USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 429 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 NoAdj-H: A 51 HIS HD1 : A 51 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD NoAdj-H: A 55 HIS HD1 : A 55 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 52 SER OG : rot 180:sc= 0.148 USER MOD Set 1.2: A 53 ASN : amide:sc= -0.0419 K(o=0.11,f=-4.3!) USER MOD Set 2.1: A 27 TYR OH : rot -120:sc= 0.307 USER MOD Set 2.2: A 39 GLN : amide:sc= -0.709 X(o=-0.4,f=-0.64) USER MOD Set 3.1: A 21 SER OG : rot -150:sc= -0.141 USER MOD Set 3.2: A 23 MET CE :methyl 180:sc= 0 (180deg=0) 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 33:sc= 0.339 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HE2:sc= -0.821 K(o=-0.82,f=-5.4!) USER MOD Single : A 19 SER OG : rot 180:sc= 0.00451 USER MOD Single : A 22 MET CE :methyl -177:sc= -9.09! (180deg=-9.21!) USER MOD Single : A 30 GLN : amide:sc= -0.0509 X(o=-0.051,f=-0.21) USER MOD Single : A 31 GLN : amide:sc= -0.714 K(o=-0.71,f=-1.4!) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=-0.0036) USER MOD Single : A 34 ASN : amide:sc= -0.0434 X(o=-0.043,f=-0.02) USER MOD Single : A 35 TYR OH : rot 0:sc= -1.01 USER MOD Single : A 36 GLN : amide:sc= 1.24 K(o=1.2,f=-9.9!) USER MOD Single : A 46 HIS :FLIP no HE2:sc= 0.0789 F(o=-0.42,f=0.079) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc= -0.0696 K(o=-0.07,f=-1.7!) USER MOD Single : A 57 MET CE :methyl -130:sc= -3.95! (180deg=-8.51!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot -170:sc= 0 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.407 -4.472 -14.371 1.00 0.00 N ATOM 2 CA GLY A 1 -16.836 -3.645 -15.484 1.00 0.00 C ATOM 3 C GLY A 1 -15.669 -3.052 -16.249 1.00 0.00 C ATOM 4 O GLY A 1 -15.019 -3.742 -17.035 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.241 -4.854 -13.880 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.825 -5.257 -14.726 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.848 -3.899 -13.708 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.446 -4.242 -16.162 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.469 -2.840 -15.112 1.00 0.00 H new ATOM 8 N SER A 2 -15.404 -1.770 -16.021 1.00 0.00 N ATOM 9 CA SER A 2 -14.311 -1.083 -16.699 1.00 0.00 C ATOM 10 C SER A 2 -13.604 -0.118 -15.752 1.00 0.00 C ATOM 11 O SER A 2 -14.214 0.817 -15.233 1.00 0.00 O ATOM 12 CB SER A 2 -14.836 -0.325 -17.919 1.00 0.00 C ATOM 13 OG SER A 2 -13.774 0.260 -18.653 1.00 0.00 O ATOM 0 H SER A 2 -15.931 -1.186 -15.372 1.00 0.00 H new ATOM 0 HA SER A 2 -13.592 -1.833 -17.028 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.394 -1.006 -18.561 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.531 0.451 -17.597 1.00 0.00 H new ATOM 0 HG SER A 2 -14.136 0.737 -19.429 1.00 0.00 H new ATOM 19 N SER A 3 -12.315 -0.353 -15.530 1.00 0.00 N ATOM 20 CA SER A 3 -11.525 0.492 -14.643 1.00 0.00 C ATOM 21 C SER A 3 -10.043 0.418 -14.998 1.00 0.00 C ATOM 22 O SER A 3 -9.446 -0.658 -14.996 1.00 0.00 O ATOM 23 CB SER A 3 -11.733 0.073 -13.186 1.00 0.00 C ATOM 24 OG SER A 3 -11.337 -1.272 -12.981 1.00 0.00 O ATOM 0 H SER A 3 -11.795 -1.122 -15.953 1.00 0.00 H new ATOM 0 HA SER A 3 -11.860 1.521 -14.770 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.159 0.728 -12.530 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.782 0.192 -12.916 1.00 0.00 H new ATOM 0 HG SER A 3 -10.583 -1.484 -13.570 1.00 0.00 H new ATOM 30 N GLY A 4 -9.456 1.571 -15.305 1.00 0.00 N ATOM 31 CA GLY A 4 -8.049 1.616 -15.659 1.00 0.00 C ATOM 32 C GLY A 4 -7.679 2.884 -16.402 1.00 0.00 C ATOM 33 O GLY A 4 -7.968 3.022 -17.590 1.00 0.00 O ATOM 0 H GLY A 4 -9.930 2.474 -15.315 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.447 1.540 -14.753 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.805 0.752 -16.277 1.00 0.00 H new ATOM 37 N SER A 5 -7.038 3.813 -15.700 1.00 0.00 N ATOM 38 CA SER A 5 -6.633 5.079 -16.300 1.00 0.00 C ATOM 39 C SER A 5 -5.317 5.567 -15.701 1.00 0.00 C ATOM 40 O SER A 5 -4.939 5.170 -14.599 1.00 0.00 O ATOM 41 CB SER A 5 -7.721 6.136 -16.097 1.00 0.00 C ATOM 42 OG SER A 5 -7.991 6.332 -14.720 1.00 0.00 O ATOM 0 H SER A 5 -6.788 3.713 -14.716 1.00 0.00 H new ATOM 0 HA SER A 5 -6.489 4.917 -17.368 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.406 7.078 -16.547 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.632 5.827 -16.609 1.00 0.00 H new ATOM 0 HG SER A 5 -8.688 7.013 -14.617 1.00 0.00 H new ATOM 48 N SER A 6 -4.623 6.430 -16.436 1.00 0.00 N ATOM 49 CA SER A 6 -3.347 6.970 -15.981 1.00 0.00 C ATOM 50 C SER A 6 -3.547 7.906 -14.793 1.00 0.00 C ATOM 51 O SER A 6 -4.674 8.169 -14.377 1.00 0.00 O ATOM 52 CB SER A 6 -2.649 7.714 -17.120 1.00 0.00 C ATOM 53 OG SER A 6 -2.438 6.862 -18.233 1.00 0.00 O ATOM 0 H SER A 6 -4.923 6.770 -17.350 1.00 0.00 H new ATOM 0 HA SER A 6 -2.720 6.137 -15.664 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.252 8.570 -17.423 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.693 8.105 -16.771 1.00 0.00 H new ATOM 0 HG SER A 6 -1.992 7.362 -18.948 1.00 0.00 H new ATOM 59 N GLY A 7 -2.441 8.408 -14.251 1.00 0.00 N ATOM 60 CA GLY A 7 -2.514 9.309 -13.116 1.00 0.00 C ATOM 61 C GLY A 7 -1.289 9.224 -12.228 1.00 0.00 C ATOM 62 O GLY A 7 -0.271 8.652 -12.616 1.00 0.00 O ATOM 0 H GLY A 7 -1.496 8.207 -14.578 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.628 10.332 -13.475 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.402 9.076 -12.528 1.00 0.00 H new ATOM 66 N VAL A 8 -1.385 9.798 -11.032 1.00 0.00 N ATOM 67 CA VAL A 8 -0.276 9.785 -10.087 1.00 0.00 C ATOM 68 C VAL A 8 -0.680 9.124 -8.774 1.00 0.00 C ATOM 69 O VAL A 8 0.078 8.342 -8.200 1.00 0.00 O ATOM 70 CB VAL A 8 0.231 11.210 -9.796 1.00 0.00 C ATOM 71 CG1 VAL A 8 0.796 11.843 -11.058 1.00 0.00 C ATOM 72 CG2 VAL A 8 -0.886 12.064 -9.216 1.00 0.00 C ATOM 0 H VAL A 8 -2.220 10.278 -10.696 1.00 0.00 H new ATOM 0 HA VAL A 8 0.526 9.209 -10.549 1.00 0.00 H new ATOM 0 HB VAL A 8 1.031 11.149 -9.059 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.149 12.849 -10.833 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.626 11.241 -11.427 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.018 11.893 -11.820 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.510 13.068 -9.016 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.709 12.120 -9.929 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.240 11.618 -8.287 1.00 0.00 H new ATOM 82 N PHE A 9 -1.881 9.443 -8.302 1.00 0.00 N ATOM 83 CA PHE A 9 -2.387 8.881 -7.056 1.00 0.00 C ATOM 84 C PHE A 9 -2.743 7.407 -7.229 1.00 0.00 C ATOM 85 O PHE A 9 -3.173 6.982 -8.302 1.00 0.00 O ATOM 86 CB PHE A 9 -3.615 9.661 -6.581 1.00 0.00 C ATOM 87 CG PHE A 9 -3.297 11.052 -6.114 1.00 0.00 C ATOM 88 CD1 PHE A 9 -2.436 11.260 -5.049 1.00 0.00 C ATOM 89 CD2 PHE A 9 -3.860 12.153 -6.740 1.00 0.00 C ATOM 90 CE1 PHE A 9 -2.143 12.540 -4.617 1.00 0.00 C ATOM 91 CE2 PHE A 9 -3.570 13.435 -6.313 1.00 0.00 C ATOM 92 CZ PHE A 9 -2.709 13.628 -5.250 1.00 0.00 C ATOM 0 H PHE A 9 -2.522 10.088 -8.764 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.601 8.961 -6.305 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.338 9.716 -7.395 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.091 9.113 -5.768 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.989 10.413 -4.551 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.534 12.007 -7.572 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.471 12.689 -3.784 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.016 14.284 -6.809 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.479 14.629 -4.915 1.00 0.00 H new ATOM 102 N HIS A 10 -2.560 6.631 -6.165 1.00 0.00 N ATOM 103 CA HIS A 10 -2.861 5.204 -6.199 1.00 0.00 C ATOM 104 C HIS A 10 -4.014 4.870 -5.258 1.00 0.00 C ATOM 105 O HIS A 10 -4.198 5.498 -4.214 1.00 0.00 O ATOM 106 CB HIS A 10 -1.623 4.391 -5.816 1.00 0.00 C ATOM 107 CG HIS A 10 -0.497 4.518 -6.795 1.00 0.00 C ATOM 108 ND1 HIS A 10 0.369 5.591 -6.811 1.00 0.00 N ATOM 109 CD2 HIS A 10 -0.097 3.698 -7.795 1.00 0.00 C ATOM 110 CE1 HIS A 10 1.253 5.426 -7.779 1.00 0.00 C ATOM 111 NE2 HIS A 10 0.992 4.285 -8.391 1.00 0.00 N ATOM 0 H HIS A 10 -2.205 6.966 -5.269 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.157 4.944 -7.215 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.277 4.712 -4.833 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.901 3.341 -5.729 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.550 2.758 -8.072 1.00 0.00 H new ATOM 0 HE1 HIS A 10 2.053 6.108 -8.027 1.00 0.00 H new ATOM 0 HE2 HIS A 10 1.515 3.902 -9.179 1.00 0.00 H new ATOM 119 N PRO A 11 -4.811 3.859 -5.633 1.00 0.00 N ATOM 120 CA PRO A 11 -5.961 3.419 -4.837 1.00 0.00 C ATOM 121 C PRO A 11 -5.540 2.735 -3.541 1.00 0.00 C ATOM 122 O PRO A 11 -5.349 1.520 -3.502 1.00 0.00 O ATOM 123 CB PRO A 11 -6.672 2.426 -5.759 1.00 0.00 C ATOM 124 CG PRO A 11 -5.604 1.920 -6.667 1.00 0.00 C ATOM 125 CD PRO A 11 -4.652 3.067 -6.864 1.00 0.00 C ATOM 0 HA PRO A 11 -6.586 4.256 -4.527 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.126 1.614 -5.191 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.472 2.909 -6.320 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.095 1.061 -6.230 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -6.023 1.593 -7.618 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -3.626 2.721 -6.989 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.902 3.649 -7.751 1.00 0.00 H new ATOM 133 N VAL A 12 -5.398 3.524 -2.480 1.00 0.00 N ATOM 134 CA VAL A 12 -5.002 2.994 -1.181 1.00 0.00 C ATOM 135 C VAL A 12 -6.220 2.612 -0.348 1.00 0.00 C ATOM 136 O VAL A 12 -6.639 3.359 0.536 1.00 0.00 O ATOM 137 CB VAL A 12 -4.155 4.012 -0.394 1.00 0.00 C ATOM 138 CG1 VAL A 12 -3.586 3.375 0.864 1.00 0.00 C ATOM 139 CG2 VAL A 12 -3.042 4.568 -1.269 1.00 0.00 C ATOM 0 H VAL A 12 -5.551 4.532 -2.495 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.403 2.104 -1.372 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.799 4.839 -0.094 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.991 4.110 1.406 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.402 3.030 1.498 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.956 2.528 0.590 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.454 5.286 -0.697 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.398 3.753 -1.601 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.475 5.064 -2.137 1.00 0.00 H new ATOM 149 N GLU A 13 -6.785 1.443 -0.637 1.00 0.00 N ATOM 150 CA GLU A 13 -7.956 0.962 0.086 1.00 0.00 C ATOM 151 C GLU A 13 -7.841 -0.532 0.376 1.00 0.00 C ATOM 152 O GLU A 13 -7.192 -1.271 -0.365 1.00 0.00 O ATOM 153 CB GLU A 13 -9.229 1.241 -0.717 1.00 0.00 C ATOM 154 CG GLU A 13 -9.662 2.697 -0.684 1.00 0.00 C ATOM 155 CD GLU A 13 -8.821 3.577 -1.587 1.00 0.00 C ATOM 156 OE1 GLU A 13 -8.466 3.124 -2.695 1.00 0.00 O ATOM 157 OE2 GLU A 13 -8.517 4.720 -1.185 1.00 0.00 O ATOM 0 H GLU A 13 -6.451 0.813 -1.366 1.00 0.00 H new ATOM 0 HA GLU A 13 -8.010 1.495 1.035 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -9.068 0.942 -1.753 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -10.037 0.621 -0.328 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -10.707 2.768 -0.985 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -9.599 3.068 0.339 1.00 0.00 H new ATOM 164 N CYS A 14 -8.475 -0.969 1.458 1.00 0.00 N ATOM 165 CA CYS A 14 -8.445 -2.373 1.848 1.00 0.00 C ATOM 166 C CYS A 14 -9.541 -3.160 1.135 1.00 0.00 C ATOM 167 O CYS A 14 -10.340 -2.594 0.389 1.00 0.00 O ATOM 168 CB CYS A 14 -8.609 -2.507 3.363 1.00 0.00 C ATOM 169 SG CYS A 14 -7.864 -4.017 4.061 1.00 0.00 S ATOM 0 H CYS A 14 -9.017 -0.370 2.081 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.479 -2.784 1.556 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.161 -1.638 3.845 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.672 -2.493 3.605 1.00 0.00 H new ATOM 174 N SER A 15 -9.573 -4.467 1.372 1.00 0.00 N ATOM 175 CA SER A 15 -10.569 -5.333 0.751 1.00 0.00 C ATOM 176 C SER A 15 -11.790 -5.491 1.652 1.00 0.00 C ATOM 177 O SER A 15 -12.926 -5.304 1.217 1.00 0.00 O ATOM 178 CB SER A 15 -9.965 -6.704 0.446 1.00 0.00 C ATOM 179 OG SER A 15 -10.602 -7.306 -0.668 1.00 0.00 O ATOM 0 H SER A 15 -8.921 -4.950 1.990 1.00 0.00 H new ATOM 0 HA SER A 15 -10.886 -4.868 -0.183 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.899 -6.599 0.246 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.063 -7.350 1.318 1.00 0.00 H new ATOM 0 HG SER A 15 -10.196 -8.181 -0.843 1.00 0.00 H new ATOM 185 N TYR A 16 -11.546 -5.838 2.911 1.00 0.00 N ATOM 186 CA TYR A 16 -12.624 -6.025 3.875 1.00 0.00 C ATOM 187 C TYR A 16 -12.979 -4.708 4.557 1.00 0.00 C ATOM 188 O TYR A 16 -14.027 -4.119 4.290 1.00 0.00 O ATOM 189 CB TYR A 16 -12.224 -7.064 4.924 1.00 0.00 C ATOM 190 CG TYR A 16 -13.330 -7.395 5.901 1.00 0.00 C ATOM 191 CD1 TYR A 16 -13.525 -6.632 7.045 1.00 0.00 C ATOM 192 CD2 TYR A 16 -14.180 -8.472 5.678 1.00 0.00 C ATOM 193 CE1 TYR A 16 -14.534 -6.932 7.940 1.00 0.00 C ATOM 194 CE2 TYR A 16 -15.193 -8.778 6.567 1.00 0.00 C ATOM 195 CZ TYR A 16 -15.365 -8.006 7.696 1.00 0.00 C ATOM 196 OH TYR A 16 -16.372 -8.307 8.585 1.00 0.00 O ATOM 0 H TYR A 16 -10.611 -5.995 3.288 1.00 0.00 H new ATOM 0 HA TYR A 16 -13.501 -6.382 3.336 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.912 -7.978 4.418 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -11.360 -6.696 5.477 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -12.877 -5.790 7.238 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -14.047 -9.080 4.795 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.671 -6.329 8.826 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -15.846 -9.617 6.378 1.00 0.00 H new ATOM 0 HH TYR A 16 -16.866 -9.091 8.266 1.00 0.00 H new ATOM 206 N CYS A 17 -12.098 -4.250 5.440 1.00 0.00 N ATOM 207 CA CYS A 17 -12.315 -3.002 6.162 1.00 0.00 C ATOM 208 C CYS A 17 -12.297 -1.811 5.208 1.00 0.00 C ATOM 209 O CYS A 17 -12.714 -0.709 5.566 1.00 0.00 O ATOM 210 CB CYS A 17 -11.247 -2.820 7.242 1.00 0.00 C ATOM 211 SG CYS A 17 -9.681 -2.120 6.629 1.00 0.00 S ATOM 0 H CYS A 17 -11.226 -4.725 5.673 1.00 0.00 H new ATOM 0 HA CYS A 17 -13.296 -3.052 6.635 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.642 -2.170 8.023 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -11.044 -3.786 7.704 1.00 0.00 H new ATOM 216 N HIS A 18 -11.812 -2.041 3.992 1.00 0.00 N ATOM 217 CA HIS A 18 -11.740 -0.988 2.986 1.00 0.00 C ATOM 218 C HIS A 18 -11.451 0.363 3.632 1.00 0.00 C ATOM 219 O HIS A 18 -12.193 1.326 3.440 1.00 0.00 O ATOM 220 CB HIS A 18 -13.047 -0.919 2.195 1.00 0.00 C ATOM 221 CG HIS A 18 -14.259 -0.733 3.057 1.00 0.00 C ATOM 222 ND1 HIS A 18 -14.556 0.454 3.692 1.00 0.00 N ATOM 223 CD2 HIS A 18 -15.252 -1.592 3.385 1.00 0.00 C ATOM 224 CE1 HIS A 18 -15.678 0.317 4.375 1.00 0.00 C ATOM 225 NE2 HIS A 18 -16.121 -0.916 4.205 1.00 0.00 N ATOM 0 H HIS A 18 -11.463 -2.947 3.680 1.00 0.00 H new ATOM 0 HA HIS A 18 -10.923 -1.227 2.305 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -12.988 -0.096 1.482 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -13.160 -1.835 1.615 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -13.996 1.305 3.642 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -15.344 -2.618 3.062 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -16.153 1.083 4.971 1.00 0.00 H new ATOM 233 N SER A 19 -10.368 0.426 4.401 1.00 0.00 N ATOM 234 CA SER A 19 -9.983 1.658 5.080 1.00 0.00 C ATOM 235 C SER A 19 -9.489 2.698 4.080 1.00 0.00 C ATOM 236 O SER A 19 -9.477 2.457 2.873 1.00 0.00 O ATOM 237 CB SER A 19 -8.895 1.374 6.118 1.00 0.00 C ATOM 238 OG SER A 19 -8.937 2.321 7.172 1.00 0.00 O ATOM 0 H SER A 19 -9.742 -0.362 4.569 1.00 0.00 H new ATOM 0 HA SER A 19 -10.863 2.056 5.586 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.026 0.370 6.521 1.00 0.00 H new ATOM 0 HB3 SER A 19 -7.916 1.400 5.640 1.00 0.00 H new ATOM 0 HG SER A 19 -8.233 2.117 7.823 1.00 0.00 H new ATOM 244 N GLU A 20 -9.082 3.856 4.592 1.00 0.00 N ATOM 245 CA GLU A 20 -8.588 4.933 3.743 1.00 0.00 C ATOM 246 C GLU A 20 -7.274 5.491 4.283 1.00 0.00 C ATOM 247 O GLU A 20 -6.429 5.964 3.522 1.00 0.00 O ATOM 248 CB GLU A 20 -9.627 6.052 3.644 1.00 0.00 C ATOM 249 CG GLU A 20 -9.913 6.736 4.970 1.00 0.00 C ATOM 250 CD GLU A 20 -10.612 8.071 4.799 1.00 0.00 C ATOM 251 OE1 GLU A 20 -10.194 8.851 3.918 1.00 0.00 O ATOM 252 OE2 GLU A 20 -11.577 8.335 5.546 1.00 0.00 O ATOM 0 H GLU A 20 -9.085 4.071 5.589 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.409 4.524 2.748 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.279 6.797 2.928 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -10.556 5.640 3.250 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.531 6.083 5.586 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -8.976 6.887 5.506 1.00 0.00 H new ATOM 259 N SER A 21 -7.110 5.434 5.600 1.00 0.00 N ATOM 260 CA SER A 21 -5.902 5.937 6.243 1.00 0.00 C ATOM 261 C SER A 21 -4.683 5.724 5.350 1.00 0.00 C ATOM 262 O SER A 21 -4.641 4.790 4.551 1.00 0.00 O ATOM 263 CB SER A 21 -5.689 5.243 7.590 1.00 0.00 C ATOM 264 OG SER A 21 -5.193 3.928 7.414 1.00 0.00 O ATOM 0 H SER A 21 -7.799 5.044 6.243 1.00 0.00 H new ATOM 0 HA SER A 21 -6.027 7.007 6.409 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.989 5.821 8.194 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.631 5.209 8.138 1.00 0.00 H new ATOM 0 HG SER A 21 -5.498 3.362 8.153 1.00 0.00 H new ATOM 270 N MET A 22 -3.693 6.599 5.494 1.00 0.00 N ATOM 271 CA MET A 22 -2.472 6.507 4.702 1.00 0.00 C ATOM 272 C MET A 22 -1.333 5.912 5.525 1.00 0.00 C ATOM 273 O MET A 22 -0.227 6.450 5.552 1.00 0.00 O ATOM 274 CB MET A 22 -2.071 7.889 4.181 1.00 0.00 C ATOM 275 CG MET A 22 -1.239 7.841 2.910 1.00 0.00 C ATOM 276 SD MET A 22 -2.240 7.986 1.418 1.00 0.00 S ATOM 277 CE MET A 22 -3.155 6.447 1.473 1.00 0.00 C ATOM 0 H MET A 22 -3.712 7.379 6.151 1.00 0.00 H new ATOM 0 HA MET A 22 -2.667 5.849 3.855 1.00 0.00 H new ATOM 0 HB2 MET A 22 -2.972 8.473 3.994 1.00 0.00 H new ATOM 0 HB3 MET A 22 -1.508 8.411 4.955 1.00 0.00 H new ATOM 0 HG2 MET A 22 -0.505 8.647 2.930 1.00 0.00 H new ATOM 0 HG3 MET A 22 -0.683 6.904 2.880 1.00 0.00 H new ATOM 0 HE1 MET A 22 -3.781 6.364 0.585 1.00 0.00 H new ATOM 0 HE2 MET A 22 -2.458 5.610 1.505 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.784 6.429 2.363 1.00 0.00 H new ATOM 287 N MET A 23 -1.613 4.798 6.194 1.00 0.00 N ATOM 288 CA MET A 23 -0.611 4.130 7.017 1.00 0.00 C ATOM 289 C MET A 23 -0.530 2.645 6.676 1.00 0.00 C ATOM 290 O MET A 23 0.556 2.074 6.601 1.00 0.00 O ATOM 291 CB MET A 23 -0.937 4.308 8.501 1.00 0.00 C ATOM 292 CG MET A 23 -2.310 3.782 8.888 1.00 0.00 C ATOM 293 SD MET A 23 -2.501 3.588 10.671 1.00 0.00 S ATOM 294 CE MET A 23 -4.208 4.089 10.884 1.00 0.00 C ATOM 0 H MET A 23 -2.524 4.339 6.182 1.00 0.00 H new ATOM 0 HA MET A 23 0.357 4.586 6.809 1.00 0.00 H new ATOM 0 HB2 MET A 23 -0.180 3.796 9.095 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.878 5.367 8.753 1.00 0.00 H new ATOM 0 HG2 MET A 23 -3.074 4.464 8.517 1.00 0.00 H new ATOM 0 HG3 MET A 23 -2.477 2.821 8.402 1.00 0.00 H new ATOM 0 HE1 MET A 23 -4.478 4.023 11.938 1.00 0.00 H new ATOM 0 HE2 MET A 23 -4.331 5.116 10.541 1.00 0.00 H new ATOM 0 HE3 MET A 23 -4.855 3.433 10.302 1.00 0.00 H new ATOM 304 N GLY A 24 -1.689 2.026 6.472 1.00 0.00 N ATOM 305 CA GLY A 24 -1.727 0.613 6.142 1.00 0.00 C ATOM 306 C GLY A 24 -0.945 0.290 4.884 1.00 0.00 C ATOM 307 O GLY A 24 -0.258 1.150 4.334 1.00 0.00 O ATOM 0 H GLY A 24 -2.602 2.478 6.529 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.323 0.038 6.975 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.763 0.301 6.012 1.00 0.00 H new ATOM 311 N PHE A 25 -1.048 -0.954 4.429 1.00 0.00 N ATOM 312 CA PHE A 25 -0.342 -1.390 3.229 1.00 0.00 C ATOM 313 C PHE A 25 -1.051 -2.577 2.583 1.00 0.00 C ATOM 314 O PHE A 25 -1.920 -3.201 3.191 1.00 0.00 O ATOM 315 CB PHE A 25 1.101 -1.767 3.569 1.00 0.00 C ATOM 316 CG PHE A 25 1.984 -0.581 3.836 1.00 0.00 C ATOM 317 CD1 PHE A 25 1.951 0.525 3.002 1.00 0.00 C ATOM 318 CD2 PHE A 25 2.846 -0.573 4.920 1.00 0.00 C ATOM 319 CE1 PHE A 25 2.761 1.618 3.245 1.00 0.00 C ATOM 320 CE2 PHE A 25 3.658 0.518 5.168 1.00 0.00 C ATOM 321 CZ PHE A 25 3.617 1.614 4.329 1.00 0.00 C ATOM 0 H PHE A 25 -1.613 -1.678 4.872 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.336 -0.562 2.520 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.102 -2.415 4.445 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.521 -2.344 2.745 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.285 0.533 2.152 1.00 0.00 H new ATOM 0 HD2 PHE A 25 2.884 -1.428 5.579 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.725 2.474 2.588 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.324 0.513 6.018 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.253 2.466 4.520 1.00 0.00 H new ATOM 331 N ARG A 26 -0.673 -2.881 1.345 1.00 0.00 N ATOM 332 CA ARG A 26 -1.272 -3.991 0.615 1.00 0.00 C ATOM 333 C ARG A 26 -0.667 -5.321 1.054 1.00 0.00 C ATOM 334 O ARG A 26 0.476 -5.635 0.722 1.00 0.00 O ATOM 335 CB ARG A 26 -1.077 -3.803 -0.891 1.00 0.00 C ATOM 336 CG ARG A 26 -1.770 -4.863 -1.732 1.00 0.00 C ATOM 337 CD ARG A 26 -3.283 -4.757 -1.627 1.00 0.00 C ATOM 338 NE ARG A 26 -3.951 -5.241 -2.832 1.00 0.00 N ATOM 339 CZ ARG A 26 -4.036 -4.540 -3.957 1.00 0.00 C ATOM 340 NH1 ARG A 26 -3.498 -3.331 -4.031 1.00 0.00 N ATOM 341 NH2 ARG A 26 -4.660 -5.049 -5.012 1.00 0.00 N ATOM 0 H ARG A 26 0.045 -2.374 0.827 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.339 -4.006 0.838 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.453 -2.821 -1.178 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.010 -3.814 -1.115 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.468 -4.757 -2.774 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.450 -5.853 -1.407 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.628 -5.330 -0.766 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.562 -3.718 -1.450 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.376 -6.168 -2.808 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.017 -2.936 -3.223 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.565 -2.795 -4.896 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.075 -5.979 -4.959 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.725 -4.510 -5.875 1.00 0.00 H new ATOM 355 N TYR A 27 -1.442 -6.098 1.803 1.00 0.00 N ATOM 356 CA TYR A 27 -0.982 -7.393 2.291 1.00 0.00 C ATOM 357 C TYR A 27 -1.869 -8.519 1.768 1.00 0.00 C ATOM 358 O TYR A 27 -2.956 -8.762 2.293 1.00 0.00 O ATOM 359 CB TYR A 27 -0.966 -7.409 3.820 1.00 0.00 C ATOM 360 CG TYR A 27 -0.021 -6.396 4.427 1.00 0.00 C ATOM 361 CD1 TYR A 27 1.341 -6.437 4.155 1.00 0.00 C ATOM 362 CD2 TYR A 27 -0.491 -5.398 5.272 1.00 0.00 C ATOM 363 CE1 TYR A 27 2.207 -5.514 4.707 1.00 0.00 C ATOM 364 CE2 TYR A 27 0.368 -4.470 5.827 1.00 0.00 C ATOM 365 CZ TYR A 27 1.716 -4.532 5.542 1.00 0.00 C ATOM 366 OH TYR A 27 2.576 -3.611 6.095 1.00 0.00 O ATOM 0 H TYR A 27 -2.391 -5.854 2.085 1.00 0.00 H new ATOM 0 HA TYR A 27 0.031 -7.553 1.922 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.974 -7.218 4.187 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.685 -8.405 4.162 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.729 -7.204 3.501 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.546 -5.347 5.499 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.263 -5.561 4.486 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.014 -3.700 6.481 1.00 0.00 H new ATOM 0 HH TYR A 27 2.530 -3.666 7.072 1.00 0.00 H new ATOM 376 N ARG A 28 -1.397 -9.203 0.732 1.00 0.00 N ATOM 377 CA ARG A 28 -2.146 -10.303 0.137 1.00 0.00 C ATOM 378 C ARG A 28 -1.720 -11.639 0.737 1.00 0.00 C ATOM 379 O ARG A 28 -0.543 -12.001 0.701 1.00 0.00 O ATOM 380 CB ARG A 28 -1.944 -10.325 -1.380 1.00 0.00 C ATOM 381 CG ARG A 28 -3.001 -11.124 -2.124 1.00 0.00 C ATOM 382 CD ARG A 28 -2.701 -11.194 -3.613 1.00 0.00 C ATOM 383 NE ARG A 28 -1.804 -12.299 -3.939 1.00 0.00 N ATOM 384 CZ ARG A 28 -1.588 -12.730 -5.177 1.00 0.00 C ATOM 385 NH1 ARG A 28 -2.202 -12.152 -6.200 1.00 0.00 N ATOM 386 NH2 ARG A 28 -0.757 -13.742 -5.394 1.00 0.00 N ATOM 0 H ARG A 28 -0.499 -9.015 0.287 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.203 -10.148 0.354 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.946 -9.301 -1.753 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.962 -10.743 -1.601 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.052 -12.133 -1.714 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.979 -10.668 -1.970 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.633 -11.309 -4.166 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.252 -10.255 -3.937 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.316 -12.766 -3.174 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.842 -11.375 -6.038 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.034 -12.485 -7.150 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.283 -14.190 -4.610 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.592 -14.072 -6.345 1.00 0.00 H new ATOM 400 N CYS A 29 -2.683 -12.368 1.289 1.00 0.00 N ATOM 401 CA CYS A 29 -2.409 -13.664 1.899 1.00 0.00 C ATOM 402 C CYS A 29 -1.439 -14.473 1.043 1.00 0.00 C ATOM 403 O CYS A 29 -1.231 -14.170 -0.132 1.00 0.00 O ATOM 404 CB CYS A 29 -3.710 -14.446 2.093 1.00 0.00 C ATOM 405 SG CYS A 29 -3.467 -16.210 2.474 1.00 0.00 S ATOM 0 H CYS A 29 -3.662 -12.083 1.327 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.950 -13.490 2.872 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.281 -13.986 2.900 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.311 -14.360 1.188 1.00 0.00 H new ATOM 410 N GLN A 30 -0.850 -15.504 1.640 1.00 0.00 N ATOM 411 CA GLN A 30 0.098 -16.357 0.932 1.00 0.00 C ATOM 412 C GLN A 30 -0.611 -17.200 -0.123 1.00 0.00 C ATOM 413 O GLN A 30 -0.507 -16.930 -1.319 1.00 0.00 O ATOM 414 CB GLN A 30 0.834 -17.265 1.918 1.00 0.00 C ATOM 415 CG GLN A 30 1.879 -16.539 2.750 1.00 0.00 C ATOM 416 CD GLN A 30 3.011 -17.448 3.187 1.00 0.00 C ATOM 417 OE1 GLN A 30 2.803 -18.400 3.940 1.00 0.00 O ATOM 418 NE2 GLN A 30 4.218 -17.158 2.717 1.00 0.00 N ATOM 0 H GLN A 30 -1.012 -15.769 2.612 1.00 0.00 H new ATOM 0 HA GLN A 30 0.822 -15.715 0.431 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.107 -17.727 2.586 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.317 -18.071 1.366 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.286 -15.710 2.172 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.402 -16.109 3.631 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.345 -16.359 2.095 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.019 -17.734 2.977 1.00 0.00 H new ATOM 427 N GLN A 31 -1.331 -18.222 0.329 1.00 0.00 N ATOM 428 CA GLN A 31 -2.056 -19.105 -0.576 1.00 0.00 C ATOM 429 C GLN A 31 -3.560 -18.873 -0.474 1.00 0.00 C ATOM 430 O GLN A 31 -4.200 -19.293 0.491 1.00 0.00 O ATOM 431 CB GLN A 31 -1.731 -20.567 -0.266 1.00 0.00 C ATOM 432 CG GLN A 31 -1.936 -21.500 -1.448 1.00 0.00 C ATOM 433 CD GLN A 31 -1.172 -21.058 -2.680 1.00 0.00 C ATOM 434 OE1 GLN A 31 -1.638 -20.213 -3.445 1.00 0.00 O ATOM 435 NE2 GLN A 31 0.011 -21.627 -2.879 1.00 0.00 N ATOM 0 H GLN A 31 -1.428 -18.459 1.316 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.740 -18.879 -1.594 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.695 -20.638 0.066 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.355 -20.901 0.563 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -1.620 -22.506 -1.171 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -2.999 -21.553 -1.684 1.00 0.00 H new ATOM 0 HE21 GLN A 31 0.360 -22.323 -2.220 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.571 -21.368 -3.691 1.00 0.00 H new ATOM 444 N CYS A 32 -4.120 -18.202 -1.476 1.00 0.00 N ATOM 445 CA CYS A 32 -5.549 -17.914 -1.500 1.00 0.00 C ATOM 446 C CYS A 32 -5.954 -17.283 -2.829 1.00 0.00 C ATOM 447 O CYS A 32 -5.112 -16.779 -3.572 1.00 0.00 O ATOM 448 CB CYS A 32 -5.921 -16.981 -0.345 1.00 0.00 C ATOM 449 SG CYS A 32 -6.441 -17.846 1.171 1.00 0.00 S ATOM 0 H CYS A 32 -3.605 -17.848 -2.282 1.00 0.00 H new ATOM 0 HA CYS A 32 -6.087 -18.855 -1.386 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.065 -16.347 -0.114 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.727 -16.322 -0.669 1.00 0.00 H new ATOM 454 N HIS A 33 -7.251 -17.314 -3.121 1.00 0.00 N ATOM 455 CA HIS A 33 -7.769 -16.745 -4.360 1.00 0.00 C ATOM 456 C HIS A 33 -7.750 -15.220 -4.307 1.00 0.00 C ATOM 457 O HIS A 33 -6.956 -14.576 -4.992 1.00 0.00 O ATOM 458 CB HIS A 33 -9.192 -17.240 -4.617 1.00 0.00 C ATOM 459 CG HIS A 33 -9.267 -18.696 -4.963 1.00 0.00 C ATOM 460 ND1 HIS A 33 -9.725 -19.655 -4.085 1.00 0.00 N ATOM 461 CD2 HIS A 33 -8.940 -19.353 -6.100 1.00 0.00 C ATOM 462 CE1 HIS A 33 -9.675 -20.841 -4.667 1.00 0.00 C ATOM 463 NE2 HIS A 33 -9.202 -20.685 -5.890 1.00 0.00 N ATOM 0 H HIS A 33 -7.962 -17.727 -2.517 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.126 -17.071 -5.177 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -9.798 -17.054 -3.730 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -9.629 -16.659 -5.429 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -8.546 -18.912 -7.004 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -9.971 -21.778 -4.219 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -9.055 -21.432 -6.569 1.00 0.00 H new ATOM 471 N ASN A 34 -8.629 -14.651 -3.490 1.00 0.00 N ATOM 472 CA ASN A 34 -8.714 -13.201 -3.349 1.00 0.00 C ATOM 473 C ASN A 34 -8.799 -12.802 -1.879 1.00 0.00 C ATOM 474 O ASN A 34 -9.888 -12.614 -1.337 1.00 0.00 O ATOM 475 CB ASN A 34 -9.931 -12.665 -4.105 1.00 0.00 C ATOM 476 CG ASN A 34 -9.866 -12.963 -5.591 1.00 0.00 C ATOM 477 OD1 ASN A 34 -10.765 -13.591 -6.149 1.00 0.00 O ATOM 478 ND2 ASN A 34 -8.798 -12.512 -6.238 1.00 0.00 N ATOM 0 H ASN A 34 -9.293 -15.171 -2.915 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.810 -12.766 -3.774 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -10.837 -13.105 -3.688 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -10.002 -11.588 -3.956 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -8.699 -12.682 -7.239 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -8.077 -11.996 -5.734 1.00 0.00 H new ATOM 485 N TYR A 35 -7.642 -12.674 -1.239 1.00 0.00 N ATOM 486 CA TYR A 35 -7.584 -12.298 0.169 1.00 0.00 C ATOM 487 C TYR A 35 -6.557 -11.193 0.396 1.00 0.00 C ATOM 488 O TYR A 35 -5.353 -11.447 0.425 1.00 0.00 O ATOM 489 CB TYR A 35 -7.240 -13.515 1.029 1.00 0.00 C ATOM 490 CG TYR A 35 -7.826 -13.458 2.422 1.00 0.00 C ATOM 491 CD1 TYR A 35 -9.169 -13.735 2.644 1.00 0.00 C ATOM 492 CD2 TYR A 35 -7.035 -13.127 3.516 1.00 0.00 C ATOM 493 CE1 TYR A 35 -9.708 -13.683 3.915 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.566 -13.074 4.790 1.00 0.00 C ATOM 495 CZ TYR A 35 -8.903 -13.352 4.985 1.00 0.00 C ATOM 496 OH TYR A 35 -9.436 -13.300 6.252 1.00 0.00 O ATOM 0 H TYR A 35 -6.731 -12.825 -1.673 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.565 -11.922 0.460 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.599 -14.415 0.530 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.156 -13.602 1.103 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -9.802 -13.995 1.809 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -5.988 -12.908 3.367 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -10.754 -13.900 4.070 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -6.937 -12.816 5.630 1.00 0.00 H new ATOM 0 HH TYR A 35 -10.390 -13.523 6.215 1.00 0.00 H new ATOM 506 N GLN A 36 -7.043 -9.967 0.558 1.00 0.00 N ATOM 507 CA GLN A 36 -6.168 -8.822 0.784 1.00 0.00 C ATOM 508 C GLN A 36 -6.530 -8.107 2.081 1.00 0.00 C ATOM 509 O GLN A 36 -7.707 -7.961 2.414 1.00 0.00 O ATOM 510 CB GLN A 36 -6.256 -7.847 -0.392 1.00 0.00 C ATOM 511 CG GLN A 36 -5.525 -8.326 -1.635 1.00 0.00 C ATOM 512 CD GLN A 36 -6.173 -7.840 -2.917 1.00 0.00 C ATOM 513 OE1 GLN A 36 -5.528 -7.198 -3.747 1.00 0.00 O ATOM 514 NE2 GLN A 36 -7.454 -8.143 -3.085 1.00 0.00 N ATOM 0 H GLN A 36 -8.037 -9.741 0.537 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.145 -9.189 0.867 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.305 -7.682 -0.638 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -5.845 -6.885 -0.087 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.492 -7.980 -1.601 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.496 -9.416 -1.637 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -7.950 -8.677 -2.371 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -7.943 -7.842 -3.928 1.00 0.00 H new ATOM 523 N LEU A 37 -5.512 -7.665 2.810 1.00 0.00 N ATOM 524 CA LEU A 37 -5.723 -6.964 4.073 1.00 0.00 C ATOM 525 C LEU A 37 -4.636 -5.920 4.305 1.00 0.00 C ATOM 526 O LEU A 37 -3.621 -5.899 3.607 1.00 0.00 O ATOM 527 CB LEU A 37 -5.745 -7.960 5.234 1.00 0.00 C ATOM 528 CG LEU A 37 -6.875 -8.991 5.212 1.00 0.00 C ATOM 529 CD1 LEU A 37 -6.638 -10.064 6.263 1.00 0.00 C ATOM 530 CD2 LEU A 37 -8.219 -8.313 5.432 1.00 0.00 C ATOM 0 H LEU A 37 -4.532 -7.779 2.549 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.685 -6.454 4.021 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.794 -8.493 5.248 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.810 -7.399 6.166 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.888 -9.468 4.232 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.452 -10.789 6.233 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.694 -10.570 6.060 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.598 -9.604 7.250 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -9.011 -9.061 5.413 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.218 -7.809 6.399 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.391 -7.582 4.642 1.00 0.00 H new ATOM 542 N CYS A 38 -4.853 -5.056 5.290 1.00 0.00 N ATOM 543 CA CYS A 38 -3.891 -4.010 5.616 1.00 0.00 C ATOM 544 C CYS A 38 -3.169 -4.323 6.923 1.00 0.00 C ATOM 545 O CYS A 38 -3.498 -5.291 7.609 1.00 0.00 O ATOM 546 CB CYS A 38 -4.596 -2.656 5.722 1.00 0.00 C ATOM 547 SG CYS A 38 -6.003 -2.638 6.879 1.00 0.00 S ATOM 0 H CYS A 38 -5.687 -5.059 5.877 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.153 -3.967 4.815 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.871 -1.905 6.036 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.949 -2.364 4.733 1.00 0.00 H new ATOM 552 N GLN A 39 -2.184 -3.497 7.261 1.00 0.00 N ATOM 553 CA GLN A 39 -1.415 -3.687 8.486 1.00 0.00 C ATOM 554 C GLN A 39 -2.331 -4.026 9.657 1.00 0.00 C ATOM 555 O GLN A 39 -2.203 -5.086 10.271 1.00 0.00 O ATOM 556 CB GLN A 39 -0.605 -2.429 8.804 1.00 0.00 C ATOM 557 CG GLN A 39 0.467 -2.647 9.859 1.00 0.00 C ATOM 558 CD GLN A 39 1.571 -3.573 9.388 1.00 0.00 C ATOM 559 OE1 GLN A 39 2.635 -3.123 8.962 1.00 0.00 O ATOM 560 NE2 GLN A 39 1.322 -4.875 9.462 1.00 0.00 N ATOM 0 H GLN A 39 -1.900 -2.691 6.705 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.731 -4.522 8.330 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.135 -2.069 7.889 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.283 -1.646 9.143 1.00 0.00 H new ATOM 0 HG2 GLN A 39 0.899 -1.685 10.137 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.009 -3.062 10.757 1.00 0.00 H new ATOM 0 HE21 GLN A 39 0.426 -5.203 9.822 1.00 0.00 H new ATOM 0 HE22 GLN A 39 2.027 -5.547 9.159 1.00 0.00 H new ATOM 569 N ASP A 40 -3.254 -3.121 9.961 1.00 0.00 N ATOM 570 CA ASP A 40 -4.193 -3.325 11.058 1.00 0.00 C ATOM 571 C ASP A 40 -4.897 -4.672 10.928 1.00 0.00 C ATOM 572 O ASP A 40 -4.734 -5.554 11.772 1.00 0.00 O ATOM 573 CB ASP A 40 -5.225 -2.197 11.091 1.00 0.00 C ATOM 574 CG ASP A 40 -5.609 -1.723 9.703 1.00 0.00 C ATOM 575 OD1 ASP A 40 -4.706 -1.306 8.948 1.00 0.00 O ATOM 576 OD2 ASP A 40 -6.812 -1.767 9.372 1.00 0.00 O ATOM 0 H ASP A 40 -3.372 -2.239 9.463 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.630 -3.319 11.991 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -6.117 -2.540 11.614 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.824 -1.358 11.660 1.00 0.00 H new ATOM 581 N CYS A 41 -5.681 -4.824 9.866 1.00 0.00 N ATOM 582 CA CYS A 41 -6.412 -6.062 9.625 1.00 0.00 C ATOM 583 C CYS A 41 -5.599 -7.270 10.081 1.00 0.00 C ATOM 584 O CYS A 41 -6.104 -8.139 10.792 1.00 0.00 O ATOM 585 CB CYS A 41 -6.755 -6.195 8.140 1.00 0.00 C ATOM 586 SG CYS A 41 -8.300 -5.359 7.657 1.00 0.00 S ATOM 0 H CYS A 41 -5.826 -4.104 9.158 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.336 -6.028 10.203 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.934 -5.787 7.550 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.833 -7.253 7.889 1.00 0.00 H new ATOM 591 N PHE A 42 -4.338 -7.319 9.666 1.00 0.00 N ATOM 592 CA PHE A 42 -3.455 -8.421 10.030 1.00 0.00 C ATOM 593 C PHE A 42 -3.117 -8.378 11.518 1.00 0.00 C ATOM 594 O PHE A 42 -3.253 -9.376 12.225 1.00 0.00 O ATOM 595 CB PHE A 42 -2.169 -8.368 9.202 1.00 0.00 C ATOM 596 CG PHE A 42 -1.451 -9.684 9.126 1.00 0.00 C ATOM 597 CD1 PHE A 42 -2.140 -10.848 8.826 1.00 0.00 C ATOM 598 CD2 PHE A 42 -0.086 -9.758 9.353 1.00 0.00 C ATOM 599 CE1 PHE A 42 -1.481 -12.061 8.756 1.00 0.00 C ATOM 600 CE2 PHE A 42 0.579 -10.968 9.284 1.00 0.00 C ATOM 601 CZ PHE A 42 -0.120 -12.121 8.984 1.00 0.00 C ATOM 0 H PHE A 42 -3.904 -6.608 9.077 1.00 0.00 H new ATOM 0 HA PHE A 42 -3.976 -9.355 9.820 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.410 -8.036 8.192 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.500 -7.622 9.632 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -3.204 -10.807 8.645 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.465 -8.859 9.587 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.030 -12.961 8.523 1.00 0.00 H new ATOM 0 HE2 PHE A 42 1.643 -11.012 9.464 1.00 0.00 H new ATOM 0 HZ PHE A 42 0.397 -13.068 8.928 1.00 0.00 H new ATOM 611 N TRP A 43 -2.676 -7.215 11.985 1.00 0.00 N ATOM 612 CA TRP A 43 -2.318 -7.042 13.388 1.00 0.00 C ATOM 613 C TRP A 43 -3.351 -7.696 14.298 1.00 0.00 C ATOM 614 O TRP A 43 -3.001 -8.351 15.280 1.00 0.00 O ATOM 615 CB TRP A 43 -2.193 -5.555 13.723 1.00 0.00 C ATOM 616 CG TRP A 43 -0.812 -5.012 13.513 1.00 0.00 C ATOM 617 CD1 TRP A 43 -0.064 -5.094 12.373 1.00 0.00 C ATOM 618 CD2 TRP A 43 -0.014 -4.307 14.469 1.00 0.00 C ATOM 619 NE1 TRP A 43 1.151 -4.481 12.563 1.00 0.00 N ATOM 620 CE2 TRP A 43 1.206 -3.990 13.841 1.00 0.00 C ATOM 621 CE3 TRP A 43 -0.211 -3.910 15.795 1.00 0.00 C ATOM 622 CZ2 TRP A 43 2.222 -3.297 14.494 1.00 0.00 C ATOM 623 CZ3 TRP A 43 0.798 -3.223 16.442 1.00 0.00 C ATOM 624 CH2 TRP A 43 2.001 -2.921 15.791 1.00 0.00 C ATOM 0 H TRP A 43 -2.558 -6.379 11.413 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.356 -7.527 13.555 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.895 -4.991 13.108 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.483 -5.399 14.762 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.381 -5.571 11.457 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.892 -4.404 11.866 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.136 -4.136 16.305 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.151 -3.065 13.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.657 -2.914 17.467 1.00 0.00 H new ATOM 0 HH2 TRP A 43 2.770 -2.380 16.323 1.00 0.00 H new ATOM 635 N ARG A 44 -4.625 -7.515 13.967 1.00 0.00 N ATOM 636 CA ARG A 44 -5.709 -8.087 14.756 1.00 0.00 C ATOM 637 C ARG A 44 -5.929 -9.554 14.395 1.00 0.00 C ATOM 638 O ARG A 44 -6.194 -10.384 15.263 1.00 0.00 O ATOM 639 CB ARG A 44 -7.001 -7.298 14.536 1.00 0.00 C ATOM 640 CG ARG A 44 -6.886 -5.828 14.903 1.00 0.00 C ATOM 641 CD ARG A 44 -8.243 -5.142 14.885 1.00 0.00 C ATOM 642 NE ARG A 44 -9.114 -5.624 15.954 1.00 0.00 N ATOM 643 CZ ARG A 44 -10.440 -5.556 15.908 1.00 0.00 C ATOM 644 NH1 ARG A 44 -11.044 -5.030 14.852 1.00 0.00 N ATOM 645 NH2 ARG A 44 -11.164 -6.017 16.920 1.00 0.00 N ATOM 0 H ARG A 44 -4.932 -6.976 13.157 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.429 -8.027 15.808 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -7.294 -7.381 13.489 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -7.798 -7.750 15.126 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.442 -5.733 15.894 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.215 -5.329 14.204 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -8.106 -4.065 14.986 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -8.723 -5.313 13.921 1.00 0.00 H new ATOM 0 HE ARG A 44 -8.681 -6.035 16.781 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -10.491 -4.676 14.072 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -12.062 -4.979 14.820 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -10.702 -6.424 17.734 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -12.182 -5.965 16.884 1.00 0.00 H new ATOM 659 N GLY A 45 -5.816 -9.864 13.107 1.00 0.00 N ATOM 660 CA GLY A 45 -6.006 -11.230 12.654 1.00 0.00 C ATOM 661 C GLY A 45 -7.396 -11.470 12.101 1.00 0.00 C ATOM 662 O GLY A 45 -8.380 -11.442 12.842 1.00 0.00 O ATOM 0 H GLY A 45 -5.596 -9.194 12.370 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.268 -11.460 11.886 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.826 -11.913 13.484 1.00 0.00 H new ATOM 666 N HIS A 46 -7.480 -11.703 10.795 1.00 0.00 N ATOM 667 CA HIS A 46 -8.762 -11.947 10.143 1.00 0.00 C ATOM 668 C HIS A 46 -8.764 -13.300 9.438 1.00 0.00 C ATOM 669 O HIS A 46 -7.710 -13.831 9.089 1.00 0.00 O ATOM 670 CB HIS A 46 -9.067 -10.836 9.139 1.00 0.00 C ATOM 671 CG HIS A 46 -9.743 -9.646 9.749 1.00 0.00 C ATOM 672 ND1 HIS A 46 -9.868 -9.266 11.042 1.00 0.00 N flip ATOM 673 CD2 HIS A 46 -10.394 -8.686 9.003 1.00 0.00 C flip ATOM 674 CE1 HIS A 46 -10.584 -8.094 11.054 1.00 0.00 C flip ATOM 675 NE2 HIS A 46 -10.889 -7.766 9.811 1.00 0.00 N flip ATOM 0 H HIS A 46 -6.676 -11.728 10.168 1.00 0.00 H new ATOM 0 HA HIS A 46 -9.536 -11.955 10.910 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.136 -10.515 8.671 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -9.700 -11.237 8.347 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -9.499 -9.758 11.856 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -10.485 -8.686 7.927 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -10.854 -7.532 11.936 1.00 0.00 H new ATOM 683 N ALA A 47 -9.955 -13.854 9.233 1.00 0.00 N ATOM 684 CA ALA A 47 -10.093 -15.144 8.569 1.00 0.00 C ATOM 685 C ALA A 47 -11.562 -15.496 8.354 1.00 0.00 C ATOM 686 O ALA A 47 -12.452 -14.708 8.671 1.00 0.00 O ATOM 687 CB ALA A 47 -9.402 -16.231 9.378 1.00 0.00 C ATOM 0 H ALA A 47 -10.838 -13.429 9.517 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.615 -15.074 7.592 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -9.513 -17.189 8.870 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -8.343 -15.993 9.477 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.854 -16.291 10.368 1.00 0.00 H new ATOM 693 N GLY A 48 -11.807 -16.684 7.812 1.00 0.00 N ATOM 694 CA GLY A 48 -13.170 -17.119 7.562 1.00 0.00 C ATOM 695 C GLY A 48 -13.233 -18.502 6.947 1.00 0.00 C ATOM 696 O GLY A 48 -12.203 -19.131 6.707 1.00 0.00 O ATOM 0 H GLY A 48 -11.087 -17.354 7.541 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.727 -17.116 8.499 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -13.659 -16.407 6.898 1.00 0.00 H new ATOM 700 N GLY A 49 -14.448 -18.980 6.693 1.00 0.00 N ATOM 701 CA GLY A 49 -14.620 -20.296 6.106 1.00 0.00 C ATOM 702 C GLY A 49 -13.564 -20.609 5.065 1.00 0.00 C ATOM 703 O GLY A 49 -13.115 -21.749 4.948 1.00 0.00 O ATOM 0 H GLY A 49 -15.316 -18.479 6.883 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -14.584 -21.049 6.893 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -15.607 -20.360 5.648 1.00 0.00 H new ATOM 707 N SER A 50 -13.166 -19.594 4.304 1.00 0.00 N ATOM 708 CA SER A 50 -12.160 -19.768 3.263 1.00 0.00 C ATOM 709 C SER A 50 -10.756 -19.569 3.825 1.00 0.00 C ATOM 710 O SER A 50 -10.020 -20.532 4.042 1.00 0.00 O ATOM 711 CB SER A 50 -12.406 -18.784 2.117 1.00 0.00 C ATOM 712 OG SER A 50 -11.437 -18.938 1.095 1.00 0.00 O ATOM 0 H SER A 50 -13.525 -18.643 4.389 1.00 0.00 H new ATOM 0 HA SER A 50 -12.240 -20.786 2.883 1.00 0.00 H new ATOM 0 HB2 SER A 50 -13.402 -18.943 1.705 1.00 0.00 H new ATOM 0 HB3 SER A 50 -12.378 -17.763 2.498 1.00 0.00 H new ATOM 0 HG SER A 50 -11.618 -18.299 0.374 1.00 0.00 H new ATOM 718 N HIS A 51 -10.392 -18.312 4.060 1.00 0.00 N ATOM 719 CA HIS A 51 -9.076 -17.986 4.599 1.00 0.00 C ATOM 720 C HIS A 51 -8.910 -18.550 6.006 1.00 0.00 C ATOM 721 O HIS A 51 -9.867 -18.611 6.778 1.00 0.00 O ATOM 722 CB HIS A 51 -8.870 -16.471 4.616 1.00 0.00 C ATOM 723 CG HIS A 51 -7.532 -16.054 5.144 1.00 0.00 C ATOM 724 ND1 HIS A 51 -6.411 -15.943 4.349 1.00 0.00 N ATOM 725 CD2 HIS A 51 -7.140 -15.718 6.395 1.00 0.00 C ATOM 726 CE1 HIS A 51 -5.386 -15.559 5.089 1.00 0.00 C ATOM 727 NE2 HIS A 51 -5.802 -15.415 6.335 1.00 0.00 N ATOM 0 H HIS A 51 -10.989 -17.503 3.886 1.00 0.00 H new ATOM 0 HA HIS A 51 -8.324 -18.440 3.954 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -8.988 -16.085 3.603 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -9.650 -16.013 5.224 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -7.763 -15.693 7.276 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -4.379 -15.391 4.736 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -5.223 -15.126 7.124 1.00 0.00 H new ATOM 735 N SER A 52 -7.689 -18.960 6.334 1.00 0.00 N ATOM 736 CA SER A 52 -7.399 -19.524 7.647 1.00 0.00 C ATOM 737 C SER A 52 -6.533 -18.572 8.467 1.00 0.00 C ATOM 738 O SER A 52 -5.755 -17.794 7.918 1.00 0.00 O ATOM 739 CB SER A 52 -6.695 -20.874 7.502 1.00 0.00 C ATOM 740 OG SER A 52 -6.170 -21.312 8.744 1.00 0.00 O ATOM 0 H SER A 52 -6.885 -18.912 5.709 1.00 0.00 H new ATOM 0 HA SER A 52 -8.345 -19.670 8.169 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.397 -21.615 7.119 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.890 -20.791 6.772 1.00 0.00 H new ATOM 0 HG SER A 52 -5.727 -22.178 8.625 1.00 0.00 H new ATOM 746 N ASN A 53 -6.676 -18.640 9.787 1.00 0.00 N ATOM 747 CA ASN A 53 -5.909 -17.784 10.684 1.00 0.00 C ATOM 748 C ASN A 53 -4.419 -18.104 10.600 1.00 0.00 C ATOM 749 O ASN A 53 -3.578 -17.288 10.974 1.00 0.00 O ATOM 750 CB ASN A 53 -6.397 -17.952 12.125 1.00 0.00 C ATOM 751 CG ASN A 53 -6.218 -19.370 12.634 1.00 0.00 C ATOM 752 OD1 ASN A 53 -6.455 -20.336 11.909 1.00 0.00 O ATOM 753 ND2 ASN A 53 -5.799 -19.500 13.887 1.00 0.00 N ATOM 0 H ASN A 53 -7.316 -19.279 10.259 1.00 0.00 H new ATOM 0 HA ASN A 53 -6.059 -16.750 10.375 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -5.853 -17.265 12.773 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -7.450 -17.678 12.183 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -5.661 -20.429 14.285 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -5.615 -18.671 14.452 1.00 0.00 H new ATOM 760 N GLN A 54 -4.103 -19.297 10.105 1.00 0.00 N ATOM 761 CA GLN A 54 -2.716 -19.724 9.971 1.00 0.00 C ATOM 762 C GLN A 54 -2.160 -19.348 8.602 1.00 0.00 C ATOM 763 O GLN A 54 -1.211 -19.964 8.115 1.00 0.00 O ATOM 764 CB GLN A 54 -2.602 -21.235 10.184 1.00 0.00 C ATOM 765 CG GLN A 54 -2.757 -21.658 11.636 1.00 0.00 C ATOM 766 CD GLN A 54 -2.351 -23.100 11.870 1.00 0.00 C ATOM 767 OE1 GLN A 54 -1.178 -23.454 11.748 1.00 0.00 O ATOM 768 NE2 GLN A 54 -3.321 -23.941 12.208 1.00 0.00 N ATOM 0 H GLN A 54 -4.788 -19.984 9.791 1.00 0.00 H new ATOM 0 HA GLN A 54 -2.130 -19.212 10.734 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -3.362 -21.736 9.585 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.633 -21.573 9.817 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -2.152 -21.007 12.267 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -3.795 -21.522 11.941 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -4.280 -23.604 12.298 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.108 -24.924 12.378 1.00 0.00 H new ATOM 777 N HIS A 55 -2.758 -18.335 7.984 1.00 0.00 N ATOM 778 CA HIS A 55 -2.322 -17.877 6.669 1.00 0.00 C ATOM 779 C HIS A 55 -1.562 -16.558 6.778 1.00 0.00 C ATOM 780 O HIS A 55 -2.095 -15.563 7.268 1.00 0.00 O ATOM 781 CB HIS A 55 -3.524 -17.711 5.739 1.00 0.00 C ATOM 782 CG HIS A 55 -3.982 -18.995 5.118 1.00 0.00 C ATOM 783 ND1 HIS A 55 -4.829 -19.045 4.031 1.00 0.00 N ATOM 784 CD2 HIS A 55 -3.704 -20.281 5.436 1.00 0.00 C ATOM 785 CE1 HIS A 55 -5.054 -20.306 3.709 1.00 0.00 C ATOM 786 NE2 HIS A 55 -4.383 -21.076 4.546 1.00 0.00 N ATOM 0 H HIS A 55 -3.545 -17.816 8.372 1.00 0.00 H new ATOM 0 HA HIS A 55 -1.652 -18.629 6.253 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.350 -17.273 6.300 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.267 -17.006 4.949 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -3.067 -20.619 6.240 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -5.680 -20.649 2.899 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -4.371 -22.096 4.533 1.00 0.00 H new ATOM 794 N GLN A 56 -0.315 -16.559 6.317 1.00 0.00 N ATOM 795 CA GLN A 56 0.517 -15.363 6.364 1.00 0.00 C ATOM 796 C GLN A 56 0.180 -14.419 5.214 1.00 0.00 C ATOM 797 O GLN A 56 -0.335 -14.845 4.181 1.00 0.00 O ATOM 798 CB GLN A 56 1.997 -15.744 6.310 1.00 0.00 C ATOM 799 CG GLN A 56 2.617 -15.973 7.679 1.00 0.00 C ATOM 800 CD GLN A 56 2.277 -17.334 8.253 1.00 0.00 C ATOM 801 OE1 GLN A 56 1.884 -18.247 7.526 1.00 0.00 O ATOM 802 NE2 GLN A 56 2.427 -17.478 9.565 1.00 0.00 N ATOM 0 H GLN A 56 0.141 -17.374 5.907 1.00 0.00 H new ATOM 0 HA GLN A 56 0.316 -14.848 7.303 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.109 -16.650 5.714 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.548 -14.955 5.798 1.00 0.00 H new ATOM 0 HG2 GLN A 56 3.700 -15.875 7.604 1.00 0.00 H new ATOM 0 HG3 GLN A 56 2.273 -15.198 8.364 1.00 0.00 H new ATOM 0 HE21 GLN A 56 2.755 -16.695 10.130 1.00 0.00 H new ATOM 0 HE22 GLN A 56 2.214 -18.372 10.008 1.00 0.00 H new ATOM 811 N MET A 57 0.474 -13.137 5.402 1.00 0.00 N ATOM 812 CA MET A 57 0.202 -12.134 4.379 1.00 0.00 C ATOM 813 C MET A 57 1.499 -11.515 3.866 1.00 0.00 C ATOM 814 O MET A 57 2.383 -11.165 4.648 1.00 0.00 O ATOM 815 CB MET A 57 -0.712 -11.041 4.937 1.00 0.00 C ATOM 816 CG MET A 57 -1.863 -11.578 5.771 1.00 0.00 C ATOM 817 SD MET A 57 -3.211 -12.222 4.760 1.00 0.00 S ATOM 818 CE MET A 57 -3.847 -10.711 4.041 1.00 0.00 C ATOM 0 H MET A 57 0.900 -12.768 6.252 1.00 0.00 H new ATOM 0 HA MET A 57 -0.299 -12.627 3.546 1.00 0.00 H new ATOM 0 HB2 MET A 57 -0.119 -10.360 5.547 1.00 0.00 H new ATOM 0 HB3 MET A 57 -1.115 -10.458 4.109 1.00 0.00 H new ATOM 0 HG2 MET A 57 -1.495 -12.368 6.425 1.00 0.00 H new ATOM 0 HG3 MET A 57 -2.243 -10.784 6.413 1.00 0.00 H new ATOM 0 HE1 MET A 57 -4.928 -10.670 4.176 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.387 -9.853 4.532 1.00 0.00 H new ATOM 0 HE3 MET A 57 -3.614 -10.688 2.977 1.00 0.00 H new ATOM 828 N LYS A 58 1.606 -11.385 2.548 1.00 0.00 N ATOM 829 CA LYS A 58 2.794 -10.808 1.930 1.00 0.00 C ATOM 830 C LYS A 58 2.490 -9.433 1.345 1.00 0.00 C ATOM 831 O LYS A 58 1.436 -9.224 0.745 1.00 0.00 O ATOM 832 CB LYS A 58 3.324 -11.735 0.833 1.00 0.00 C ATOM 833 CG LYS A 58 4.278 -12.800 1.346 1.00 0.00 C ATOM 834 CD LYS A 58 4.529 -13.874 0.300 1.00 0.00 C ATOM 835 CE LYS A 58 5.341 -13.336 -0.868 1.00 0.00 C ATOM 836 NZ LYS A 58 6.803 -13.358 -0.583 1.00 0.00 N ATOM 0 H LYS A 58 0.884 -11.672 1.887 1.00 0.00 H new ATOM 0 HA LYS A 58 3.556 -10.694 2.701 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.481 -12.220 0.341 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.833 -11.136 0.078 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.224 -12.337 1.628 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.866 -13.256 2.246 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.057 -14.711 0.756 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.576 -14.258 -0.064 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.135 -13.931 -1.758 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.029 -12.315 -1.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.322 -12.984 -1.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.003 -12.770 0.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.106 -14.336 -0.398 1.00 0.00 H new ATOM 850 N GLU A 59 3.420 -8.500 1.523 1.00 0.00 N ATOM 851 CA GLU A 59 3.250 -7.145 1.012 1.00 0.00 C ATOM 852 C GLU A 59 3.432 -7.109 -0.503 1.00 0.00 C ATOM 853 O GLU A 59 4.332 -7.749 -1.047 1.00 0.00 O ATOM 854 CB GLU A 59 4.247 -6.196 1.679 1.00 0.00 C ATOM 855 CG GLU A 59 5.700 -6.552 1.411 1.00 0.00 C ATOM 856 CD GLU A 59 6.206 -7.657 2.317 1.00 0.00 C ATOM 857 OE1 GLU A 59 5.811 -7.680 3.502 1.00 0.00 O ATOM 858 OE2 GLU A 59 6.996 -8.500 1.842 1.00 0.00 O ATOM 0 H GLU A 59 4.298 -8.658 2.017 1.00 0.00 H new ATOM 0 HA GLU A 59 2.237 -6.819 1.247 1.00 0.00 H new ATOM 0 HB2 GLU A 59 4.060 -5.181 1.328 1.00 0.00 H new ATOM 0 HB3 GLU A 59 4.074 -6.198 2.755 1.00 0.00 H new ATOM 0 HG2 GLU A 59 5.809 -6.861 0.371 1.00 0.00 H new ATOM 0 HG3 GLU A 59 6.319 -5.665 1.546 1.00 0.00 H new ATOM 865 N TYR A 60 2.570 -6.356 -1.178 1.00 0.00 N ATOM 866 CA TYR A 60 2.633 -6.238 -2.630 1.00 0.00 C ATOM 867 C TYR A 60 2.820 -4.783 -3.051 1.00 0.00 C ATOM 868 O TYR A 60 3.913 -4.372 -3.440 1.00 0.00 O ATOM 869 CB TYR A 60 1.362 -6.805 -3.264 1.00 0.00 C ATOM 870 CG TYR A 60 1.448 -8.281 -3.578 1.00 0.00 C ATOM 871 CD1 TYR A 60 1.682 -9.212 -2.574 1.00 0.00 C ATOM 872 CD2 TYR A 60 1.295 -8.745 -4.879 1.00 0.00 C ATOM 873 CE1 TYR A 60 1.762 -10.562 -2.856 1.00 0.00 C ATOM 874 CE2 TYR A 60 1.373 -10.093 -5.170 1.00 0.00 C ATOM 875 CZ TYR A 60 1.607 -10.998 -4.156 1.00 0.00 C ATOM 876 OH TYR A 60 1.685 -12.341 -4.442 1.00 0.00 O ATOM 0 H TYR A 60 1.820 -5.819 -0.743 1.00 0.00 H new ATOM 0 HA TYR A 60 3.492 -6.811 -2.979 1.00 0.00 H new ATOM 0 HB2 TYR A 60 0.523 -6.634 -2.590 1.00 0.00 H new ATOM 0 HB3 TYR A 60 1.150 -6.259 -4.183 1.00 0.00 H new ATOM 0 HD1 TYR A 60 1.803 -8.875 -1.555 1.00 0.00 H new ATOM 0 HD2 TYR A 60 1.112 -8.040 -5.676 1.00 0.00 H new ATOM 0 HE1 TYR A 60 1.945 -11.272 -2.063 1.00 0.00 H new ATOM 0 HE2 TYR A 60 1.251 -10.437 -6.187 1.00 0.00 H new ATOM 0 HH TYR A 60 1.553 -12.479 -5.403 1.00 0.00 H new ATOM 886 N THR A 61 1.743 -4.008 -2.969 1.00 0.00 N ATOM 887 CA THR A 61 1.786 -2.599 -3.341 1.00 0.00 C ATOM 888 C THR A 61 2.499 -1.771 -2.278 1.00 0.00 C ATOM 889 O THR A 61 3.348 -0.937 -2.593 1.00 0.00 O ATOM 890 CB THR A 61 0.371 -2.031 -3.554 1.00 0.00 C ATOM 891 OG1 THR A 61 -0.333 -2.819 -4.522 1.00 0.00 O ATOM 892 CG2 THR A 61 0.433 -0.584 -4.020 1.00 0.00 C ATOM 0 H THR A 61 0.831 -4.332 -2.648 1.00 0.00 H new ATOM 0 HA THR A 61 2.339 -2.536 -4.278 1.00 0.00 H new ATOM 0 HB THR A 61 -0.158 -2.067 -2.602 1.00 0.00 H new ATOM 0 HG1 THR A 61 -1.166 -2.366 -4.769 1.00 0.00 H new ATOM 0 HG21 THR A 61 -0.579 -0.204 -4.164 1.00 0.00 H new ATOM 0 HG22 THR A 61 0.943 0.019 -3.269 1.00 0.00 H new ATOM 0 HG23 THR A 61 0.979 -0.528 -4.962 1.00 0.00 H new ATOM 900 N SER A 62 2.149 -2.007 -1.017 1.00 0.00 N ATOM 901 CA SER A 62 2.753 -1.280 0.093 1.00 0.00 C ATOM 902 C SER A 62 2.426 0.208 0.010 1.00 0.00 C ATOM 903 O SER A 62 3.316 1.055 0.080 1.00 0.00 O ATOM 904 CB SER A 62 4.270 -1.481 0.096 1.00 0.00 C ATOM 905 OG SER A 62 4.631 -2.625 0.850 1.00 0.00 O ATOM 0 H SER A 62 1.450 -2.696 -0.739 1.00 0.00 H new ATOM 0 HA SER A 62 2.339 -1.674 1.021 1.00 0.00 H new ATOM 0 HB2 SER A 62 4.628 -1.589 -0.928 1.00 0.00 H new ATOM 0 HB3 SER A 62 4.756 -0.599 0.512 1.00 0.00 H new ATOM 0 HG SER A 62 5.605 -2.733 0.835 1.00 0.00 H new ATOM 911 N TRP A 63 1.143 0.517 -0.139 1.00 0.00 N ATOM 912 CA TRP A 63 0.697 1.903 -0.231 1.00 0.00 C ATOM 913 C TRP A 63 0.543 2.518 1.155 1.00 0.00 C ATOM 914 O TRP A 63 0.751 3.721 1.306 1.00 0.00 O ATOM 915 CB TRP A 63 -0.629 1.984 -0.989 1.00 0.00 C ATOM 916 CG TRP A 63 -1.540 0.825 -0.717 1.00 0.00 C ATOM 917 CD1 TRP A 63 -1.936 -0.132 -1.607 1.00 0.00 C ATOM 918 CD2 TRP A 63 -2.171 0.504 0.528 1.00 0.00 C ATOM 919 NE1 TRP A 63 -2.775 -1.029 -0.990 1.00 0.00 N ATOM 920 CE2 TRP A 63 -2.934 -0.662 0.320 1.00 0.00 C ATOM 921 CE3 TRP A 63 -2.163 1.087 1.798 1.00 0.00 C ATOM 922 CZ2 TRP A 63 -3.681 -1.252 1.335 1.00 0.00 C ATOM 923 CZ3 TRP A 63 -2.906 0.499 2.804 1.00 0.00 C ATOM 924 CH2 TRP A 63 -3.655 -0.661 2.569 1.00 0.00 C ATOM 0 H TRP A 63 0.394 -0.172 -0.199 1.00 0.00 H new ATOM 0 HA TRP A 63 1.454 2.467 -0.776 1.00 0.00 H new ATOM 0 HB2 TRP A 63 -1.138 2.909 -0.718 1.00 0.00 H new ATOM 0 HB3 TRP A 63 -0.425 2.034 -2.059 1.00 0.00 H new ATOM 0 HD1 TRP A 63 -1.634 -0.177 -2.643 1.00 0.00 H new ATOM 0 HE1 TRP A 63 -3.209 -1.837 -1.436 1.00 0.00 H new ATOM 0 HE3 TRP A 63 -1.587 1.980 1.990 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 -4.261 -2.145 1.155 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 -2.909 0.942 3.789 1.00 0.00 H new ATOM 0 HH2 TRP A 63 -4.223 -1.097 3.377 1.00 0.00 H new TER 935 TRP A 63 HETATM 936 ZN ZN A 201 -7.943 -3.605 6.307 1.00 0.00 ZN HETATM 937 ZN ZN A 401 -5.446 -17.298 3.135 1.00 0.00 ZN