USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 409 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 41 GLN :FLIP amide:sc= -1.59 F(o=-6.4!,f=-4.7) USER MOD Set 1.2: A 51 GLN :FLIP amide:sc= -3.6 F(o=-7.1!,f=-4.7) USER MOD Set 1.3: A 55 TYR OH : rot 101:sc= 0.458 USER MOD Set 2.1: A 1 PHE N :NH3+ -179:sc= -1.77! (180deg=-0.274) USER MOD Set 2.2: A 4 GLN :FLIP amide:sc= -1.89! C(o=-13!,f=-3.7!) USER MOD Single : A 3 ASN : amide:sc= -0.874! C(o=-0.87!,f=-9.3!) USER MOD Single : A 5 HIS :FLIP no HD1:sc= -1.13 F(o=-1.7!,f=-1.1) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 172:sc= -5.34! USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.05 USER MOD Single : A 44 HIS : no HD1:sc= -0.0346 X(o=-0.035,f=0) USER MOD Single : A 45 SER OG : rot 180:sc= -0.465 USER MOD Single : A 48 SER OG : rot 180:sc= 0.00155 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 ASN : amide:sc= -0.0115 X(o=-0.011,f=-0.37) USER MOD Single : A 57 ASN : amide:sc= -2.25! C(o=-2.2!,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -5.720 -12.797 2.235 1.00 0.00 N ATOM 2 CA PHE A 1 -5.476 -11.891 1.077 1.00 0.00 C ATOM 3 C PHE A 1 -6.342 -12.349 -0.099 1.00 0.00 C ATOM 4 O PHE A 1 -5.967 -12.223 -1.248 1.00 0.00 O ATOM 5 CB PHE A 1 -3.993 -11.972 0.691 1.00 0.00 C ATOM 6 CG PHE A 1 -3.537 -10.831 -0.194 1.00 0.00 C ATOM 7 CD1 PHE A 1 -4.429 -9.920 -0.778 1.00 0.00 C ATOM 8 CD2 PHE A 1 -2.167 -10.697 -0.430 1.00 0.00 C ATOM 9 CE1 PHE A 1 -3.941 -8.899 -1.583 1.00 0.00 C ATOM 10 CE2 PHE A 1 -1.685 -9.672 -1.233 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.568 -8.772 -1.811 1.00 0.00 C ATOM 0 H1 PHE A 1 -5.149 -12.485 3.046 1.00 0.00 H new ATOM 0 H2 PHE A 1 -6.728 -12.770 2.490 1.00 0.00 H new ATOM 0 H3 PHE A 1 -5.454 -13.769 1.978 1.00 0.00 H new ATOM 0 HA PHE A 1 -5.730 -10.863 1.337 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -3.389 -11.981 1.599 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -3.810 -12.916 0.177 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -5.491 -10.012 -0.603 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -1.476 -11.397 0.016 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -4.627 -8.198 -2.036 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -0.624 -9.576 -1.407 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.195 -7.974 -2.436 1.00 0.00 H new ATOM 23 N VAL A 2 -7.494 -12.897 0.184 1.00 0.00 N ATOM 24 CA VAL A 2 -8.391 -13.389 -0.906 1.00 0.00 C ATOM 25 C VAL A 2 -9.495 -12.360 -1.189 1.00 0.00 C ATOM 26 O VAL A 2 -9.341 -11.468 -2.000 1.00 0.00 O ATOM 27 CB VAL A 2 -9.033 -14.710 -0.438 1.00 0.00 C ATOM 28 CG1 VAL A 2 -8.104 -15.886 -0.754 1.00 0.00 C ATOM 29 CG2 VAL A 2 -9.277 -14.656 1.081 1.00 0.00 C ATOM 0 H VAL A 2 -7.855 -13.026 1.129 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.815 -13.542 -1.819 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.980 -14.846 -0.960 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.566 -16.815 -0.420 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.930 -15.934 -1.829 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.154 -15.748 -0.239 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.731 -15.591 1.410 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.328 -14.512 1.597 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.945 -13.827 1.313 1.00 0.00 H new ATOM 39 N ASN A 3 -10.611 -12.499 -0.527 1.00 0.00 N ATOM 40 CA ASN A 3 -11.764 -11.571 -0.728 1.00 0.00 C ATOM 41 C ASN A 3 -11.851 -10.605 0.453 1.00 0.00 C ATOM 42 O ASN A 3 -12.913 -10.132 0.807 1.00 0.00 O ATOM 43 CB ASN A 3 -13.053 -12.389 -0.832 1.00 0.00 C ATOM 44 CG ASN A 3 -12.966 -13.586 0.094 1.00 0.00 C ATOM 45 OD1 ASN A 3 -12.078 -14.405 -0.029 1.00 0.00 O ATOM 46 ND2 ASN A 3 -13.852 -13.725 1.018 1.00 0.00 N ATOM 0 H ASN A 3 -10.777 -13.234 0.161 1.00 0.00 H new ATOM 0 HA ASN A 3 -11.625 -10.999 -1.645 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -13.911 -11.771 -0.566 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -13.205 -12.720 -1.859 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -13.809 -14.525 1.649 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.597 -13.035 1.119 1.00 0.00 H new ATOM 53 N GLN A 4 -10.747 -10.320 1.076 1.00 0.00 N ATOM 54 CA GLN A 4 -10.760 -9.392 2.243 1.00 0.00 C ATOM 55 C GLN A 4 -10.434 -7.975 1.761 1.00 0.00 C ATOM 56 O GLN A 4 -9.850 -7.777 0.714 1.00 0.00 O ATOM 57 CB GLN A 4 -9.720 -9.857 3.279 1.00 0.00 C ATOM 58 CG GLN A 4 -8.585 -10.623 2.587 1.00 0.00 C ATOM 59 CD GLN A 4 -7.549 -11.056 3.624 1.00 0.00 C ATOM 60 OE1 GLN A 4 -7.450 -12.320 3.932 1.00 0.00 O flip ATOM 61 NE2 GLN A 4 -6.825 -10.239 4.158 1.00 0.00 N flip ATOM 0 H GLN A 4 -9.829 -10.690 0.829 1.00 0.00 H new ATOM 0 HA GLN A 4 -11.745 -9.393 2.709 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.315 -8.995 3.810 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -10.198 -10.495 4.023 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -8.984 -11.496 2.071 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.116 -9.993 1.831 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.904 -9.251 3.915 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -6.138 -10.541 4.849 1.00 0.00 H new ATOM 70 N HIS A 5 -10.834 -6.991 2.518 1.00 0.00 N ATOM 71 CA HIS A 5 -10.587 -5.575 2.121 1.00 0.00 C ATOM 72 C HIS A 5 -9.234 -5.093 2.649 1.00 0.00 C ATOM 73 O HIS A 5 -8.909 -5.258 3.808 1.00 0.00 O ATOM 74 CB HIS A 5 -11.694 -4.700 2.707 1.00 0.00 C ATOM 75 CG HIS A 5 -11.814 -4.965 4.182 1.00 0.00 C ATOM 76 ND1 HIS A 5 -12.532 -5.896 4.892 1.00 0.00 N flip ATOM 77 CD2 HIS A 5 -11.127 -4.215 5.128 1.00 0.00 C flip ATOM 78 CE1 HIS A 5 -12.293 -5.726 6.250 1.00 0.00 C flip ATOM 79 NE2 HIS A 5 -11.442 -4.703 6.342 1.00 0.00 N flip ATOM 0 H HIS A 5 -11.326 -7.108 3.404 1.00 0.00 H new ATOM 0 HA HIS A 5 -10.580 -5.507 1.033 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -11.471 -3.647 2.533 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -12.641 -4.912 2.210 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.461 -3.390 4.926 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -12.710 -6.303 7.063 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.076 -4.337 7.221 1.00 0.00 H new ATOM 87 N LEU A 6 -8.451 -4.484 1.799 1.00 0.00 N ATOM 88 CA LEU A 6 -7.116 -3.963 2.221 1.00 0.00 C ATOM 89 C LEU A 6 -7.255 -2.471 2.539 1.00 0.00 C ATOM 90 O LEU A 6 -7.817 -1.716 1.772 1.00 0.00 O ATOM 91 CB LEU A 6 -6.112 -4.138 1.064 1.00 0.00 C ATOM 92 CG LEU A 6 -5.346 -5.484 1.146 1.00 0.00 C ATOM 93 CD1 LEU A 6 -6.208 -6.616 1.724 1.00 0.00 C ATOM 94 CD2 LEU A 6 -4.894 -5.879 -0.261 1.00 0.00 C ATOM 0 H LEU A 6 -8.682 -4.323 0.819 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.762 -4.506 3.097 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.643 -4.082 0.114 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.398 -3.315 1.078 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.496 -5.341 1.813 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.624 -7.536 1.760 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.529 -6.351 2.731 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.083 -6.766 1.092 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.354 -6.825 -0.217 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.766 -5.989 -0.906 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.240 -5.106 -0.664 1.00 0.00 H new ATOM 106 N CYS A 7 -6.735 -2.038 3.652 1.00 0.00 N ATOM 107 CA CYS A 7 -6.827 -0.592 4.004 1.00 0.00 C ATOM 108 C CYS A 7 -5.601 -0.194 4.832 1.00 0.00 C ATOM 109 O CYS A 7 -5.305 -0.786 5.850 1.00 0.00 O ATOM 110 CB CYS A 7 -8.119 -0.351 4.802 1.00 0.00 C ATOM 111 SG CYS A 7 -8.807 1.270 4.373 1.00 0.00 S ATOM 0 H CYS A 7 -6.250 -2.621 4.334 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.851 0.016 3.099 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.845 -1.134 4.583 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.912 -0.398 5.871 1.00 0.00 H new ATOM 116 N GLY A 8 -4.893 0.810 4.403 1.00 0.00 N ATOM 117 CA GLY A 8 -3.688 1.252 5.163 1.00 0.00 C ATOM 118 C GLY A 8 -2.562 0.223 5.005 1.00 0.00 C ATOM 119 O GLY A 8 -2.415 -0.401 3.974 1.00 0.00 O ATOM 0 H GLY A 8 -5.094 1.346 3.559 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.356 2.225 4.801 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.937 1.372 6.217 1.00 0.00 H new ATOM 123 N SER A 9 -1.761 0.052 6.024 1.00 0.00 N ATOM 124 CA SER A 9 -0.634 -0.925 5.946 1.00 0.00 C ATOM 125 C SER A 9 -1.126 -2.252 5.365 1.00 0.00 C ATOM 126 O SER A 9 -0.397 -2.945 4.683 1.00 0.00 O ATOM 127 CB SER A 9 -0.073 -1.163 7.348 1.00 0.00 C ATOM 128 OG SER A 9 0.530 0.034 7.822 1.00 0.00 O ATOM 0 H SER A 9 -1.839 0.549 6.911 1.00 0.00 H new ATOM 0 HA SER A 9 0.144 -0.520 5.299 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.870 -1.474 8.023 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.660 -1.969 7.327 1.00 0.00 H new ATOM 0 HG SER A 9 0.889 -0.115 8.722 1.00 0.00 H new ATOM 134 N ASP A 10 -2.354 -2.617 5.621 1.00 0.00 N ATOM 135 CA ASP A 10 -2.875 -3.901 5.072 1.00 0.00 C ATOM 136 C ASP A 10 -2.550 -3.966 3.577 1.00 0.00 C ATOM 137 O ASP A 10 -2.006 -4.936 3.089 1.00 0.00 O ATOM 138 CB ASP A 10 -4.397 -3.957 5.283 1.00 0.00 C ATOM 139 CG ASP A 10 -4.712 -4.492 6.683 1.00 0.00 C ATOM 140 OD1 ASP A 10 -4.696 -3.704 7.615 1.00 0.00 O ATOM 141 OD2 ASP A 10 -4.965 -5.680 6.800 1.00 0.00 O ATOM 0 H ASP A 10 -3.016 -2.083 6.184 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.412 -4.747 5.581 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.826 -2.963 5.159 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.854 -4.598 4.529 1.00 0.00 H new ATOM 146 N LEU A 11 -2.877 -2.934 2.851 1.00 0.00 N ATOM 147 CA LEU A 11 -2.587 -2.927 1.393 1.00 0.00 C ATOM 148 C LEU A 11 -1.088 -3.148 1.168 1.00 0.00 C ATOM 149 O LEU A 11 -0.681 -4.047 0.460 1.00 0.00 O ATOM 150 CB LEU A 11 -2.999 -1.572 0.792 1.00 0.00 C ATOM 151 CG LEU A 11 -2.527 -1.468 -0.666 1.00 0.00 C ATOM 152 CD1 LEU A 11 -2.951 -2.702 -1.449 1.00 0.00 C ATOM 153 CD2 LEU A 11 -3.151 -0.238 -1.329 1.00 0.00 C ATOM 0 H LEU A 11 -3.334 -2.094 3.206 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.150 -3.725 0.909 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.082 -1.460 0.839 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.569 -0.761 1.379 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.440 -1.386 -0.668 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.609 -2.614 -2.480 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.510 -3.590 -0.996 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.038 -2.788 -1.433 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.812 -0.170 -2.363 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.237 -0.325 -1.308 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.849 0.659 -0.789 1.00 0.00 H new ATOM 165 N VAL A 12 -0.266 -2.324 1.759 1.00 0.00 N ATOM 166 CA VAL A 12 1.208 -2.470 1.575 1.00 0.00 C ATOM 167 C VAL A 12 1.615 -3.935 1.738 1.00 0.00 C ATOM 168 O VAL A 12 2.060 -4.573 0.805 1.00 0.00 O ATOM 169 CB VAL A 12 1.937 -1.630 2.625 1.00 0.00 C ATOM 170 CG1 VAL A 12 3.432 -1.565 2.291 1.00 0.00 C ATOM 171 CG2 VAL A 12 1.357 -0.212 2.641 1.00 0.00 C ATOM 0 H VAL A 12 -0.552 -1.554 2.363 1.00 0.00 H new ATOM 0 HA VAL A 12 1.475 -2.130 0.574 1.00 0.00 H new ATOM 0 HB VAL A 12 1.806 -2.089 3.605 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.947 -0.966 3.042 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.847 -2.573 2.284 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.566 -1.110 1.309 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.877 0.385 3.390 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.485 0.244 1.659 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.296 -0.256 2.885 1.00 0.00 H new ATOM 181 N GLU A 13 1.474 -4.473 2.919 1.00 0.00 N ATOM 182 CA GLU A 13 1.862 -5.896 3.139 1.00 0.00 C ATOM 183 C GLU A 13 1.268 -6.758 2.029 1.00 0.00 C ATOM 184 O GLU A 13 1.792 -7.799 1.694 1.00 0.00 O ATOM 185 CB GLU A 13 1.330 -6.369 4.491 1.00 0.00 C ATOM 186 CG GLU A 13 1.880 -5.468 5.598 1.00 0.00 C ATOM 187 CD GLU A 13 1.499 -6.043 6.964 1.00 0.00 C ATOM 188 OE1 GLU A 13 0.471 -6.695 7.044 1.00 0.00 O ATOM 189 OE2 GLU A 13 2.242 -5.822 7.906 1.00 0.00 O ATOM 0 H GLU A 13 1.108 -3.990 3.739 1.00 0.00 H new ATOM 0 HA GLU A 13 2.948 -5.983 3.128 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.240 -6.344 4.494 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.625 -7.403 4.669 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.964 -5.392 5.514 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.480 -4.459 5.492 1.00 0.00 H new ATOM 196 N ALA A 14 0.180 -6.331 1.453 1.00 0.00 N ATOM 197 CA ALA A 14 -0.443 -7.125 0.360 1.00 0.00 C ATOM 198 C ALA A 14 0.297 -6.839 -0.952 1.00 0.00 C ATOM 199 O ALA A 14 0.770 -7.745 -1.608 1.00 0.00 O ATOM 200 CB ALA A 14 -1.939 -6.765 0.257 1.00 0.00 C ATOM 0 H ALA A 14 -0.305 -5.466 1.692 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.366 -8.192 0.570 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.399 -7.345 -0.543 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.434 -6.993 1.201 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.043 -5.702 0.040 1.00 0.00 H new ATOM 206 N LEU A 15 0.427 -5.599 -1.347 1.00 0.00 N ATOM 207 CA LEU A 15 1.160 -5.328 -2.616 1.00 0.00 C ATOM 208 C LEU A 15 2.518 -6.036 -2.555 1.00 0.00 C ATOM 209 O LEU A 15 3.030 -6.508 -3.548 1.00 0.00 O ATOM 210 CB LEU A 15 1.399 -3.822 -2.808 1.00 0.00 C ATOM 211 CG LEU A 15 0.110 -3.112 -3.281 1.00 0.00 C ATOM 212 CD1 LEU A 15 0.168 -1.619 -2.920 1.00 0.00 C ATOM 213 CD2 LEU A 15 -0.027 -3.226 -4.804 1.00 0.00 C ATOM 0 H LEU A 15 0.066 -4.780 -0.858 1.00 0.00 H new ATOM 0 HA LEU A 15 0.562 -5.694 -3.450 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.738 -3.382 -1.870 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.193 -3.666 -3.538 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.739 -3.587 -2.790 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.744 -1.127 -3.257 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.261 -1.509 -1.840 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.029 -1.160 -3.407 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.938 -2.722 -5.126 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.834 -2.759 -5.283 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.074 -4.277 -5.087 1.00 0.00 H new ATOM 225 N TYR A 16 3.106 -6.102 -1.389 1.00 0.00 N ATOM 226 CA TYR A 16 4.433 -6.766 -1.258 1.00 0.00 C ATOM 227 C TYR A 16 4.406 -8.149 -1.923 1.00 0.00 C ATOM 228 O TYR A 16 5.267 -8.468 -2.715 1.00 0.00 O ATOM 229 CB TYR A 16 4.794 -6.888 0.222 1.00 0.00 C ATOM 230 CG TYR A 16 6.112 -7.616 0.366 1.00 0.00 C ATOM 231 CD1 TYR A 16 7.284 -7.057 -0.161 1.00 0.00 C ATOM 232 CD2 TYR A 16 6.164 -8.846 1.027 1.00 0.00 C ATOM 233 CE1 TYR A 16 8.504 -7.730 -0.025 1.00 0.00 C ATOM 234 CE2 TYR A 16 7.383 -9.520 1.164 1.00 0.00 C ATOM 235 CZ TYR A 16 8.554 -8.962 0.638 1.00 0.00 C ATOM 236 OH TYR A 16 9.756 -9.625 0.773 1.00 0.00 O ATOM 0 H TYR A 16 2.723 -5.724 -0.522 1.00 0.00 H new ATOM 0 HA TYR A 16 5.189 -6.164 -1.761 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.863 -5.898 0.672 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.010 -7.426 0.755 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.246 -6.106 -0.672 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.261 -9.278 1.433 1.00 0.00 H new ATOM 0 HE1 TYR A 16 9.407 -7.299 -0.432 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.420 -10.470 1.675 1.00 0.00 H new ATOM 0 HH TYR A 16 9.614 -10.464 1.259 1.00 0.00 H new ATOM 246 N LEU A 17 3.431 -8.972 -1.632 1.00 0.00 N ATOM 247 CA LEU A 17 3.395 -10.314 -2.290 1.00 0.00 C ATOM 248 C LEU A 17 3.093 -10.121 -3.772 1.00 0.00 C ATOM 249 O LEU A 17 3.771 -10.642 -4.635 1.00 0.00 O ATOM 250 CB LEU A 17 2.284 -11.188 -1.703 1.00 0.00 C ATOM 251 CG LEU A 17 2.486 -11.411 -0.197 1.00 0.00 C ATOM 252 CD1 LEU A 17 2.181 -10.120 0.584 1.00 0.00 C ATOM 253 CD2 LEU A 17 1.549 -12.539 0.269 1.00 0.00 C ATOM 0 H LEU A 17 2.671 -8.779 -0.980 1.00 0.00 H new ATOM 0 HA LEU A 17 4.358 -10.799 -2.131 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.317 -10.716 -1.876 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.266 -12.150 -2.216 1.00 0.00 H new ATOM 0 HG LEU A 17 3.523 -11.688 -0.009 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.329 -10.296 1.649 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.850 -9.326 0.251 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.148 -9.822 0.406 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.684 -12.706 1.338 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.514 -12.257 0.074 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.784 -13.455 -0.274 1.00 0.00 H new ATOM 265 N VAL A 18 2.065 -9.377 -4.063 1.00 0.00 N ATOM 266 CA VAL A 18 1.683 -9.138 -5.480 1.00 0.00 C ATOM 267 C VAL A 18 2.905 -8.676 -6.272 1.00 0.00 C ATOM 268 O VAL A 18 3.295 -9.284 -7.250 1.00 0.00 O ATOM 269 CB VAL A 18 0.612 -8.042 -5.526 1.00 0.00 C ATOM 270 CG1 VAL A 18 0.117 -7.847 -6.950 1.00 0.00 C ATOM 271 CG2 VAL A 18 -0.576 -8.432 -4.649 1.00 0.00 C ATOM 0 H VAL A 18 1.468 -8.920 -3.373 1.00 0.00 H new ATOM 0 HA VAL A 18 1.297 -10.060 -5.915 1.00 0.00 H new ATOM 0 HB VAL A 18 1.057 -7.117 -5.161 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.643 -7.066 -6.967 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.951 -7.556 -7.588 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.313 -8.779 -7.317 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.331 -7.647 -4.689 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.005 -9.366 -5.012 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.241 -8.562 -3.620 1.00 0.00 H new ATOM 281 N CYS A 19 3.495 -7.593 -5.866 1.00 0.00 N ATOM 282 CA CYS A 19 4.677 -7.063 -6.596 1.00 0.00 C ATOM 283 C CYS A 19 5.913 -7.895 -6.258 1.00 0.00 C ATOM 284 O CYS A 19 6.865 -7.948 -7.009 1.00 0.00 O ATOM 285 CB CYS A 19 4.898 -5.613 -6.174 1.00 0.00 C ATOM 286 SG CYS A 19 3.298 -4.773 -6.046 1.00 0.00 S ATOM 0 H CYS A 19 3.209 -7.047 -5.054 1.00 0.00 H new ATOM 0 HA CYS A 19 4.504 -7.116 -7.671 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.418 -5.577 -5.217 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.531 -5.104 -6.900 1.00 0.00 H new ATOM 291 N GLY A 20 5.900 -8.548 -5.136 1.00 0.00 N ATOM 292 CA GLY A 20 7.068 -9.387 -4.748 1.00 0.00 C ATOM 293 C GLY A 20 8.358 -8.568 -4.839 1.00 0.00 C ATOM 294 O GLY A 20 8.471 -7.503 -4.267 1.00 0.00 O ATOM 0 H GLY A 20 5.130 -8.539 -4.467 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.936 -9.760 -3.732 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.134 -10.257 -5.401 1.00 0.00 H new ATOM 298 N GLU A 21 9.335 -9.067 -5.547 1.00 0.00 N ATOM 299 CA GLU A 21 10.625 -8.329 -5.668 1.00 0.00 C ATOM 300 C GLU A 21 10.486 -7.191 -6.677 1.00 0.00 C ATOM 301 O GLU A 21 11.316 -6.305 -6.740 1.00 0.00 O ATOM 302 CB GLU A 21 11.714 -9.287 -6.148 1.00 0.00 C ATOM 303 CG GLU A 21 12.015 -10.308 -5.052 1.00 0.00 C ATOM 304 CD GLU A 21 13.262 -11.110 -5.429 1.00 0.00 C ATOM 305 OE1 GLU A 21 13.433 -11.383 -6.606 1.00 0.00 O ATOM 306 OE2 GLU A 21 14.025 -11.438 -4.535 1.00 0.00 O ATOM 0 H GLU A 21 9.295 -9.955 -6.047 1.00 0.00 H new ATOM 0 HA GLU A 21 10.890 -7.918 -4.694 1.00 0.00 H new ATOM 0 HB2 GLU A 21 11.390 -9.797 -7.055 1.00 0.00 H new ATOM 0 HB3 GLU A 21 12.617 -8.731 -6.400 1.00 0.00 H new ATOM 0 HG2 GLU A 21 12.170 -9.800 -4.100 1.00 0.00 H new ATOM 0 HG3 GLU A 21 11.165 -10.978 -4.921 1.00 0.00 H new ATOM 313 N ARG A 22 9.454 -7.203 -7.470 1.00 0.00 N ATOM 314 CA ARG A 22 9.290 -6.115 -8.469 1.00 0.00 C ATOM 315 C ARG A 22 9.324 -4.768 -7.753 1.00 0.00 C ATOM 316 O ARG A 22 9.710 -3.762 -8.316 1.00 0.00 O ATOM 317 CB ARG A 22 7.945 -6.255 -9.185 1.00 0.00 C ATOM 318 CG ARG A 22 7.830 -7.638 -9.832 1.00 0.00 C ATOM 319 CD ARG A 22 6.484 -7.747 -10.557 1.00 0.00 C ATOM 320 NE ARG A 22 6.575 -7.058 -11.875 1.00 0.00 N ATOM 321 CZ ARG A 22 5.664 -7.266 -12.786 1.00 0.00 C ATOM 322 NH1 ARG A 22 4.674 -8.080 -12.544 1.00 0.00 N ATOM 323 NH2 ARG A 22 5.745 -6.661 -13.939 1.00 0.00 N ATOM 0 H ARG A 22 8.722 -7.913 -7.470 1.00 0.00 H new ATOM 0 HA ARG A 22 10.098 -6.179 -9.198 1.00 0.00 H new ATOM 0 HB2 ARG A 22 7.130 -6.109 -8.476 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.848 -5.481 -9.946 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.648 -7.793 -10.535 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.911 -8.416 -9.072 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.219 -8.795 -10.699 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.696 -7.298 -9.953 1.00 0.00 H new ATOM 0 HE ARG A 22 7.350 -6.423 -12.065 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.612 -8.554 -11.643 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.962 -8.243 -13.256 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.520 -6.026 -14.128 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.033 -6.823 -14.651 1.00 0.00 H new ATOM 337 N GLY A 23 8.907 -4.734 -6.518 1.00 0.00 N ATOM 338 CA GLY A 23 8.899 -3.446 -5.779 1.00 0.00 C ATOM 339 C GLY A 23 7.720 -2.616 -6.277 1.00 0.00 C ATOM 340 O GLY A 23 7.242 -2.808 -7.377 1.00 0.00 O ATOM 0 H GLY A 23 8.573 -5.541 -5.992 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.813 -3.624 -4.707 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.835 -2.911 -5.939 1.00 0.00 H new ATOM 344 N PHE A 24 7.233 -1.703 -5.486 1.00 0.00 N ATOM 345 CA PHE A 24 6.078 -0.885 -5.934 1.00 0.00 C ATOM 346 C PHE A 24 6.043 0.434 -5.175 1.00 0.00 C ATOM 347 O PHE A 24 6.793 0.655 -4.244 1.00 0.00 O ATOM 348 CB PHE A 24 4.787 -1.657 -5.671 1.00 0.00 C ATOM 349 CG PHE A 24 4.559 -1.786 -4.181 1.00 0.00 C ATOM 350 CD1 PHE A 24 5.090 -2.878 -3.487 1.00 0.00 C ATOM 351 CD2 PHE A 24 3.811 -0.818 -3.494 1.00 0.00 C ATOM 352 CE1 PHE A 24 4.873 -3.007 -2.111 1.00 0.00 C ATOM 353 CE2 PHE A 24 3.597 -0.950 -2.116 1.00 0.00 C ATOM 354 CZ PHE A 24 4.126 -2.044 -1.427 1.00 0.00 C ATOM 0 H PHE A 24 7.584 -1.490 -4.552 1.00 0.00 H new ATOM 0 HA PHE A 24 6.177 -0.677 -6.999 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.945 -1.142 -6.133 1.00 0.00 H new ATOM 0 HB3 PHE A 24 4.845 -2.646 -6.126 1.00 0.00 H new ATOM 0 HD1 PHE A 24 5.668 -3.623 -4.014 1.00 0.00 H new ATOM 0 HD2 PHE A 24 3.401 0.027 -4.027 1.00 0.00 H new ATOM 0 HE1 PHE A 24 5.283 -3.851 -1.577 1.00 0.00 H new ATOM 0 HE2 PHE A 24 3.022 -0.205 -1.586 1.00 0.00 H new ATOM 0 HZ PHE A 24 3.958 -2.146 -0.365 1.00 0.00 H new ATOM 364 N PHE A 25 5.164 1.306 -5.577 1.00 0.00 N ATOM 365 CA PHE A 25 5.029 2.634 -4.911 1.00 0.00 C ATOM 366 C PHE A 25 3.648 2.736 -4.269 1.00 0.00 C ATOM 367 O PHE A 25 2.653 2.359 -4.854 1.00 0.00 O ATOM 368 CB PHE A 25 5.171 3.739 -5.962 1.00 0.00 C ATOM 369 CG PHE A 25 4.192 3.487 -7.088 1.00 0.00 C ATOM 370 CD1 PHE A 25 2.852 3.881 -6.960 1.00 0.00 C ATOM 371 CD2 PHE A 25 4.624 2.851 -8.258 1.00 0.00 C ATOM 372 CE1 PHE A 25 1.946 3.638 -8.002 1.00 0.00 C ATOM 373 CE2 PHE A 25 3.719 2.610 -9.300 1.00 0.00 C ATOM 374 CZ PHE A 25 2.381 3.003 -9.171 1.00 0.00 C ATOM 0 H PHE A 25 4.520 1.153 -6.353 1.00 0.00 H new ATOM 0 HA PHE A 25 5.801 2.743 -4.149 1.00 0.00 H new ATOM 0 HB2 PHE A 25 4.981 4.713 -5.511 1.00 0.00 H new ATOM 0 HB3 PHE A 25 6.190 3.760 -6.349 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.518 4.372 -6.058 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.655 2.546 -8.357 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.914 3.940 -7.903 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.053 2.121 -10.203 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.684 2.816 -9.974 1.00 0.00 H new ATOM 384 N TYR A 26 3.572 3.259 -3.079 1.00 0.00 N ATOM 385 CA TYR A 26 2.245 3.403 -2.427 1.00 0.00 C ATOM 386 C TYR A 26 1.537 4.587 -3.081 1.00 0.00 C ATOM 387 O TYR A 26 2.118 5.296 -3.878 1.00 0.00 O ATOM 388 CB TYR A 26 2.408 3.644 -0.919 1.00 0.00 C ATOM 389 CG TYR A 26 1.126 3.262 -0.207 1.00 0.00 C ATOM 390 CD1 TYR A 26 0.706 1.926 -0.198 1.00 0.00 C ATOM 391 CD2 TYR A 26 0.355 4.240 0.436 1.00 0.00 C ATOM 392 CE1 TYR A 26 -0.481 1.572 0.456 1.00 0.00 C ATOM 393 CE2 TYR A 26 -0.830 3.883 1.088 1.00 0.00 C ATOM 394 CZ TYR A 26 -1.248 2.550 1.099 1.00 0.00 C ATOM 395 OH TYR A 26 -2.417 2.199 1.743 1.00 0.00 O ATOM 0 H TYR A 26 4.367 3.591 -2.533 1.00 0.00 H new ATOM 0 HA TYR A 26 1.661 2.491 -2.552 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.240 3.055 -0.533 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.644 4.691 -0.730 1.00 0.00 H new ATOM 0 HD1 TYR A 26 1.296 1.170 -0.694 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.676 5.271 0.428 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.805 0.542 0.464 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.422 4.638 1.583 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.826 2.998 2.138 1.00 0.00 H new ATOM 405 N THR A 27 0.293 4.806 -2.781 1.00 0.00 N ATOM 406 CA THR A 27 -0.414 5.940 -3.428 1.00 0.00 C ATOM 407 C THR A 27 0.248 7.262 -3.026 1.00 0.00 C ATOM 408 O THR A 27 1.165 7.292 -2.229 1.00 0.00 O ATOM 409 CB THR A 27 -1.883 5.937 -3.017 1.00 0.00 C ATOM 410 OG1 THR A 27 -2.538 7.008 -3.664 1.00 0.00 O ATOM 411 CG2 THR A 27 -2.013 6.087 -1.499 1.00 0.00 C ATOM 0 H THR A 27 -0.261 4.257 -2.124 1.00 0.00 H new ATOM 0 HA THR A 27 -0.353 5.831 -4.511 1.00 0.00 H new ATOM 0 HB THR A 27 -2.340 4.991 -3.308 1.00 0.00 H new ATOM 0 HG1 THR A 27 -3.504 6.941 -3.512 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.067 6.083 -1.222 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.505 5.258 -1.007 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.559 7.027 -1.186 1.00 0.00 H new ATOM 419 N ASP A 28 -0.188 8.351 -3.603 1.00 0.00 N ATOM 420 CA ASP A 28 0.436 9.672 -3.294 1.00 0.00 C ATOM 421 C ASP A 28 0.651 9.816 -1.759 1.00 0.00 C ATOM 422 O ASP A 28 -0.141 9.305 -0.992 1.00 0.00 O ATOM 423 CB ASP A 28 -0.491 10.799 -3.818 1.00 0.00 C ATOM 424 CG ASP A 28 0.264 11.711 -4.797 1.00 0.00 C ATOM 425 OD1 ASP A 28 0.996 11.187 -5.620 1.00 0.00 O ATOM 426 OD2 ASP A 28 0.094 12.916 -4.705 1.00 0.00 O ATOM 0 H ASP A 28 -0.952 8.383 -4.278 1.00 0.00 H new ATOM 0 HA ASP A 28 1.408 9.744 -3.783 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -1.358 10.363 -4.314 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -0.866 11.387 -2.980 1.00 0.00 H new ATOM 431 N PRO A 29 1.705 10.515 -1.347 1.00 0.00 N ATOM 432 CA PRO A 29 1.997 10.727 0.092 1.00 0.00 C ATOM 433 C PRO A 29 1.074 11.815 0.670 1.00 0.00 C ATOM 434 O PRO A 29 1.098 12.095 1.852 1.00 0.00 O ATOM 435 CB PRO A 29 3.453 11.230 0.105 1.00 0.00 C ATOM 436 CG PRO A 29 3.733 11.788 -1.311 1.00 0.00 C ATOM 437 CD PRO A 29 2.700 11.141 -2.253 1.00 0.00 C ATOM 0 HA PRO A 29 1.846 9.825 0.686 1.00 0.00 H new ATOM 0 HB2 PRO A 29 3.591 12.003 0.861 1.00 0.00 H new ATOM 0 HB3 PRO A 29 4.142 10.421 0.347 1.00 0.00 H new ATOM 0 HG2 PRO A 29 3.642 12.874 -1.324 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.748 11.549 -1.627 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.234 11.884 -2.900 1.00 0.00 H new ATOM 0 HD3 PRO A 29 3.166 10.400 -2.902 1.00 0.00 H new ATOM 445 N THR A 30 0.303 12.460 -0.159 1.00 0.00 N ATOM 446 CA THR A 30 -0.570 13.563 0.339 1.00 0.00 C ATOM 447 C THR A 30 -1.450 13.083 1.497 1.00 0.00 C ATOM 448 O THR A 30 -1.634 13.783 2.473 1.00 0.00 O ATOM 449 CB THR A 30 -1.443 14.060 -0.813 1.00 0.00 C ATOM 450 OG1 THR A 30 -2.365 13.044 -1.182 1.00 0.00 O ATOM 451 CG2 THR A 30 -0.548 14.402 -2.007 1.00 0.00 C ATOM 0 H THR A 30 0.238 12.273 -1.160 1.00 0.00 H new ATOM 0 HA THR A 30 0.056 14.375 0.709 1.00 0.00 H new ATOM 0 HB THR A 30 -1.994 14.948 -0.502 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.926 13.363 -1.919 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.164 14.757 -2.833 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.159 15.180 -1.720 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.001 13.512 -2.319 1.00 0.00 H new ATOM 459 N GLY A 31 -1.986 11.902 1.413 1.00 0.00 N ATOM 460 CA GLY A 31 -2.839 11.393 2.528 1.00 0.00 C ATOM 461 C GLY A 31 -4.133 12.212 2.628 1.00 0.00 C ATOM 462 O GLY A 31 -5.086 11.798 3.259 1.00 0.00 O ATOM 0 H GLY A 31 -1.874 11.265 0.624 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.078 10.343 2.361 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.291 11.450 3.469 1.00 0.00 H new ATOM 466 N GLY A 32 -4.184 13.366 2.010 1.00 0.00 N ATOM 467 CA GLY A 32 -5.425 14.203 2.071 1.00 0.00 C ATOM 468 C GLY A 32 -6.261 13.937 0.823 1.00 0.00 C ATOM 469 O GLY A 32 -7.425 14.276 0.748 1.00 0.00 O ATOM 0 H GLY A 32 -3.420 13.766 1.465 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.998 13.963 2.967 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.165 15.260 2.132 1.00 0.00 H new ATOM 473 N GLY A 33 -5.666 13.315 -0.149 1.00 0.00 N ATOM 474 CA GLY A 33 -6.386 12.987 -1.404 1.00 0.00 C ATOM 475 C GLY A 33 -5.431 12.212 -2.314 1.00 0.00 C ATOM 476 O GLY A 33 -5.180 12.622 -3.430 1.00 0.00 O ATOM 0 H GLY A 33 -4.692 13.014 -0.126 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.273 12.392 -1.189 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.725 13.898 -1.897 1.00 0.00 H new ATOM 480 N PRO A 34 -4.905 11.114 -1.808 1.00 0.00 N ATOM 481 CA PRO A 34 -3.957 10.285 -2.571 1.00 0.00 C ATOM 482 C PRO A 34 -4.690 9.567 -3.706 1.00 0.00 C ATOM 483 O PRO A 34 -5.868 9.765 -3.927 1.00 0.00 O ATOM 484 CB PRO A 34 -3.436 9.266 -1.539 1.00 0.00 C ATOM 485 CG PRO A 34 -4.460 9.250 -0.386 1.00 0.00 C ATOM 486 CD PRO A 34 -5.205 10.595 -0.449 1.00 0.00 C ATOM 0 HA PRO A 34 -3.155 10.865 -3.027 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.339 8.276 -1.986 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.448 9.551 -1.177 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -5.154 8.416 -0.494 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.961 9.127 0.575 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -6.277 10.464 -0.300 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.857 11.280 0.325 1.00 0.00 H new ATOM 494 N ARG A 35 -3.999 8.719 -4.408 1.00 0.00 N ATOM 495 CA ARG A 35 -4.641 7.960 -5.513 1.00 0.00 C ATOM 496 C ARG A 35 -5.732 7.062 -4.920 1.00 0.00 C ATOM 497 O ARG A 35 -5.492 5.919 -4.586 1.00 0.00 O ATOM 498 CB ARG A 35 -3.578 7.096 -6.206 1.00 0.00 C ATOM 499 CG ARG A 35 -4.032 6.731 -7.622 1.00 0.00 C ATOM 500 CD ARG A 35 -3.052 5.719 -8.222 1.00 0.00 C ATOM 501 NE ARG A 35 -3.506 5.327 -9.586 1.00 0.00 N ATOM 502 CZ ARG A 35 -2.683 4.720 -10.397 1.00 0.00 C ATOM 503 NH1 ARG A 35 -1.462 4.461 -10.013 1.00 0.00 N ATOM 504 NH2 ARG A 35 -3.079 4.372 -11.590 1.00 0.00 N ATOM 0 H ARG A 35 -3.010 8.517 -4.263 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.082 8.643 -6.239 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.632 7.635 -6.248 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.403 6.189 -5.628 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.037 6.310 -7.597 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.076 7.625 -8.244 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.053 6.151 -8.271 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.987 4.838 -7.583 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.459 5.533 -9.886 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.152 4.733 -9.080 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.818 3.987 -10.646 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.033 4.574 -11.890 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.435 3.898 -12.223 1.00 0.00 H new ATOM 518 N ARG A 36 -6.926 7.564 -4.780 1.00 0.00 N ATOM 519 CA ARG A 36 -8.011 6.721 -4.202 1.00 0.00 C ATOM 520 C ARG A 36 -8.164 5.487 -5.087 1.00 0.00 C ATOM 521 O ARG A 36 -8.802 4.516 -4.732 1.00 0.00 O ATOM 522 CB ARG A 36 -9.342 7.512 -4.154 1.00 0.00 C ATOM 523 CG ARG A 36 -9.073 9.022 -4.281 1.00 0.00 C ATOM 524 CD ARG A 36 -8.936 9.423 -5.765 1.00 0.00 C ATOM 525 NE ARG A 36 -7.851 10.445 -5.917 1.00 0.00 N ATOM 526 CZ ARG A 36 -7.786 11.490 -5.132 1.00 0.00 C ATOM 527 NH1 ARG A 36 -8.748 11.749 -4.290 1.00 0.00 N ATOM 528 NH2 ARG A 36 -6.773 12.307 -5.227 1.00 0.00 N ATOM 0 H ARG A 36 -7.197 8.513 -5.038 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.759 6.430 -3.182 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -9.997 7.184 -4.961 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.861 7.306 -3.218 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -9.886 9.582 -3.820 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -8.162 9.282 -3.742 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -8.708 8.545 -6.369 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -9.881 9.825 -6.131 1.00 0.00 H new ATOM 0 HE ARG A 36 -7.149 10.324 -6.647 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -9.560 11.134 -4.239 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -8.688 12.566 -3.682 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.037 12.130 -5.911 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.717 13.123 -4.618 1.00 0.00 H new ATOM 542 N GLY A 37 -7.582 5.538 -6.246 1.00 0.00 N ATOM 543 CA GLY A 37 -7.680 4.393 -7.190 1.00 0.00 C ATOM 544 C GLY A 37 -7.140 3.113 -6.548 1.00 0.00 C ATOM 545 O GLY A 37 -7.529 2.029 -6.924 1.00 0.00 O ATOM 0 H GLY A 37 -7.037 6.330 -6.585 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.719 4.247 -7.485 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.119 4.615 -8.098 1.00 0.00 H new ATOM 549 N ILE A 38 -6.232 3.214 -5.598 1.00 0.00 N ATOM 550 CA ILE A 38 -5.672 1.973 -4.955 1.00 0.00 C ATOM 551 C ILE A 38 -6.320 1.738 -3.576 1.00 0.00 C ATOM 552 O ILE A 38 -6.833 0.672 -3.299 1.00 0.00 O ATOM 553 CB ILE A 38 -4.115 2.099 -4.845 1.00 0.00 C ATOM 554 CG1 ILE A 38 -3.412 0.762 -5.202 1.00 0.00 C ATOM 555 CG2 ILE A 38 -3.654 2.545 -3.444 1.00 0.00 C ATOM 556 CD1 ILE A 38 -4.143 -0.460 -4.610 1.00 0.00 C ATOM 0 H ILE A 38 -5.857 4.094 -5.243 1.00 0.00 H new ATOM 0 HA ILE A 38 -5.905 1.107 -5.574 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.830 2.868 -5.563 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.358 0.660 -6.286 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.387 0.783 -4.833 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -2.566 2.616 -3.424 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -4.085 3.519 -3.212 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -3.984 1.816 -2.703 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.613 -1.371 -4.888 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.174 -0.375 -3.524 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -5.160 -0.499 -5.000 1.00 0.00 H new ATOM 568 N VAL A 39 -6.253 2.700 -2.694 1.00 0.00 N ATOM 569 CA VAL A 39 -6.809 2.493 -1.326 1.00 0.00 C ATOM 570 C VAL A 39 -8.319 2.259 -1.370 1.00 0.00 C ATOM 571 O VAL A 39 -8.790 1.206 -1.007 1.00 0.00 O ATOM 572 CB VAL A 39 -6.503 3.718 -0.453 1.00 0.00 C ATOM 573 CG1 VAL A 39 -6.707 3.350 1.019 1.00 0.00 C ATOM 574 CG2 VAL A 39 -5.048 4.173 -0.674 1.00 0.00 C ATOM 0 H VAL A 39 -5.839 3.617 -2.861 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.339 1.607 -0.899 1.00 0.00 H new ATOM 0 HB VAL A 39 -7.174 4.532 -0.726 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.491 4.217 1.644 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -7.739 3.037 1.176 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -6.036 2.534 1.286 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -4.840 5.043 -0.051 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.369 3.364 -0.406 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -4.904 4.435 -1.722 1.00 0.00 H new ATOM 584 N GLU A 40 -9.085 3.224 -1.792 1.00 0.00 N ATOM 585 CA GLU A 40 -10.565 3.029 -1.823 1.00 0.00 C ATOM 586 C GLU A 40 -10.918 1.772 -2.623 1.00 0.00 C ATOM 587 O GLU A 40 -11.713 0.959 -2.196 1.00 0.00 O ATOM 588 CB GLU A 40 -11.234 4.242 -2.472 1.00 0.00 C ATOM 589 CG GLU A 40 -11.168 5.442 -1.523 1.00 0.00 C ATOM 590 CD GLU A 40 -12.054 6.566 -2.062 1.00 0.00 C ATOM 591 OE1 GLU A 40 -12.735 6.336 -3.048 1.00 0.00 O ATOM 592 OE2 GLU A 40 -12.038 7.638 -1.479 1.00 0.00 O ATOM 0 H GLU A 40 -8.756 4.134 -2.115 1.00 0.00 H new ATOM 0 HA GLU A 40 -10.922 2.916 -0.800 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -10.737 4.483 -3.412 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -12.273 4.012 -2.710 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -11.499 5.150 -0.526 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -10.139 5.789 -1.429 1.00 0.00 H new ATOM 599 N GLN A 41 -10.348 1.612 -3.783 1.00 0.00 N ATOM 600 CA GLN A 41 -10.671 0.414 -4.611 1.00 0.00 C ATOM 601 C GLN A 41 -10.627 -0.853 -3.756 1.00 0.00 C ATOM 602 O GLN A 41 -11.593 -1.586 -3.666 1.00 0.00 O ATOM 603 CB GLN A 41 -9.658 0.291 -5.753 1.00 0.00 C ATOM 604 CG GLN A 41 -10.154 -0.745 -6.763 1.00 0.00 C ATOM 605 CD GLN A 41 -9.213 -0.785 -7.957 1.00 0.00 C ATOM 606 OE1 GLN A 41 -9.720 -0.773 -9.154 1.00 0.00 O flip ATOM 607 NE2 GLN A 41 -8.009 -0.829 -7.803 1.00 0.00 N flip ATOM 0 H GLN A 41 -9.673 2.257 -4.195 1.00 0.00 H new ATOM 0 HA GLN A 41 -11.675 0.531 -5.019 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -9.525 1.256 -6.241 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -8.685 -0.004 -5.360 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -10.206 -1.728 -6.295 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -11.163 -0.494 -7.091 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -7.615 -0.838 -6.862 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -7.392 -0.857 -8.615 1.00 0.00 H new ATOM 616 N CYS A 42 -9.509 -1.134 -3.148 1.00 0.00 N ATOM 617 CA CYS A 42 -9.393 -2.371 -2.324 1.00 0.00 C ATOM 618 C CYS A 42 -9.912 -2.145 -0.896 1.00 0.00 C ATOM 619 O CYS A 42 -10.339 -3.073 -0.237 1.00 0.00 O ATOM 620 CB CYS A 42 -7.928 -2.798 -2.284 1.00 0.00 C ATOM 621 SG CYS A 42 -7.323 -3.005 -3.975 1.00 0.00 S ATOM 0 H CYS A 42 -8.667 -0.559 -3.186 1.00 0.00 H new ATOM 0 HA CYS A 42 -10.003 -3.153 -2.776 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.333 -2.049 -1.761 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -7.824 -3.731 -1.731 1.00 0.00 H new ATOM 626 N CYS A 43 -9.889 -0.934 -0.403 1.00 0.00 N ATOM 627 CA CYS A 43 -10.395 -0.692 0.986 1.00 0.00 C ATOM 628 C CYS A 43 -11.912 -0.531 0.943 1.00 0.00 C ATOM 629 O CYS A 43 -12.638 -1.179 1.669 1.00 0.00 O ATOM 630 CB CYS A 43 -9.765 0.576 1.578 1.00 0.00 C ATOM 631 SG CYS A 43 -10.427 0.842 3.244 1.00 0.00 S ATOM 0 H CYS A 43 -9.546 -0.108 -0.894 1.00 0.00 H new ATOM 0 HA CYS A 43 -10.124 -1.541 1.614 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -8.680 0.475 1.616 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -9.983 1.436 0.945 1.00 0.00 H new ATOM 636 N HIS A 44 -12.395 0.332 0.094 1.00 0.00 N ATOM 637 CA HIS A 44 -13.864 0.538 -0.001 1.00 0.00 C ATOM 638 C HIS A 44 -14.515 -0.718 -0.581 1.00 0.00 C ATOM 639 O HIS A 44 -15.663 -1.011 -0.311 1.00 0.00 O ATOM 640 CB HIS A 44 -14.152 1.734 -0.915 1.00 0.00 C ATOM 641 CG HIS A 44 -15.574 2.186 -0.726 1.00 0.00 C ATOM 642 ND1 HIS A 44 -15.903 3.295 0.044 1.00 0.00 N ATOM 643 CD2 HIS A 44 -16.765 1.693 -1.203 1.00 0.00 C ATOM 644 CE1 HIS A 44 -17.242 3.431 0.008 1.00 0.00 C ATOM 645 NE2 HIS A 44 -17.809 2.481 -0.737 1.00 0.00 N ATOM 0 H HIS A 44 -11.834 0.903 -0.538 1.00 0.00 H new ATOM 0 HA HIS A 44 -14.271 0.733 0.991 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -13.467 2.551 -0.687 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -13.983 1.457 -1.956 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -16.872 0.828 -1.841 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -17.788 4.211 0.518 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -18.804 2.359 -0.925 1.00 0.00 H new ATOM 653 N SER A 45 -13.790 -1.464 -1.381 1.00 0.00 N ATOM 654 CA SER A 45 -14.367 -2.708 -1.986 1.00 0.00 C ATOM 655 C SER A 45 -13.346 -3.843 -1.932 1.00 0.00 C ATOM 656 O SER A 45 -12.202 -3.654 -1.571 1.00 0.00 O ATOM 657 CB SER A 45 -14.738 -2.445 -3.444 1.00 0.00 C ATOM 658 OG SER A 45 -15.013 -3.683 -4.088 1.00 0.00 O ATOM 0 H SER A 45 -12.824 -1.266 -1.641 1.00 0.00 H new ATOM 0 HA SER A 45 -15.255 -2.992 -1.421 1.00 0.00 H new ATOM 0 HB2 SER A 45 -15.609 -1.792 -3.498 1.00 0.00 H new ATOM 0 HB3 SER A 45 -13.922 -1.931 -3.952 1.00 0.00 H new ATOM 0 HG SER A 45 -15.253 -3.519 -5.024 1.00 0.00 H new ATOM 664 N ILE A 46 -13.761 -5.024 -2.299 1.00 0.00 N ATOM 665 CA ILE A 46 -12.843 -6.196 -2.288 1.00 0.00 C ATOM 666 C ILE A 46 -12.184 -6.326 -3.667 1.00 0.00 C ATOM 667 O ILE A 46 -12.772 -6.846 -4.594 1.00 0.00 O ATOM 668 CB ILE A 46 -13.664 -7.459 -1.994 1.00 0.00 C ATOM 669 CG1 ILE A 46 -14.702 -7.173 -0.895 1.00 0.00 C ATOM 670 CG2 ILE A 46 -12.743 -8.587 -1.539 1.00 0.00 C ATOM 671 CD1 ILE A 46 -14.010 -6.703 0.391 1.00 0.00 C ATOM 0 H ILE A 46 -14.711 -5.229 -2.610 1.00 0.00 H new ATOM 0 HA ILE A 46 -12.074 -6.068 -1.526 1.00 0.00 H new ATOM 0 HB ILE A 46 -14.180 -7.758 -2.906 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -15.402 -6.411 -1.237 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -15.284 -8.072 -0.694 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -13.335 -9.479 -1.333 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -12.019 -8.805 -2.324 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -12.216 -8.284 -0.634 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -14.760 -6.506 1.157 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -13.329 -7.478 0.742 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -13.449 -5.791 0.190 1.00 0.00 H new ATOM 683 N CYS A 47 -10.971 -5.858 -3.814 1.00 0.00 N ATOM 684 CA CYS A 47 -10.283 -5.959 -5.139 1.00 0.00 C ATOM 685 C CYS A 47 -9.429 -7.228 -5.177 1.00 0.00 C ATOM 686 O CYS A 47 -8.972 -7.712 -4.160 1.00 0.00 O ATOM 687 CB CYS A 47 -9.393 -4.727 -5.357 1.00 0.00 C ATOM 688 SG CYS A 47 -7.841 -4.901 -4.436 1.00 0.00 S ATOM 0 H CYS A 47 -10.427 -5.411 -3.076 1.00 0.00 H new ATOM 0 HA CYS A 47 -11.030 -6.004 -5.931 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -9.182 -4.606 -6.419 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -9.918 -3.829 -5.032 1.00 0.00 H new ATOM 693 N SER A 48 -9.203 -7.767 -6.345 1.00 0.00 N ATOM 694 CA SER A 48 -8.372 -9.001 -6.457 1.00 0.00 C ATOM 695 C SER A 48 -6.898 -8.603 -6.597 1.00 0.00 C ATOM 696 O SER A 48 -6.572 -7.457 -6.834 1.00 0.00 O ATOM 697 CB SER A 48 -8.821 -9.814 -7.682 1.00 0.00 C ATOM 698 OG SER A 48 -10.186 -9.528 -7.957 1.00 0.00 O ATOM 0 H SER A 48 -9.559 -7.405 -7.229 1.00 0.00 H new ATOM 0 HA SER A 48 -8.495 -9.614 -5.564 1.00 0.00 H new ATOM 0 HB2 SER A 48 -8.204 -9.565 -8.545 1.00 0.00 H new ATOM 0 HB3 SER A 48 -8.691 -10.880 -7.494 1.00 0.00 H new ATOM 0 HG SER A 48 -10.477 -10.043 -8.739 1.00 0.00 H new ATOM 704 N LEU A 49 -6.011 -9.545 -6.457 1.00 0.00 N ATOM 705 CA LEU A 49 -4.562 -9.234 -6.586 1.00 0.00 C ATOM 706 C LEU A 49 -4.316 -8.617 -7.956 1.00 0.00 C ATOM 707 O LEU A 49 -3.486 -7.747 -8.126 1.00 0.00 O ATOM 708 CB LEU A 49 -3.744 -10.523 -6.452 1.00 0.00 C ATOM 709 CG LEU A 49 -4.171 -11.304 -5.196 1.00 0.00 C ATOM 710 CD1 LEU A 49 -3.125 -12.373 -4.871 1.00 0.00 C ATOM 711 CD2 LEU A 49 -4.276 -10.365 -3.997 1.00 0.00 C ATOM 0 H LEU A 49 -6.228 -10.522 -6.258 1.00 0.00 H new ATOM 0 HA LEU A 49 -4.261 -8.538 -5.803 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -3.883 -11.143 -7.338 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.682 -10.283 -6.395 1.00 0.00 H new ATOM 0 HG LEU A 49 -5.139 -11.764 -5.393 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -3.431 -12.923 -3.981 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -3.036 -13.062 -5.711 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -2.162 -11.896 -4.689 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.579 -10.932 -3.116 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.308 -9.899 -3.814 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -5.017 -9.592 -4.204 1.00 0.00 H new ATOM 723 N TYR A 50 -5.050 -9.064 -8.931 1.00 0.00 N ATOM 724 CA TYR A 50 -4.913 -8.537 -10.303 1.00 0.00 C ATOM 725 C TYR A 50 -4.801 -7.019 -10.270 1.00 0.00 C ATOM 726 O TYR A 50 -3.854 -6.435 -10.759 1.00 0.00 O ATOM 727 CB TYR A 50 -6.174 -8.940 -11.066 1.00 0.00 C ATOM 728 CG TYR A 50 -5.879 -8.978 -12.525 1.00 0.00 C ATOM 729 CD1 TYR A 50 -5.283 -10.109 -13.054 1.00 0.00 C ATOM 730 CD2 TYR A 50 -6.196 -7.892 -13.333 1.00 0.00 C ATOM 731 CE1 TYR A 50 -4.994 -10.171 -14.420 1.00 0.00 C ATOM 732 CE2 TYR A 50 -5.913 -7.940 -14.701 1.00 0.00 C ATOM 733 CZ TYR A 50 -5.310 -9.084 -15.248 1.00 0.00 C ATOM 734 OH TYR A 50 -5.027 -9.138 -16.598 1.00 0.00 O ATOM 0 H TYR A 50 -5.757 -9.792 -8.826 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.018 -8.936 -10.782 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -6.520 -9.917 -10.728 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -6.977 -8.230 -10.864 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -5.041 -10.943 -12.412 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.659 -7.015 -12.905 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -4.529 -11.052 -14.836 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -6.157 -7.100 -15.335 1.00 0.00 H new ATOM 0 HH TYR A 50 -5.311 -8.303 -17.025 1.00 0.00 H new ATOM 744 N GLN A 51 -5.771 -6.385 -9.697 1.00 0.00 N ATOM 745 CA GLN A 51 -5.746 -4.902 -9.624 1.00 0.00 C ATOM 746 C GLN A 51 -4.509 -4.466 -8.857 1.00 0.00 C ATOM 747 O GLN A 51 -3.826 -3.535 -9.235 1.00 0.00 O ATOM 748 CB GLN A 51 -7.001 -4.405 -8.910 1.00 0.00 C ATOM 749 CG GLN A 51 -8.211 -5.194 -9.422 1.00 0.00 C ATOM 750 CD GLN A 51 -9.498 -4.501 -8.989 1.00 0.00 C ATOM 751 OE1 GLN A 51 -9.665 -3.245 -9.278 1.00 0.00 O flip ATOM 752 NE2 GLN A 51 -10.359 -5.108 -8.384 1.00 0.00 N flip ATOM 0 H GLN A 51 -6.586 -6.828 -9.273 1.00 0.00 H new ATOM 0 HA GLN A 51 -5.719 -4.481 -10.629 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -6.897 -4.533 -7.833 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -7.141 -3.340 -9.093 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -8.175 -5.269 -10.509 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -8.185 -6.211 -9.032 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -10.225 -6.094 -8.159 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -11.216 -4.632 -8.102 1.00 0.00 H new ATOM 761 N LEU A 52 -4.202 -5.140 -7.790 1.00 0.00 N ATOM 762 CA LEU A 52 -2.997 -4.764 -7.019 1.00 0.00 C ATOM 763 C LEU A 52 -1.782 -4.954 -7.912 1.00 0.00 C ATOM 764 O LEU A 52 -0.805 -4.236 -7.825 1.00 0.00 O ATOM 765 CB LEU A 52 -2.882 -5.647 -5.784 1.00 0.00 C ATOM 766 CG LEU A 52 -4.067 -5.380 -4.845 1.00 0.00 C ATOM 767 CD1 LEU A 52 -3.910 -6.249 -3.612 1.00 0.00 C ATOM 768 CD2 LEU A 52 -4.101 -3.902 -4.419 1.00 0.00 C ATOM 0 H LEU A 52 -4.731 -5.930 -7.422 1.00 0.00 H new ATOM 0 HA LEU A 52 -3.062 -3.725 -6.696 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.866 -6.697 -6.076 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.944 -5.446 -5.267 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.996 -5.613 -5.366 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.744 -6.072 -2.933 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.898 -7.299 -3.906 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -2.975 -6.002 -3.109 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.948 -3.734 -3.754 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.176 -3.652 -3.899 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -4.203 -3.271 -5.302 1.00 0.00 H new ATOM 780 N GLU A 53 -1.848 -5.918 -8.782 1.00 0.00 N ATOM 781 CA GLU A 53 -0.718 -6.173 -9.707 1.00 0.00 C ATOM 782 C GLU A 53 -0.659 -5.013 -10.704 1.00 0.00 C ATOM 783 O GLU A 53 0.269 -4.880 -11.477 1.00 0.00 O ATOM 784 CB GLU A 53 -0.961 -7.527 -10.428 1.00 0.00 C ATOM 785 CG GLU A 53 0.291 -8.431 -10.358 1.00 0.00 C ATOM 786 CD GLU A 53 0.289 -9.416 -11.532 1.00 0.00 C ATOM 787 OE1 GLU A 53 -0.627 -10.217 -11.606 1.00 0.00 O ATOM 788 OE2 GLU A 53 1.205 -9.351 -12.336 1.00 0.00 O ATOM 0 H GLU A 53 -2.645 -6.545 -8.892 1.00 0.00 H new ATOM 0 HA GLU A 53 0.232 -6.236 -9.176 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.808 -8.038 -9.971 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.223 -7.345 -11.470 1.00 0.00 H new ATOM 0 HG2 GLU A 53 1.193 -7.820 -10.386 1.00 0.00 H new ATOM 0 HG3 GLU A 53 0.304 -8.976 -9.414 1.00 0.00 H new ATOM 795 N ASN A 54 -1.660 -4.180 -10.681 1.00 0.00 N ATOM 796 CA ASN A 54 -1.707 -3.020 -11.609 1.00 0.00 C ATOM 797 C ASN A 54 -0.750 -1.930 -11.117 1.00 0.00 C ATOM 798 O ASN A 54 -0.244 -1.142 -11.891 1.00 0.00 O ATOM 799 CB ASN A 54 -3.146 -2.479 -11.642 1.00 0.00 C ATOM 800 CG ASN A 54 -3.389 -1.698 -12.935 1.00 0.00 C ATOM 801 OD1 ASN A 54 -2.460 -1.229 -13.562 1.00 0.00 O ATOM 802 ND2 ASN A 54 -4.613 -1.541 -13.360 1.00 0.00 N ATOM 0 H ASN A 54 -2.458 -4.256 -10.050 1.00 0.00 H new ATOM 0 HA ASN A 54 -1.404 -3.327 -12.610 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -3.854 -3.304 -11.569 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -3.319 -1.833 -10.781 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -4.792 -1.023 -14.221 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -5.391 -1.936 -12.832 1.00 0.00 H new ATOM 809 N TYR A 55 -0.507 -1.875 -9.832 1.00 0.00 N ATOM 810 CA TYR A 55 0.408 -0.832 -9.274 1.00 0.00 C ATOM 811 C TYR A 55 1.779 -1.441 -8.969 1.00 0.00 C ATOM 812 O TYR A 55 2.638 -0.793 -8.404 1.00 0.00 O ATOM 813 CB TYR A 55 -0.205 -0.279 -7.988 1.00 0.00 C ATOM 814 CG TYR A 55 -1.668 -0.017 -8.221 1.00 0.00 C ATOM 815 CD1 TYR A 55 -2.585 -1.051 -8.059 1.00 0.00 C ATOM 816 CD2 TYR A 55 -2.101 1.250 -8.605 1.00 0.00 C ATOM 817 CE1 TYR A 55 -3.952 -0.823 -8.280 1.00 0.00 C ATOM 818 CE2 TYR A 55 -3.464 1.485 -8.830 1.00 0.00 C ATOM 819 CZ TYR A 55 -4.390 0.448 -8.666 1.00 0.00 C ATOM 820 OH TYR A 55 -5.732 0.679 -8.887 1.00 0.00 O ATOM 0 H TYR A 55 -0.905 -2.511 -9.141 1.00 0.00 H new ATOM 0 HA TYR A 55 0.536 -0.032 -10.003 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.074 -0.990 -7.172 1.00 0.00 H new ATOM 0 HB3 TYR A 55 0.301 0.641 -7.694 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -2.244 -2.032 -7.762 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -1.387 2.051 -8.729 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -4.663 -1.626 -8.153 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -3.800 2.466 -9.130 1.00 0.00 H new ATOM 0 HH TYR A 55 -6.118 1.132 -8.109 1.00 0.00 H new ATOM 830 N CYS A 56 2.005 -2.675 -9.340 1.00 0.00 N ATOM 831 CA CYS A 56 3.335 -3.292 -9.065 1.00 0.00 C ATOM 832 C CYS A 56 4.329 -2.840 -10.136 1.00 0.00 C ATOM 833 O CYS A 56 4.292 -3.296 -11.261 1.00 0.00 O ATOM 834 CB CYS A 56 3.225 -4.818 -9.090 1.00 0.00 C ATOM 835 SG CYS A 56 2.260 -5.388 -7.667 1.00 0.00 S ATOM 0 H CYS A 56 1.333 -3.276 -9.817 1.00 0.00 H new ATOM 0 HA CYS A 56 3.678 -2.977 -8.080 1.00 0.00 H new ATOM 0 HB2 CYS A 56 2.750 -5.142 -10.016 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.219 -5.264 -9.068 1.00 0.00 H new ATOM 840 N ASN A 57 5.217 -1.946 -9.796 1.00 0.00 N ATOM 841 CA ASN A 57 6.212 -1.465 -10.796 1.00 0.00 C ATOM 842 C ASN A 57 5.488 -1.068 -12.086 1.00 0.00 C ATOM 843 O ASN A 57 5.148 0.096 -12.217 1.00 0.00 O ATOM 844 CB ASN A 57 7.216 -2.580 -11.097 1.00 0.00 C ATOM 845 CG ASN A 57 8.151 -2.136 -12.223 1.00 0.00 C ATOM 846 OD1 ASN A 57 7.704 -1.787 -13.297 1.00 0.00 O ATOM 847 ND2 ASN A 57 9.441 -2.135 -12.021 1.00 0.00 N ATOM 848 OXT ASN A 57 5.288 -1.935 -12.921 1.00 0.00 O ATOM 0 H ASN A 57 5.296 -1.528 -8.869 1.00 0.00 H new ATOM 0 HA ASN A 57 6.740 -0.600 -10.394 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.793 -2.815 -10.203 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.689 -3.490 -11.385 1.00 0.00 H new ATOM 0 HD21 ASN A 57 10.074 -1.841 -12.765 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.816 -2.428 -11.119 1.00 0.00 H new TER 855 ASN A 57