.374 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.275 -2.157 -10.815 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -8.527 -2.311 -12.814 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.443 -0.581 -13.163 1.00 0.00 H new ATOM 411 N LYS A 30 -8.605 -4.275 -7.220 1.00 0.00 N ATOM 412 CA LYS A 30 -8.340 -4.536 -5.812 1.00 0.00 C ATOM 413 C LYS A 30 -6.922 -5.061 -5.611 1.00 0.00 C ATOM 414 O LYS A 30 -6.314 -4.848 -4.562 1.00 0.00 O ATOM 415 CB LYS A 30 -9.355 -5.543 -5.268 1.00 0.00 C ATOM 416 CG LYS A 30 -10.526 -4.898 -4.546 1.00 0.00 C ATOM 417 CD LYS A 30 -11.295 -5.912 -3.716 1.00 0.00 C ATOM 418 CE LYS A 30 -12.533 -5.292 -3.085 1.00 0.00 C ATOM 419 NZ LYS A 30 -13.278 -6.270 -2.247 1.00 0.00 N ATOM 0 H LYS A 30 -9.310 -4.884 -7.636 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.436 -3.598 -5.266 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.735 -6.145 -6.093 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.848 -6.224 -4.584 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.161 -4.099 -3.900 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.195 -4.439 -5.274 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.588 -6.752 -4.346 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.648 -6.310 -2.935 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.240 -4.439 -2.473 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.188 -4.912 -3.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.114 -5.808 -1.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.580 -7.072 -2.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.661 -6.614 -1.483 1.00 0.00 H new ATOM 433 N ARG A 31 -6.401 -5.748 -6.622 1.00 0.00 N ATOM 434 CA ARG A 31 -5.053 -6.303 -6.555 1.00 0.00 C ATOM 435 C ARG A 31 -4.017 -5.274 -6.995 1.00 0.00 C ATOM 436 O ARG A 31 -2.910 -5.223 -6.457 1.00 0.00 O ATOM 437 CB ARG A 31 -4.950 -7.553 -7.430 1.00 0.00 C ATOM 438 CG ARG A 31 -3.812 -8.479 -7.036 1.00 0.00 C ATOM 439 CD ARG A 31 -3.173 -9.126 -8.255 1.00 0.00 C ATOM 440 NE ARG A 31 -4.152 -9.837 -9.073 1.00 0.00 N ATOM 441 CZ ARG A 31 -3.837 -10.557 -10.148 1.00 0.00 C ATOM 442 NH1 ARG A 31 -2.572 -10.663 -10.537 1.00 0.00 N ATOM 443 NH2 ARG A 31 -4.789 -11.171 -10.836 1.00 0.00 N ATOM 0 H ARG A 31 -6.891 -5.934 -7.497 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.851 -6.575 -5.519 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.890 -8.103 -7.376 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.817 -7.250 -8.468 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.059 -7.917 -6.484 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.187 -9.253 -6.366 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.685 -8.360 -8.858 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.397 -9.820 -7.932 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.134 -9.779 -8.805 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.836 -10.192 -10.012 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.337 -11.216 -11.361 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.763 -11.092 -10.542 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.548 -11.723 -11.659 1.00 0.00 H new ATOM 457 N LEU A 32 -4.381 -4.455 -7.977 1.00 0.00 N ATOM 458 CA LEU A 32 -3.483 -3.428 -8.488 1.00 0.00 C ATOM 459 C LEU A 32 -3.230 -2.354 -7.436 1.00 0.00 C ATOM 460 O LEU A 32 -2.128 -1.814 -7.337 1.00 0.00 O ATOM 461 CB LEU A 32 -4.068 -2.794 -9.750 1.00 0.00 C ATOM 462 CG LEU A 32 -3.786 -3.556 -11.046 1.00 0.00 C ATOM 463 CD1 LEU A 32 -4.902 -3.328 -12.054 1.00 0.00 C ATOM 464 CD2 LEU A 32 -2.445 -3.137 -11.629 1.00 0.00 C ATOM 0 H LEU A 32 -5.292 -4.484 -8.434 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.532 -3.901 -8.734 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.147 -2.704 -9.627 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.673 -1.783 -9.847 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.744 -4.621 -10.817 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.684 -3.878 -12.969 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.846 -3.678 -11.637 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.977 -2.264 -12.279 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.260 -3.689 -12.551 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.459 -2.068 -11.843 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.653 -3.353 -10.912 1.00 0.00 H new ATOM 476 N TYR A 33 -4.257 -2.050 -6.652 1.00 0.00 N ATOM 477 CA TYR A 33 -4.148 -1.043 -5.604 1.00 0.00 C ATOM 478 C TYR A 33 -3.316 -1.560 -4.434 1.00 0.00 C ATOM 479 O TYR A 33 -2.745 -0.779 -3.673 1.00 0.00 O ATOM 480 CB TYR A 33 -5.539 -0.634 -5.114 1.00 0.00 C ATOM 481 CG TYR A 33 -5.545 0.639 -4.299 1.00 0.00 C ATOM 482 CD1 TYR A 33 -5.279 0.613 -2.935 1.00 0.00 C ATOM 483 CD2 TYR A 33 -5.816 1.865 -4.892 1.00 0.00 C ATOM 484 CE1 TYR A 33 -5.283 1.775 -2.186 1.00 0.00 C ATOM 485 CE2 TYR A 33 -5.822 3.031 -4.150 1.00 0.00 C ATOM 486 CZ TYR A 33 -5.555 2.980 -2.798 1.00 0.00 C ATOM 487 OH TYR A 33 -5.560 4.139 -2.055 1.00 0.00 O ATOM 0 H TYR A 33 -5.176 -2.487 -6.722 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.647 -0.171 -6.025 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -6.195 -0.507 -5.975 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.955 -1.442 -4.513 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -5.066 -0.330 -2.453 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -6.026 1.908 -5.951 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -5.074 1.739 -1.127 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -6.035 3.977 -4.626 1.00 0.00 H new ATOM 0 HH TYR A 33 -5.290 4.892 -2.621 1.00 0.00 H new ATOM 497 N GLU A 34 -3.251 -2.882 -4.296 1.00 0.00 N ATOM 498 CA GLU A 34 -2.488 -3.501 -3.218 1.00 0.00 C ATOM 499 C GLU A 34 -1.018 -3.640 -3.601 1.00 0.00 C ATOM 500 O GLU A 34 -0.136 -3.598 -2.743 1.00 0.00 O ATOM 501 CB GLU A 34 -3.072 -4.873 -2.877 1.00 0.00 C ATOM 502 CG GLU A 34 -4.107 -4.833 -1.765 1.00 0.00 C ATOM 503 CD GLU A 34 -4.161 -6.125 -0.973 1.00 0.00 C ATOM 504 OE1 GLU A 34 -3.708 -7.163 -1.499 1.00 0.00 O ATOM 505 OE2 GLU A 34 -4.656 -6.097 0.174 1.00 0.00 O ATOM 0 H GLU A 34 -3.717 -3.544 -4.917 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.555 -2.857 -2.341 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.528 -5.297 -3.772 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.262 -5.541 -2.585 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.879 -4.007 -1.091 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.089 -4.633 -2.194 1.00 0.00 H new ATOM 512 N GLU A 35 -0.760 -3.807 -4.894 1.00 0.00 N ATOM 513 CA GLU A 35 0.603 -3.953 -5.390 1.00 0.00 C ATOM 514 C GLU A 35 1.445 -2.730 -5.039 1.00 0.00 C ATOM 515 O GLU A 35 2.654 -2.834 -4.831 1.00 0.00 O ATOM 516 CB GLU A 35 0.598 -4.164 -6.905 1.00 0.00 C ATOM 517 CG GLU A 35 0.219 -5.577 -7.320 1.00 0.00 C ATOM 518 CD GLU A 35 1.119 -6.124 -8.411 1.00 0.00 C ATOM 519 OE1 GLU A 35 2.313 -5.759 -8.435 1.00 0.00 O ATOM 520 OE2 GLU A 35 0.628 -6.918 -9.243 1.00 0.00 O ATOM 0 H GLU A 35 -1.478 -3.845 -5.618 1.00 0.00 H new ATOM 0 HA GLU A 35 1.045 -4.826 -4.910 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.100 -3.461 -7.359 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.587 -3.931 -7.299 1.00 0.00 H new ATOM 0 HG2 GLU A 35 0.268 -6.233 -6.451 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.814 -5.585 -7.668 1.00 0.00 H new ATOM 527 N VAL A 36 0.798 -1.571 -4.976 1.00 0.00 N ATOM 528 CA VAL A 36 1.486 -0.328 -4.650 1.00 0.00 C ATOM 529 C VAL A 36 1.723 -0.207 -3.149 1.00 0.00 C ATOM 530 O VAL A 36 2.704 0.396 -2.712 1.00 0.00 O ATOM 531 CB VAL A 36 0.690 0.898 -5.131 1.00 0.00 C ATOM 532 CG1 VAL A 36 0.683 0.970 -6.651 1.00 0.00 C ATOM 533 CG2 VAL A 36 -0.729 0.861 -4.586 1.00 0.00 C ATOM 0 H VAL A 36 -0.202 -1.467 -5.147 1.00 0.00 H new ATOM 0 HA VAL A 36 2.446 -0.355 -5.166 1.00 0.00 H new ATOM 0 HB VAL A 36 1.178 1.795 -4.751 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.115 1.844 -6.971 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.707 1.049 -7.016 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.222 0.069 -7.056 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -1.276 1.736 -4.937 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -1.229 -0.043 -4.934 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.700 0.864 -3.496 1.00 0.00 H new ATOM 543 N MET A 37 0.820 -0.783 -2.364 1.00 0.00 N ATOM 544 CA MET A 37 0.931 -0.740 -0.911 1.00 0.00 C ATOM 545 C MET A 37 1.983 -1.726 -0.414 1.00 0.00 C ATOM 546 O MET A 37 2.676 -1.466 0.570 1.00 0.00 O ATOM 547 CB MET A 37 -0.421 -1.051 -0.265 1.00 0.00 C ATOM 548 CG MET A 37 -1.430 0.079 -0.391 1.00 0.00 C ATOM 549 SD MET A 37 -2.387 0.329 1.117 1.00 0.00 S ATOM 550 CE MET A 37 -1.107 0.878 2.243 1.00 0.00 C ATOM 0 H MET A 37 0.002 -1.286 -2.710 1.00 0.00 H new ATOM 0 HA MET A 37 1.240 0.266 -0.627 1.00 0.00 H new ATOM 0 HB2 MET A 37 -0.835 -1.949 -0.723 1.00 0.00 H new ATOM 0 HB3 MET A 37 -0.267 -1.273 0.791 1.00 0.00 H new ATOM 0 HG2 MET A 37 -0.907 1.002 -0.641 1.00 0.00 H new ATOM 0 HG3 MET A 37 -2.109 -0.136 -1.216 1.00 0.00 H new ATOM 0 HE1 MET A 37 -1.545 1.522 3.006 1.00 0.00 H new ATOM 0 HE2 MET A 37 -0.646 0.013 2.719 1.00 0.00 H new ATOM 0 HE3 MET A 37 -0.350 1.434 1.690 1.00 0.00 H new ATOM 560 N LEU A 38 2.098 -2.857 -1.102 1.00 0.00 N ATOM 561 CA LEU A 38 3.068 -3.881 -0.730 1.00 0.00 C ATOM 562 C LEU A 38 4.481 -3.461 -1.122 1.00 0.00 C ATOM 563 O LEU A 38 5.450 -3.800 -0.445 1.00 0.00 O ATOM 564 CB LEU A 38 2.716 -5.213 -1.398 1.00 0.00 C ATOM 565 CG LEU A 38 1.339 -5.774 -1.038 1.00 0.00 C ATOM 566 CD1 LEU A 38 0.955 -6.896 -1.989 1.00 0.00 C ATOM 567 CD2 LEU A 38 1.324 -6.265 0.403 1.00 0.00 C ATOM 0 H LEU A 38 1.533 -3.088 -1.919 1.00 0.00 H new ATOM 0 HA LEU A 38 3.032 -4.004 0.352 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.768 -5.085 -2.479 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.473 -5.949 -1.128 1.00 0.00 H new ATOM 0 HG LEU A 38 0.605 -4.975 -1.137 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.027 -7.283 -1.718 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.925 -6.514 -3.009 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.691 -7.697 -1.923 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.337 -6.661 0.642 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.070 -7.050 0.528 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.555 -5.436 1.072 1.00 0.00 H new ATOM 579 N GLU A 39 4.589 -2.721 -2.220 1.00 0.00 N ATOM 580 CA GLU A 39 5.882 -2.253 -2.704 1.00 0.00 C ATOM 581 C GLU A 39 6.396 -1.095 -1.854 1.00 0.00 C ATOM 582 O GLU A 39 7.603 -0.924 -1.684 1.00 0.00 O ATOM 583 CB GLU A 39 5.776 -1.824 -4.169 1.00 0.00 C ATOM 584 CG GLU A 39 6.420 -2.803 -5.137 1.00 0.00 C ATOM 585 CD GLU A 39 7.106 -2.108 -6.298 1.00 0.00 C ATOM 586 OE1 GLU A 39 6.471 -1.236 -6.926 1.00 0.00 O ATOM 587 OE2 GLU A 39 8.278 -2.438 -6.578 1.00 0.00 O ATOM 0 H GLU A 39 3.795 -2.432 -2.792 1.00 0.00 H new ATOM 0 HA GLU A 39 6.592 -3.076 -2.626 1.00 0.00 H new ATOM 0 HB2 GLU A 39 4.724 -1.707 -4.430 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.244 -0.847 -4.288 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.148 -3.412 -4.601 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.659 -3.481 -5.523 1.00 0.00 H new ATOM 594 N THR A 40 5.470 -0.302 -1.323 1.00 0.00 N ATOM 595 CA THR A 40 5.830 0.840 -0.490 1.00 0.00 C ATOM 596 C THR A 40 5.722 0.490 0.991 1.00 0.00 C ATOM 597 O THR A 40 5.193 1.266 1.787 1.00 0.00 O ATOM 598 CB THR A 40 4.930 2.035 -0.813 1.00 0.00 C ATOM 599 OG1 THR A 40 4.720 2.141 -2.210 1.00 0.00 O ATOM 600 CG2 THR A 40 5.492 3.355 -0.331 1.00 0.00 C ATOM 0 H THR A 40 4.467 -0.429 -1.455 1.00 0.00 H new ATOM 0 HA THR A 40 6.865 1.105 -0.706 1.00 0.00 H new ATOM 0 HB THR A 40 3.995 1.843 -0.287 1.00 0.00 H new ATOM 0 HG1 THR A 40 4.092 1.447 -2.500 1.00 0.00 H new ATOM 0 HG21 THR A 40 4.805 4.160 -0.592 1.00 0.00 H new ATOM 0 HG22 THR A 40 5.619 3.323 0.751 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.457 3.534 -0.804 1.00 0.00 H new ATOM 608 N TYR A 41 6.228 -0.684 1.354 1.00 0.00 N ATOM 609 CA TYR A 41 6.190 -1.136 2.740 1.00 0.00 C ATOM 610 C TYR A 41 7.325 -2.116 3.025 1.00 0.00 C ATOM 611 O TYR A 41 8.008 -2.010 4.044 1.00 0.00 O ATOM 612 CB TYR A 41 4.840 -1.792 3.046 1.00 0.00 C ATOM 613 CG TYR A 41 4.084 -1.123 4.172 1.00 0.00 C ATOM 614 CD1 TYR A 41 4.569 -1.154 5.474 1.00 0.00 C ATOM 615 CD2 TYR A 41 2.886 -0.462 3.933 1.00 0.00 C ATOM 616 CE1 TYR A 41 3.880 -0.544 6.505 1.00 0.00 C ATOM 617 CE2 TYR A 41 2.192 0.149 4.960 1.00 0.00 C ATOM 618 CZ TYR A 41 2.693 0.106 6.244 1.00 0.00 C ATOM 619 OH TYR A 41 2.005 0.714 7.268 1.00 0.00 O ATOM 0 H TYR A 41 6.669 -1.339 0.708 1.00 0.00 H new ATOM 0 HA TYR A 41 6.318 -0.267 3.385 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.225 -1.775 2.146 1.00 0.00 H new ATOM 0 HB3 TYR A 41 5.004 -2.839 3.301 1.00 0.00 H new ATOM 0 HD1 TYR A 41 5.499 -1.663 5.683 1.00 0.00 H new ATOM 0 HD2 TYR A 41 2.491 -0.425 2.929 1.00 0.00 H new ATOM 0 HE1 TYR A 41 4.270 -0.577 7.512 1.00 0.00 H new ATOM 0 HE2 TYR A 41 1.261 0.658 4.758 1.00 0.00 H new ATOM 0 HH TYR A 41 1.190 1.127 6.914 1.00 0.00 H new ATOM 629 N GLN A 42 7.519 -3.070 2.120 1.00 0.00 N ATOM 630 CA GLN A 42 8.570 -4.069 2.276 1.00 0.00 C ATOM 631 C GLN A 42 9.803 -3.694 1.459 1.00 0.00 C ATOM 632 O GLN A 42 10.532 -4.565 0.983 1.00 0.00 O ATOM 633 CB GLN A 42 8.061 -5.446 1.851 1.00 0.00 C ATOM 634 CG GLN A 42 7.165 -6.109 2.885 1.00 0.00 C ATOM 635 CD GLN A 42 6.128 -7.020 2.260 1.00 0.00 C ATOM 636 OE1 GLN A 42 6.390 -7.684 1.258 1.00 0.00 O ATOM 637 NE2 GLN A 42 4.938 -7.053 2.851 1.00 0.00 N ATOM 0 H GLN A 42 6.962 -3.172 1.271 1.00 0.00 H new ATOM 0 HA GLN A 42 8.851 -4.103 3.329 1.00 0.00 H new ATOM 0 HB2 GLN A 42 7.511 -5.348 0.915 1.00 0.00 H new ATOM 0 HB3 GLN A 42 8.914 -6.094 1.653 1.00 0.00 H new ATOM 0 HG2 GLN A 42 7.780 -6.685 3.577 1.00 0.00 H new ATOM 0 HG3 GLN A 42 6.662 -5.340 3.471 1.00 0.00 H new ATOM 0 HE21 GLN A 42 4.765 -6.485 3.681 1.00 0.00 H new ATOM 0 HE22 GLN A 42 4.198 -7.646 2.475 1.00 0.00 H new ATOM 646 N ASN A 43 10.032 -2.394 1.302 1.00 0.00 N ATOM 647 CA ASN A 43 11.178 -1.906 0.544 1.00 0.00 C ATOM 648 C ASN A 43 11.648 -0.554 1.074 1.00 0.00 C ATOM 649 O ASN A 43 12.229 0.244 0.337 1.00 0.00 O ATOM 650 CB ASN A 43 10.822 -1.788 -0.938 1.00 0.00 C ATOM 651 CG ASN A 43 10.190 -3.053 -1.484 1.00 0.00 C ATOM 652 OD1 ASN A 43 8.906 -3.240 -1.206 1.00 0.00 O flip ATOM 653 ND2 ASN A 43 10.849 -3.853 -2.148 1.00 0.00 N flip ATOM 0 H ASN A 43 9.439 -1.660 1.690 1.00 0.00 H new ATOM 0 HA ASN A 43 11.990 -2.624 0.661 1.00 0.00 H new ATOM 0 HB2 ASN A 43 10.136 -0.953 -1.078 1.00 0.00 H new ATOM 0 HB3 ASN A 43 11.723 -1.560 -1.508 1.00 0.00 H new ATOM 0 HD21 ASN A 43 11.834 -3.669 -2.338 1.00 0.00 H new ATOM 0 HD22 ASN A 43 10.410 -4.700 -2.509 1.00 0.00 H new ATOM 660 N LEU A 44 11.394 -0.302 2.354 1.00 0.00 N ATOM 661 CA LEU A 44 11.793 0.953 2.979 1.00 0.00 C ATOM 662 C LEU A 44 13.076 0.774 3.783 1.00 0.00 C ATOM 663 O LEU A 44 13.962 1.629 3.757 1.00 0.00 O ATOM 664 CB LEU A 44 10.676 1.473 3.885 1.00 0.00 C ATOM 665 CG LEU A 44 9.284 1.489 3.251 1.00 0.00 C ATOM 666 CD1 LEU A 44 8.209 1.555 4.325 1.00 0.00 C ATOM 667 CD2 LEU A 44 9.152 2.661 2.290 1.00 0.00 C ATOM 0 H LEU A 44 10.914 -0.950 2.978 1.00 0.00 H new ATOM 0 HA LEU A 44 11.979 1.682 2.190 1.00 0.00 H new ATOM 0 HB2 LEU A 44 10.642 0.858 4.784 1.00 0.00 H new ATOM 0 HB3 LEU A 44 10.927 2.486 4.201 1.00 0.00 H new ATOM 0 HG LEU A 44 9.150 0.565 2.689 1.00 0.00 H new ATOM 0 HD11 LEU A 44 7.225 1.566 3.855 1.00 0.00 H new ATOM 0 HD12 LEU A 44 8.291 0.684 4.976 1.00 0.00 H new ATOM 0 HD13 LEU A 44 8.339 2.462 4.915 1.00 0.00 H new ATOM 0 HD21 LEU A 44 8.156 2.658 1.847 1.00 0.00 H new ATOM 0 HD22 LEU A 44 9.306 3.594 2.831 1.00 0.00 H new ATOM 0 HD23 LEU A 44 9.900 2.571 1.502 1.00 0.00 H new ATOM 679 N THR A 45 13.169 -0.344 4.498 1.00 0.00 N ATOM 680 CA THR A 45 14.344 -0.643 5.313 1.00 0.00 C ATOM 681 C THR A 45 14.426 0.269 6.537 1.00 0.00 C ATOM 682 O THR A 45 15.422 0.261 7.260 1.00 0.00 O ATOM 683 CB THR A 45 15.619 -0.500 4.481 1.00 0.00 C ATOM 684 OG1 THR A 45 15.444 -1.066 3.194 1.00 0.00 O ATOM 685 CG2 THR A 45 16.826 -1.157 5.113 1.00 0.00 C ATOM 0 H THR A 45 12.443 -1.060 4.530 1.00 0.00 H new ATOM 0 HA THR A 45 14.248 -1.672 5.659 1.00 0.00 H new ATOM 0 HB THR A 45 15.803 0.573 4.419 1.00 0.00 H new ATOM 0 HG1 THR A 45 16.270 -0.963 2.676 1.00 0.00 H new ATOM 0 HG21 THR A 45 17.695 -1.017 4.470 1.00 0.00 H new ATOM 0 HG22 THR A 45 17.018 -0.705 6.086 1.00 0.00 H new ATOM 0 HG23 THR A 45 16.636 -2.223 5.239 1.00 0.00 H new ATOM 693 N ASP A 46 13.377 1.054 6.768 1.00 0.00 N ATOM 694 CA ASP A 46 13.342 1.965 7.907 1.00 0.00 C ATOM 695 C ASP A 46 11.963 2.602 8.052 1.00 0.00 C ATOM 696 O ASP A 46 11.642 3.574 7.369 1.00 0.00 O ATOM 697 CB ASP A 46 14.404 3.053 7.748 1.00 0.00 C ATOM 698 CG ASP A 46 14.845 3.631 9.080 1.00 0.00 C ATOM 699 OD1 ASP A 46 14.092 3.488 10.066 1.00 0.00 O ATOM 700 OD2 ASP A 46 15.943 4.223 9.135 1.00 0.00 O ATOM 0 H ASP A 46 12.542 1.077 6.183 1.00 0.00 H new ATOM 0 HA ASP A 46 13.553 1.389 8.808 1.00 0.00 H new ATOM 0 HB2 ASP A 46 15.269 2.639 7.230 1.00 0.00 H new ATOM 0 HB3 ASP A 46 14.010 3.853 7.121 1.00 0.00 H new ATOM 705 N ILE A 47 11.153 2.047 8.948 1.00 0.00 N ATOM 706 CA ILE A 47 9.809 2.561 9.184 1.00 0.00 C ATOM 707 C ILE A 47 9.797 3.556 10.340 1.00 0.00 C ATOM 708 O ILE A 47 9.408 4.711 10.173 1.00 0.00 O ATOM 709 CB ILE A 47 8.816 1.422 9.490 1.00 0.00 C ATOM 710 CG1 ILE A 47 8.914 0.327 8.424 1.00 0.00 C ATOM 711 CG2 ILE A 47 7.397 1.963 9.572 1.00 0.00 C ATOM 712 CD1 ILE A 47 8.849 -1.074 8.991 1.00 0.00 C ATOM 0 H ILE A 47 11.404 1.242 9.522 1.00 0.00 H new ATOM 0 HA ILE A 47 9.498 3.066 8.269 1.00 0.00 H new ATOM 0 HB ILE A 47 9.074 0.986 10.455 1.00 0.00 H new ATOM 0 HG12 ILE A 47 8.105 0.457 7.705 1.00 0.00 H new ATOM 0 HG13 ILE A 47 9.849 0.446 7.877 1.00 0.00 H new ATOM 0 HG21 ILE A 47 6.708 1.146 9.789 1.00 0.00 H new ATOM 0 HG22 ILE A 47 7.337 2.708 10.365 1.00 0.00 H new ATOM 0 HG23 ILE A 47 7.127 2.423 8.621 1.00 0.00 H new ATOM 0 HD11 ILE A 47 8.924 -1.799 8.180 1.00 0.00 H new ATOM 0 HD12 ILE A 47 9.673 -1.223 9.688 1.00 0.00 H new ATOM 0 HD13 ILE A 47 7.902 -1.211 9.514 1.00 0.00 H new ATOM 724 N GLY A 48 10.224 3.098 11.512 1.00 0.00 N ATOM 725 CA GLY A 48 10.255 3.960 12.679 1.00 0.00 C ATOM 726 C GLY A 48 10.762 3.244 13.916 1.00 0.00 C ATOM 727 O GLY A 48 10.079 3.198 14.939 1.00 0.00 O ATOM 0 H GLY A 48 10.549 2.145 11.675 1.00 0.00 H new ATOM 0 HA2 GLY A 48 10.892 4.820 12.474 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.253 4.344 12.870 1.00 0.00 H new ATOM 731 N TYR A 49 11.965 2.687 13.822 1.00 0.00 N ATOM 732 CA TYR A 49 12.564 1.970 14.942 1.00 0.00 C ATOM 733 C TYR A 49 14.086 2.043 14.882 1.00 0.00 C ATOM 734 O TYR A 49 14.681 1.952 13.807 1.00 0.00 O ATOM 735 CB TYR A 49 12.112 0.509 14.939 1.00 0.00 C ATOM 736 CG TYR A 49 11.914 -0.066 16.324 1.00 0.00 C ATOM 737 CD1 TYR A 49 10.828 0.311 17.105 1.00 0.00 C ATOM 738 CD2 TYR A 49 12.812 -0.986 16.851 1.00 0.00 C ATOM 739 CE1 TYR A 49 10.644 -0.212 18.371 1.00 0.00 C ATOM 740 CE2 TYR A 49 12.634 -1.514 18.115 1.00 0.00 C ATOM 741 CZ TYR A 49 11.550 -1.123 18.872 1.00 0.00 C ATOM 742 OH TYR A 49 11.370 -1.647 20.132 1.00 0.00 O ATOM 0 H TYR A 49 12.544 2.718 12.983 1.00 0.00 H new ATOM 0 HA TYR A 49 12.231 2.444 15.865 1.00 0.00 H new ATOM 0 HB2 TYR A 49 11.178 0.428 14.384 1.00 0.00 H new ATOM 0 HB3 TYR A 49 12.852 -0.090 14.408 1.00 0.00 H new ATOM 0 HD1 TYR A 49 10.116 1.024 16.716 1.00 0.00 H new ATOM 0 HD2 TYR A 49 13.664 -1.294 16.262 1.00 0.00 H new ATOM 0 HE1 TYR A 49 9.795 0.091 18.965 1.00 0.00 H new ATOM 0 HE2 TYR A 49 13.341 -2.230 18.508 1.00 0.00 H new ATOM 0 HH TYR A 49 12.096 -2.274 20.332 1.00 0.00 H new ATOM 752 N ASN A 50 14.712 2.208 16.043 1.00 0.00 N ATOM 753 CA ASN A 50 16.165 2.293 16.122 1.00 0.00 C ATOM 754 C ASN A 50 16.697 1.454 17.279 1.00 0.00 C ATOM 755 O ASN A 50 16.394 1.719 18.442 1.00 0.00 O ATOM 756 CB ASN A 50 16.603 3.749 16.288 1.00 0.00 C ATOM 757 CG ASN A 50 18.065 3.956 15.940 1.00 0.00 C ATOM 758 OD1 ASN A 50 18.953 3.473 16.801 1.00 0.00 O flip ATOM 759 ND2 ASN A 50 18.391 4.543 14.908 1.00 0.00 N flip ATOM 0 H ASN A 50 14.235 2.285 16.941 1.00 0.00 H new ATOM 0 HA ASN A 50 16.578 1.900 15.193 1.00 0.00 H new ATOM 0 HB2 ASN A 50 15.987 4.386 15.652 1.00 0.00 H new ATOM 0 HB3 ASN A 50 16.429 4.063 17.317 1.00 0.00 H new ATOM 0 HD21 ASN A 50 17.674 4.898 14.275 1.00 0.00 H new ATOM 0 HD22 ASN A 50 19.378 4.675 14.686 1.00 0.00 H new ATOM 766 N TRP A 51 17.493 0.441 16.952 1.00 0.00 N ATOM 767 CA TRP A 51 18.068 -0.437 17.964 1.00 0.00 C ATOM 768 C TRP A 51 19.487 -0.855 17.586 1.00 0.00 C ATOM 769 O TRP A 51 19.979 -1.890 18.036 1.00 0.00 O ATOM 770 CB TRP A 51 17.191 -1.677 18.150 1.00 0.00 C ATOM 771 CG TRP A 51 17.115 -2.538 16.926 1.00 0.00 C ATOM 772 CD1 TRP A 51 16.342 -2.328 15.821 1.00 0.00 C ATOM 773 CD2 TRP A 51 17.843 -3.747 16.684 1.00 0.00 C ATOM 774 NE1 TRP A 51 16.544 -3.334 14.907 1.00 0.00 N ATOM 775 CE2 TRP A 51 17.462 -4.217 15.413 1.00 0.00 C ATOM 776 CE3 TRP A 51 18.781 -4.478 17.419 1.00 0.00 C ATOM 777 CZ2 TRP A 51 17.985 -5.383 14.863 1.00 0.00 C ATOM 778 CZ3 TRP A 51 19.301 -5.637 16.871 1.00 0.00 C ATOM 779 CH2 TRP A 51 18.901 -6.080 15.603 1.00 0.00 C ATOM 0 H TRP A 51 17.754 0.208 15.994 1.00 0.00 H new ATOM 0 HA TRP A 51 18.112 0.115 18.903 1.00 0.00 H new ATOM 0 HB2 TRP A 51 17.581 -2.269 18.978 1.00 0.00 H new ATOM 0 HB3 TRP A 51 16.185 -1.364 18.428 1.00 0.00 H new ATOM 0 HD1 TRP A 51 15.670 -1.494 15.685 1.00 0.00 H new ATOM 0 HE1 TRP A 51 16.085 -3.411 13.999 1.00 0.00 H new ATOM 0 HE3 TRP A 51 19.094 -4.144 18.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 17.679 -5.726 13.886 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 20.027 -6.210 17.429 1.00 0.00 H new ATOM 0 HH2 TRP A 51 19.324 -6.989 15.202 1.00 0.00 H new ATOM 790 N GLN A 52 20.140 -0.045 16.757 1.00 0.00 N ATOM 791 CA GLN A 52 21.501 -0.335 16.322 1.00 0.00 C ATOM 792 C GLN A 52 22.379 0.910 16.423 1.00 0.00 C ATOM 793 O GLN A 52 22.868 1.424 15.416 1.00 0.00 O ATOM 794 CB GLN A 52 21.498 -0.860 14.885 1.00 0.00 C ATOM 795 CG GLN A 52 20.850 -2.227 14.741 1.00 0.00 C ATOM 796 CD GLN A 52 20.272 -2.456 13.358 1.00 0.00 C ATOM 797 OE1 GLN A 52 21.001 -2.735 12.406 1.00 0.00 O ATOM 798 NE2 GLN A 52 18.955 -2.339 13.239 1.00 0.00 N ATOM 0 H GLN A 52 19.749 0.816 16.374 1.00 0.00 H new ATOM 0 HA GLN A 52 21.913 -1.102 16.978 1.00 0.00 H new ATOM 0 HB2 GLN A 52 20.973 -0.149 14.248 1.00 0.00 H new ATOM 0 HB3 GLN A 52 22.525 -0.914 14.524 1.00 0.00 H new ATOM 0 HG2 GLN A 52 21.589 -2.999 14.954 1.00 0.00 H new ATOM 0 HG3 GLN A 52 20.058 -2.330 15.483 1.00 0.00 H new ATOM 0 HE21 GLN A 52 18.388 -2.106 14.054 1.00 0.00 H new ATOM 0 HE22 GLN A 52 18.510 -2.482 12.332 1.00 0.00 H new ATOM 807 N ASP A 53 22.575 1.388 17.647 1.00 0.00 N ATOM 808 CA ASP A 53 23.394 2.570 17.886 1.00 0.00 C ATOM 809 C ASP A 53 23.874 2.611 19.334 1.00 0.00 C ATOM 810 O ASP A 53 23.872 3.664 19.971 1.00 0.00 O ATOM 811 CB ASP A 53 22.602 3.839 17.562 1.00 0.00 C ATOM 812 CG ASP A 53 23.499 5.002 17.186 1.00 0.00 C ATOM 813 OD1 ASP A 53 24.137 4.937 16.114 1.00 0.00 O ATOM 814 OD2 ASP A 53 23.563 5.977 17.963 1.00 0.00 O ATOM 0 H ASP A 53 22.177 0.974 18.490 1.00 0.00 H new ATOM 0 HA ASP A 53 24.265 2.519 17.233 1.00 0.00 H new ATOM 0 HB2 ASP A 53 21.914 3.635 16.742 1.00 0.00 H new ATOM 0 HB3 ASP A 53 21.996 4.116 18.425 1.00 0.00 H new ATOM 819 N HIS A 54 24.282 1.454 19.846 1.00 0.00 N ATOM 820 CA HIS A 54 24.763 1.352 21.219 1.00 0.00 C ATOM 821 C HIS A 54 25.586 0.083 21.420 1.00 0.00 C ATOM 822 O HIS A 54 26.602 0.095 22.114 1.00 0.00 O ATOM 823 CB HIS A 54 23.585 1.368 22.196 1.00 0.00 C ATOM 824 CG HIS A 54 22.987 2.727 22.390 1.00 0.00 C ATOM 825 ND1 HIS A 54 23.656 3.764 23.007 1.00 0.00 N ATOM 826 CD2 HIS A 54 21.774 3.219 22.043 1.00 0.00 C ATOM 827 CE1 HIS A 54 22.879 4.832 23.033 1.00 0.00 C ATOM 828 NE2 HIS A 54 21.733 4.529 22.453 1.00 0.00 N ATOM 0 H HIS A 54 24.289 0.574 19.330 1.00 0.00 H new ATOM 0 HA HIS A 54 25.404 2.212 21.415 1.00 0.00 H new ATOM 0 HB2 HIS A 54 22.813 0.689 21.833 1.00 0.00 H new ATOM 0 HB3 HIS A 54 23.918 0.986 23.161 1.00 0.00 H new ATOM 0 HD2 HIS A 54 20.985 2.681 21.538 1.00 0.00 H new ATOM 0 HE1 HIS A 54 23.138 5.791 23.457 1.00 0.00 H new ATOM 0 HE2 HIS A 54 20.945 5.165 22.329 1.00 0.00 H new ATOM 836 N HIS A 55 25.137 -1.014 20.810 1.00 0.00 N ATOM 837 CA HIS A 55 25.828 -2.298 20.919 1.00 0.00 C ATOM 838 C HIS A 55 25.548 -2.951 22.268 1.00 0.00 C ATOM 839 O HIS A 55 25.995 -2.469 23.309 1.00 0.00 O ATOM 840 CB HIS A 55 27.337 -2.121 20.723 1.00 0.00 C ATOM 841 CG HIS A 55 27.940 -3.120 19.784 1.00 0.00 C ATOM 842 ND1 HIS A 55 29.301 -3.304 19.653 1.00 0.00 N ATOM 843 CD2 HIS A 55 27.361 -3.991 18.925 1.00 0.00 C ATOM 844 CE1 HIS A 55 29.531 -4.245 18.755 1.00 0.00 C ATOM 845 NE2 HIS A 55 28.371 -4.678 18.298 1.00 0.00 N ATOM 0 H HIS A 55 24.296 -1.039 20.234 1.00 0.00 H new ATOM 0 HA HIS A 55 25.449 -2.950 20.132 1.00 0.00 H new ATOM 0 HB2 HIS A 55 27.531 -1.117 20.346 1.00 0.00 H new ATOM 0 HB3 HIS A 55 27.832 -2.199 21.691 1.00 0.00 H new ATOM 0 HD2 HIS A 55 26.301 -4.121 18.763 1.00 0.00 H new ATOM 0 HE1 HIS A 55 30.503 -4.600 18.447 1.00 0.00 H new ATOM 0 HE2 HIS A 55 28.245 -5.405 17.594 1.00 0.00 H new ATOM 853 N ILE A 56 24.803 -4.052 22.242 1.00 0.00 N ATOM 854 CA ILE A 56 24.460 -4.774 23.461 1.00 0.00 C ATOM 855 C ILE A 56 25.679 -5.481 24.045 1.00 0.00 C ATOM 856 O ILE A 56 26.326 -6.284 23.371 1.00 0.00 O ATOM 857 CB ILE A 56 23.346 -5.810 23.203 1.00 0.00 C ATOM 858 CG1 ILE A 56 22.928 -6.483 24.513 1.00 0.00 C ATOM 859 CG2 ILE A 56 23.808 -6.849 22.191 1.00 0.00 C ATOM 860 CD1 ILE A 56 21.605 -7.214 24.419 1.00 0.00 C ATOM 0 H ILE A 56 24.425 -4.463 21.389 1.00 0.00 H new ATOM 0 HA ILE A 56 24.099 -4.036 24.177 1.00 0.00 H new ATOM 0 HB ILE A 56 22.480 -5.291 22.791 1.00 0.00 H new ATOM 0 HG12 ILE A 56 23.703 -7.188 24.814 1.00 0.00 H new ATOM 0 HG13 ILE A 56 22.862 -5.728 25.296 1.00 0.00 H new ATOM 0 HG21 ILE A 56 23.010 -7.572 22.021 1.00 0.00 H new ATOM 0 HG22 ILE A 56 24.057 -6.356 21.251 1.00 0.00 H new ATOM 0 HG23 ILE A 56 24.688 -7.364 22.575 1.00 0.00 H new ATOM 0 HD11 ILE A 56 21.370 -7.667 25.382 1.00 0.00 H new ATOM 0 HD12 ILE A 56 20.819 -6.510 24.148 1.00 0.00 H new ATOM 0 HD13 ILE A 56 21.673 -7.992 23.659 1.00 0.00 H new ATOM 872 N GLU A 57 25.987 -5.178 25.302 1.00 0.00 N ATOM 873 CA GLU A 57 27.127 -5.786 25.978 1.00 0.00 C ATOM 874 C GLU A 57 26.664 -6.741 27.073 1.00 0.00 C ATOM 875 O GLU A 57 27.332 -7.732 27.369 1.00 0.00 O ATOM 876 CB GLU A 57 28.027 -4.703 26.576 1.00 0.00 C ATOM 877 CG GLU A 57 28.948 -4.046 25.559 1.00 0.00 C ATOM 878 CD GLU A 57 28.974 -2.536 25.686 1.00 0.00 C ATOM 879 OE1 GLU A 57 28.985 -2.036 26.831 1.00 0.00 O ATOM 880 OE2 GLU A 57 28.982 -1.852 24.640 1.00 0.00 O ATOM 0 H GLU A 57 25.463 -4.515 25.873 1.00 0.00 H new ATOM 0 HA GLU A 57 27.694 -6.355 25.242 1.00 0.00 H new ATOM 0 HB2 GLU A 57 27.403 -3.937 27.036 1.00 0.00 H new ATOM 0 HB3 GLU A 57 28.631 -5.142 27.370 1.00 0.00 H new ATOM 0 HG2 GLU A 57 29.958 -4.435 25.685 1.00 0.00 H new ATOM 0 HG3 GLU A 57 28.625 -4.317 24.554 1.00 0.00 H new ATOM 887 N GLU A 58 25.516 -6.437 27.670 1.00 0.00 N ATOM 888 CA GLU A 58 24.963 -7.269 28.733 1.00 0.00 C ATOM 889 C GLU A 58 25.911 -7.330 29.926 1.00 0.00 C ATOM 890 O GLU A 58 26.988 -7.921 29.846 1.00 0.00 O ATOM 891 CB GLU A 58 24.683 -8.681 28.211 1.00 0.00 C ATOM 892 CG GLU A 58 23.335 -9.233 28.643 1.00 0.00 C ATOM 893 CD GLU A 58 22.283 -9.117 27.559 1.00 0.00 C ATOM 894 OE1 GLU A 58 22.498 -9.671 26.461 1.00 0.00 O ATOM 895 OE2 GLU A 58 21.242 -8.471 27.807 1.00 0.00 O ATOM 0 H GLU A 58 24.951 -5.621 27.436 1.00 0.00 H new ATOM 0 HA GLU A 58 24.026 -6.820 29.062 1.00 0.00 H new ATOM 0 HB2 GLU A 58 24.731 -8.673 27.122 1.00 0.00 H new ATOM 0 HB3 GLU A 58 25.469 -9.351 28.560 1.00 0.00 H new ATOM 0 HG2 GLU A 58 23.448 -10.280 28.923 1.00 0.00 H new ATOM 0 HG3 GLU A 58 22.996 -8.700 29.531 1.00 0.00 H new ATOM 902 N SER A 59 25.502 -6.717 31.032 1.00 0.00 N ATOM 903 CA SER A 59 26.315 -6.702 32.243 1.00 0.00 C ATOM 904 C SER A 59 25.440 -6.546 33.483 1.00 0.00 C ATOM 905 O SER A 59 24.636 -5.619 33.574 1.00 0.00 O ATOM 906 CB SER A 59 27.340 -5.568 32.181 1.00 0.00 C ATOM 907 OG SER A 59 26.710 -4.303 32.291 1.00 0.00 O ATOM 0 H SER A 59 24.613 -6.224 31.115 1.00 0.00 H new ATOM 0 HA SER A 59 26.842 -7.654 32.309 1.00 0.00 H new ATOM 0 HB2 SER A 59 28.067 -5.687 32.985 1.00 0.00 H new ATOM 0 HB3 SER A 59 27.891 -5.623 31.242 1.00 0.00 H new ATOM 0 HG SER A 59 25.798 -4.420 32.630 1.00 0.00 H new ATOM 913 N GLY A 60 25.603 -7.459 34.434 1.00 0.00 N ATOM 914 CA GLY A 60 24.822 -7.404 35.656 1.00 0.00 C ATOM 915 C GLY A 60 25.244 -6.266 36.566 1.00 0.00 C ATOM 916 O GLY A 60 24.653 -5.187 36.526 1.00 0.00 O ATOM 0 H GLY A 60 26.262 -8.236 34.381 1.00 0.00 H new ATOM 0 HA2 GLY A 60 23.767 -7.291 35.404 1.00 0.00 H new ATOM 0 HA3 GLY A 60 24.923 -8.349 36.190 1.00 0.00 H new ATOM 920 N PRO A 61 26.273 -6.477 37.404 1.00 0.00 N ATOM 921 CA PRO A 61 26.765 -5.449 38.326 1.00 0.00 C ATOM 922 C PRO A 61 27.066 -4.132 37.618 1.00 0.00 C ATOM 923 O PRO A 61 27.367 -4.113 36.424 1.00 0.00 O ATOM 924 CB PRO A 61 28.050 -6.059 38.889 1.00 0.00 C ATOM 925 CG PRO A 61 27.859 -7.530 38.761 1.00 0.00 C ATOM 926 CD PRO A 61 27.037 -7.734 37.518 1.00 0.00 C ATOM 0 HA PRO A 61 26.027 -5.200 39.089 1.00 0.00 H new ATOM 0 HB2 PRO A 61 28.925 -5.723 38.332 1.00 0.00 H new ATOM 0 HB3 PRO A 61 28.204 -5.769 39.928 1.00 0.00 H new ATOM 0 HG2 PRO A 61 28.818 -8.043 38.683 1.00 0.00 H new ATOM 0 HG3 PRO A 61 27.351 -7.935 39.636 1.00 0.00 H new ATOM 0 HD2 PRO A 61 27.666 -7.903 36.644 1.00 0.00 H new ATOM 0 HD3 PRO A 61 26.378 -8.598 37.609 1.00 0.00 H new ATOM 934 N SER A 62 26.982 -3.033 38.361 1.00 0.00 N ATOM 935 CA SER A 62 27.246 -1.711 37.804 1.00 0.00 C ATOM 936 C SER A 62 28.341 -0.997 38.590 1.00 0.00 C ATOM 937 O SER A 62 28.290 0.217 38.784 1.00 0.00 O ATOM 938 CB SER A 62 25.969 -0.869 37.807 1.00 0.00 C ATOM 939 OG SER A 62 25.131 -1.217 38.894 1.00 0.00 O ATOM 0 H SER A 62 26.733 -3.032 39.350 1.00 0.00 H new ATOM 0 HA SER A 62 27.587 -1.839 36.777 1.00 0.00 H new ATOM 0 HB2 SER A 62 26.227 0.188 37.867 1.00 0.00 H new ATOM 0 HB3 SER A 62 25.432 -1.014 36.869 1.00 0.00 H new ATOM 0 HG SER A 62 24.323 -0.663 38.874 1.00 0.00 H new ATOM 945 N SER A 63 29.331 -1.761 39.042 1.00 0.00 N ATOM 946 CA SER A 63 30.439 -1.201 39.808 1.00 0.00 C ATOM 947 C SER A 63 31.591 -2.197 39.907 1.00 0.00 C ATOM 948 O SER A 63 31.420 -3.311 40.403 1.00 0.00 O ATOM 949 CB SER A 63 29.969 -0.805 41.209 1.00 0.00 C ATOM 950 OG SER A 63 30.790 0.214 41.754 1.00 0.00 O ATOM 0 H SER A 63 29.388 -2.768 38.891 1.00 0.00 H new ATOM 0 HA SER A 63 30.795 -0.312 39.287 1.00 0.00 H new ATOM 0 HB2 SER A 63 28.936 -0.460 41.165 1.00 0.00 H new ATOM 0 HB3 SER A 63 29.986 -1.678 41.862 1.00 0.00 H new ATOM 0 HG SER A 63 30.468 0.450 42.649 1.00 0.00 H new ATOM 956 N GLY A 64 32.762 -1.788 39.431 1.00 0.00 N ATOM 957 CA GLY A 64 33.924 -2.655 39.476 1.00 0.00 C ATOM 958 C GLY A 64 34.269 -3.233 38.117 1.00 0.00 C ATOM 959 O GLY A 64 34.606 -2.447 37.207 1.00 0.00 O ATOM 960 OXT GLY A 64 34.204 -4.470 37.963 1.00 0.00 O ATOM 0 H GLY A 64 32.927 -0.871 39.015 1.00 0.00 H new ATOM 0 HA2 GLY A 64 34.778 -2.094 39.856 1.00 0.00 H new ATOM 0 HA3 GLY A 64 33.739 -3.469 40.177 1.00 0.00 H new TER 964 GLY A 64