USER MOD reduce.3.24.130724 H: found=0, std=0, add=439, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 439 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 11 MET CE :methyl 170:sc= -5.16! (180deg=-5.28!) USER MOD Set 1.2: A 31 TYR OH : rot 80:sc= -2.88! USER MOD Set 2.1: A 10 LYS NZ :NH3+ -150:sc= 0.0516 (180deg=0) USER MOD Set 2.2: A 14 SER OG : rot 74:sc= 0.106 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 156:sc= -0.042 (180deg=-0.121!) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc=-0.00569 X(o=-0.0057,f=-0.49) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -6.27! C(o=-6.3!,f=-7.2!) USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -153:sc= -2.26 (180deg=-5.68!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.0542 USER MOD Single : A 41 GLN : amide:sc= -0.126 K(o=-0.13,f=-1.9!) USER MOD Single : A 45 GLN : amide:sc= -0.215 X(o=-0.22,f=-0.22) USER MOD Single : A 49 GLN : amide:sc= -0.195 K(o=-0.2,f=-2.6!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot -21:sc= 0.0605 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.471 -5.605 -11.060 1.00 0.00 N ATOM 2 CA GLY A 1 -8.119 -5.249 -10.549 1.00 0.00 C ATOM 3 C GLY A 1 -7.452 -6.400 -9.821 1.00 0.00 C ATOM 4 O GLY A 1 -7.577 -7.555 -10.226 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.884 -4.785 -11.549 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.392 -6.401 -11.724 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.082 -5.877 -10.264 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.490 -4.937 -11.382 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.202 -4.396 -9.875 1.00 0.00 H new ATOM 10 N GLY A 2 -6.741 -6.084 -8.743 1.00 0.00 N ATOM 11 CA GLY A 2 -6.063 -7.111 -7.975 1.00 0.00 C ATOM 12 C GLY A 2 -4.561 -7.094 -8.182 1.00 0.00 C ATOM 13 O GLY A 2 -4.002 -6.095 -8.631 1.00 0.00 O ATOM 0 H GLY A 2 -6.623 -5.135 -8.388 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.282 -6.973 -6.916 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.454 -8.089 -8.257 1.00 0.00 H new ATOM 17 N SER A 3 -3.908 -8.205 -7.853 1.00 0.00 N ATOM 18 CA SER A 3 -2.461 -8.315 -8.005 1.00 0.00 C ATOM 19 C SER A 3 -1.742 -7.319 -7.102 1.00 0.00 C ATOM 20 O SER A 3 -2.023 -6.121 -7.133 1.00 0.00 O ATOM 21 CB SER A 3 -2.059 -8.084 -9.463 1.00 0.00 C ATOM 22 OG SER A 3 -2.732 -8.983 -10.327 1.00 0.00 O ATOM 0 H SER A 3 -4.358 -9.041 -7.480 1.00 0.00 H new ATOM 0 HA SER A 3 -2.166 -9.322 -7.711 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.291 -7.058 -9.749 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.982 -8.209 -9.571 1.00 0.00 H new ATOM 0 HG SER A 3 -2.459 -8.813 -11.253 1.00 0.00 H new ATOM 28 N VAL A 4 -0.810 -7.822 -6.299 1.00 0.00 N ATOM 29 CA VAL A 4 -0.048 -6.976 -5.388 1.00 0.00 C ATOM 30 C VAL A 4 0.862 -6.031 -6.164 1.00 0.00 C ATOM 31 O VAL A 4 1.058 -4.876 -5.782 1.00 0.00 O ATOM 32 CB VAL A 4 0.793 -7.828 -4.411 1.00 0.00 C ATOM 33 CG1 VAL A 4 2.151 -8.181 -5.006 1.00 0.00 C ATOM 34 CG2 VAL A 4 0.958 -7.110 -3.081 1.00 0.00 C ATOM 0 H VAL A 4 -0.564 -8.811 -6.261 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.760 -6.387 -4.810 1.00 0.00 H new ATOM 0 HB VAL A 4 0.257 -8.761 -4.237 1.00 0.00 H new ATOM 0 HG11 VAL A 4 2.716 -8.780 -4.292 1.00 0.00 H new ATOM 0 HG12 VAL A 4 2.009 -8.749 -5.925 1.00 0.00 H new ATOM 0 HG13 VAL A 4 2.701 -7.266 -5.227 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.553 -7.726 -2.406 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.462 -6.157 -3.242 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.023 -6.932 -2.640 1.00 0.00 H new ATOM 44 N GLU A 5 1.415 -6.540 -7.257 1.00 0.00 N ATOM 45 CA GLU A 5 2.310 -5.759 -8.104 1.00 0.00 C ATOM 46 C GLU A 5 1.608 -4.514 -8.635 1.00 0.00 C ATOM 47 O GLU A 5 2.197 -3.434 -8.689 1.00 0.00 O ATOM 48 CB GLU A 5 2.815 -6.612 -9.271 1.00 0.00 C ATOM 49 CG GLU A 5 3.180 -8.034 -8.875 1.00 0.00 C ATOM 50 CD GLU A 5 3.993 -8.745 -9.939 1.00 0.00 C ATOM 51 OE1 GLU A 5 3.397 -9.497 -10.739 1.00 0.00 O ATOM 52 OE2 GLU A 5 5.227 -8.550 -9.972 1.00 0.00 O ATOM 0 H GLU A 5 1.259 -7.495 -7.580 1.00 0.00 H new ATOM 0 HA GLU A 5 3.160 -5.444 -7.499 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.047 -6.645 -10.044 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.689 -6.131 -9.710 1.00 0.00 H new ATOM 0 HG2 GLU A 5 3.746 -8.014 -7.944 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.268 -8.599 -8.682 1.00 0.00 H new ATOM 59 N ASP A 6 0.347 -4.670 -9.023 1.00 0.00 N ATOM 60 CA ASP A 6 -0.434 -3.556 -9.548 1.00 0.00 C ATOM 61 C ASP A 6 -0.568 -2.453 -8.503 1.00 0.00 C ATOM 62 O ASP A 6 -0.396 -1.272 -8.805 1.00 0.00 O ATOM 63 CB ASP A 6 -1.820 -4.038 -9.983 1.00 0.00 C ATOM 64 CG ASP A 6 -1.955 -4.124 -11.490 1.00 0.00 C ATOM 65 OD1 ASP A 6 -0.978 -4.534 -12.151 1.00 0.00 O ATOM 66 OD2 ASP A 6 -3.038 -3.783 -12.010 1.00 0.00 O ATOM 0 H ASP A 6 -0.156 -5.557 -8.984 1.00 0.00 H new ATOM 0 HA ASP A 6 0.088 -3.151 -10.415 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.014 -5.018 -9.547 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.577 -3.359 -9.591 1.00 0.00 H new ATOM 71 N ILE A 7 -0.872 -2.848 -7.271 1.00 0.00 N ATOM 72 CA ILE A 7 -1.025 -1.895 -6.180 1.00 0.00 C ATOM 73 C ILE A 7 0.291 -1.179 -5.895 1.00 0.00 C ATOM 74 O ILE A 7 0.319 0.036 -5.696 1.00 0.00 O ATOM 75 CB ILE A 7 -1.516 -2.592 -4.895 1.00 0.00 C ATOM 76 CG1 ILE A 7 -2.831 -3.326 -5.162 1.00 0.00 C ATOM 77 CG2 ILE A 7 -1.686 -1.584 -3.769 1.00 0.00 C ATOM 78 CD1 ILE A 7 -3.310 -4.153 -3.989 1.00 0.00 C ATOM 0 H ILE A 7 -1.017 -3.822 -7.004 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.771 -1.164 -6.491 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.766 -3.321 -4.588 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.599 -2.597 -5.420 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.706 -3.976 -6.028 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.033 -2.096 -2.872 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.730 -1.102 -3.565 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.417 -0.831 -4.062 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.247 -4.645 -4.249 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.561 -4.906 -3.744 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.468 -3.505 -3.127 1.00 0.00 H new ATOM 90 N LYS A 8 1.382 -1.939 -5.885 1.00 0.00 N ATOM 91 CA LYS A 8 2.701 -1.373 -5.633 1.00 0.00 C ATOM 92 C LYS A 8 3.068 -0.370 -6.721 1.00 0.00 C ATOM 93 O LYS A 8 3.553 0.725 -6.434 1.00 0.00 O ATOM 94 CB LYS A 8 3.753 -2.481 -5.563 1.00 0.00 C ATOM 95 CG LYS A 8 3.995 -3.001 -4.155 1.00 0.00 C ATOM 96 CD LYS A 8 4.764 -4.312 -4.169 1.00 0.00 C ATOM 97 CE LYS A 8 5.117 -4.769 -2.762 1.00 0.00 C ATOM 98 NZ LYS A 8 6.580 -4.991 -2.600 1.00 0.00 N ATOM 0 H LYS A 8 1.378 -2.946 -6.048 1.00 0.00 H new ATOM 0 HA LYS A 8 2.674 -0.854 -4.675 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.439 -3.309 -6.199 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.692 -2.105 -5.969 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.551 -2.258 -3.582 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.040 -3.144 -3.650 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.167 -5.079 -4.662 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.676 -4.193 -4.753 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.782 -4.022 -2.043 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.583 -5.692 -2.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.836 -4.899 -1.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.825 -5.945 -2.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.102 -4.284 -3.156 1.00 0.00 H new ATOM 112 N ALA A 9 2.826 -0.751 -7.971 1.00 0.00 N ATOM 113 CA ALA A 9 3.123 0.115 -9.103 1.00 0.00 C ATOM 114 C ALA A 9 2.277 1.381 -9.051 1.00 0.00 C ATOM 115 O ALA A 9 2.744 2.468 -9.390 1.00 0.00 O ATOM 116 CB ALA A 9 2.890 -0.626 -10.411 1.00 0.00 C ATOM 0 H ALA A 9 2.425 -1.654 -8.224 1.00 0.00 H new ATOM 0 HA ALA A 9 4.173 0.404 -9.048 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.116 0.034 -11.248 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.538 -1.501 -10.454 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.849 -0.942 -10.469 1.00 0.00 H new ATOM 122 N LYS A 10 1.028 1.233 -8.619 1.00 0.00 N ATOM 123 CA LYS A 10 0.116 2.365 -8.516 1.00 0.00 C ATOM 124 C LYS A 10 0.616 3.365 -7.479 1.00 0.00 C ATOM 125 O LYS A 10 0.662 4.569 -7.735 1.00 0.00 O ATOM 126 CB LYS A 10 -1.287 1.885 -8.145 1.00 0.00 C ATOM 127 CG LYS A 10 -2.389 2.853 -8.547 1.00 0.00 C ATOM 128 CD LYS A 10 -2.976 3.565 -7.339 1.00 0.00 C ATOM 129 CE LYS A 10 -3.644 4.872 -7.734 1.00 0.00 C ATOM 130 NZ LYS A 10 -3.651 5.853 -6.614 1.00 0.00 N ATOM 0 H LYS A 10 0.625 0.340 -8.335 1.00 0.00 H new ATOM 0 HA LYS A 10 0.075 2.860 -9.486 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.470 0.922 -8.621 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.333 1.722 -7.068 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.991 3.589 -9.246 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.177 2.311 -9.069 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.703 2.916 -6.851 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.187 3.763 -6.613 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.123 5.302 -8.590 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.668 4.675 -8.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.485 6.468 -6.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.684 5.345 -5.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.788 6.432 -6.655 1.00 0.00 H new ATOM 144 N MET A 11 0.998 2.857 -6.311 1.00 0.00 N ATOM 145 CA MET A 11 1.504 3.710 -5.242 1.00 0.00 C ATOM 146 C MET A 11 2.784 4.408 -5.684 1.00 0.00 C ATOM 147 O MET A 11 2.982 5.595 -5.422 1.00 0.00 O ATOM 148 CB MET A 11 1.766 2.884 -3.981 1.00 0.00 C ATOM 149 CG MET A 11 0.530 2.678 -3.118 1.00 0.00 C ATOM 150 SD MET A 11 0.105 0.938 -2.909 1.00 0.00 S ATOM 151 CE MET A 11 -0.506 0.946 -1.227 1.00 0.00 C ATOM 0 H MET A 11 0.967 1.864 -6.082 1.00 0.00 H new ATOM 0 HA MET A 11 0.751 4.465 -5.016 1.00 0.00 H new ATOM 0 HB2 MET A 11 2.163 1.911 -4.271 1.00 0.00 H new ATOM 0 HB3 MET A 11 2.535 3.378 -3.387 1.00 0.00 H new ATOM 0 HG2 MET A 11 0.697 3.126 -2.139 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.313 3.202 -3.568 1.00 0.00 H new ATOM 0 HE1 MET A 11 -0.973 -0.014 -1.005 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.323 1.114 -0.540 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.241 1.742 -1.111 1.00 0.00 H new ATOM 161 N GLN A 12 3.644 3.663 -6.369 1.00 0.00 N ATOM 162 CA GLN A 12 4.902 4.205 -6.864 1.00 0.00 C ATOM 163 C GLN A 12 4.643 5.273 -7.922 1.00 0.00 C ATOM 164 O GLN A 12 5.352 6.276 -7.993 1.00 0.00 O ATOM 165 CB GLN A 12 5.769 3.086 -7.448 1.00 0.00 C ATOM 166 CG GLN A 12 7.222 3.151 -7.007 1.00 0.00 C ATOM 167 CD GLN A 12 7.945 4.365 -7.557 1.00 0.00 C ATOM 168 OE1 GLN A 12 7.834 4.686 -8.740 1.00 0.00 O ATOM 169 NE2 GLN A 12 8.692 5.048 -6.697 1.00 0.00 N ATOM 0 H GLN A 12 3.492 2.680 -6.594 1.00 0.00 H new ATOM 0 HA GLN A 12 5.433 4.662 -6.029 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.351 2.123 -7.154 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.725 3.134 -8.536 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.267 3.169 -5.918 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.737 2.247 -7.333 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.756 4.746 -5.725 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.202 5.874 -7.009 1.00 0.00 H new ATOM 178 N ALA A 13 3.618 5.050 -8.739 1.00 0.00 N ATOM 179 CA ALA A 13 3.260 5.994 -9.790 1.00 0.00 C ATOM 180 C ALA A 13 2.788 7.315 -9.194 1.00 0.00 C ATOM 181 O ALA A 13 3.225 8.387 -9.611 1.00 0.00 O ATOM 182 CB ALA A 13 2.184 5.402 -10.688 1.00 0.00 C ATOM 0 H ALA A 13 3.021 4.224 -8.693 1.00 0.00 H new ATOM 0 HA ALA A 13 4.148 6.190 -10.391 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.927 6.118 -11.468 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.556 4.485 -11.145 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.298 5.178 -10.095 1.00 0.00 H new ATOM 188 N SER A 14 1.901 7.230 -8.207 1.00 0.00 N ATOM 189 CA SER A 14 1.381 8.421 -7.547 1.00 0.00 C ATOM 190 C SER A 14 2.503 9.160 -6.828 1.00 0.00 C ATOM 191 O SER A 14 2.573 10.388 -6.857 1.00 0.00 O ATOM 192 CB SER A 14 0.280 8.043 -6.554 1.00 0.00 C ATOM 193 OG SER A 14 -0.798 7.397 -7.209 1.00 0.00 O ATOM 0 H SER A 14 1.529 6.351 -7.848 1.00 0.00 H new ATOM 0 HA SER A 14 0.957 9.079 -8.306 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.689 7.387 -5.786 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.082 8.939 -6.049 1.00 0.00 H new ATOM 0 HG SER A 14 -0.532 6.487 -7.457 1.00 0.00 H new ATOM 199 N ILE A 15 3.384 8.396 -6.191 1.00 0.00 N ATOM 200 CA ILE A 15 4.514 8.965 -5.470 1.00 0.00 C ATOM 201 C ILE A 15 5.504 9.603 -6.438 1.00 0.00 C ATOM 202 O ILE A 15 6.012 10.698 -6.196 1.00 0.00 O ATOM 203 CB ILE A 15 5.236 7.880 -4.645 1.00 0.00 C ATOM 204 CG1 ILE A 15 4.291 7.310 -3.584 1.00 0.00 C ATOM 205 CG2 ILE A 15 6.506 8.430 -4.007 1.00 0.00 C ATOM 206 CD1 ILE A 15 4.206 8.144 -2.321 1.00 0.00 C ATOM 0 H ILE A 15 3.336 7.378 -6.160 1.00 0.00 H new ATOM 0 HA ILE A 15 4.128 9.730 -4.796 1.00 0.00 H new ATOM 0 HB ILE A 15 5.530 7.074 -5.317 1.00 0.00 H new ATOM 0 HG12 ILE A 15 3.293 7.217 -4.013 1.00 0.00 H new ATOM 0 HG13 ILE A 15 4.620 6.305 -3.322 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.994 7.643 -3.432 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.182 8.782 -4.786 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.252 9.258 -3.346 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.517 7.673 -1.620 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.194 8.216 -1.866 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.846 9.143 -2.568 1.00 0.00 H new ATOM 218 N GLU A 16 5.768 8.907 -7.537 1.00 0.00 N ATOM 219 CA GLU A 16 6.694 9.398 -8.551 1.00 0.00 C ATOM 220 C GLU A 16 6.134 10.634 -9.247 1.00 0.00 C ATOM 221 O GLU A 16 6.885 11.505 -9.687 1.00 0.00 O ATOM 222 CB GLU A 16 6.981 8.303 -9.581 1.00 0.00 C ATOM 223 CG GLU A 16 8.117 8.645 -10.532 1.00 0.00 C ATOM 224 CD GLU A 16 8.531 7.467 -11.391 1.00 0.00 C ATOM 225 OE1 GLU A 16 9.691 7.020 -11.268 1.00 0.00 O ATOM 226 OE2 GLU A 16 7.695 6.990 -12.188 1.00 0.00 O ATOM 0 H GLU A 16 5.353 8.000 -7.749 1.00 0.00 H new ATOM 0 HA GLU A 16 7.625 9.674 -8.055 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.222 7.378 -9.058 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.077 8.115 -10.161 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.812 9.470 -11.176 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.976 8.991 -9.957 1.00 0.00 H new ATOM 233 N LYS A 17 4.810 10.704 -9.344 1.00 0.00 N ATOM 234 CA LYS A 17 4.149 11.835 -9.987 1.00 0.00 C ATOM 235 C LYS A 17 3.791 12.919 -8.971 1.00 0.00 C ATOM 236 O LYS A 17 3.008 13.822 -9.268 1.00 0.00 O ATOM 237 CB LYS A 17 2.887 11.367 -10.714 1.00 0.00 C ATOM 238 CG LYS A 17 3.123 11.003 -12.171 1.00 0.00 C ATOM 239 CD LYS A 17 1.815 10.732 -12.896 1.00 0.00 C ATOM 240 CE LYS A 17 2.044 9.966 -14.190 1.00 0.00 C ATOM 241 NZ LYS A 17 2.608 10.837 -15.258 1.00 0.00 N ATOM 0 H LYS A 17 4.174 9.992 -8.986 1.00 0.00 H new ATOM 0 HA LYS A 17 4.844 12.261 -10.710 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.478 10.501 -10.194 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.135 12.154 -10.662 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.655 11.814 -12.668 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.761 10.121 -12.228 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.149 10.162 -12.247 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.316 11.676 -13.114 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.723 9.134 -14.004 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.101 9.538 -14.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.749 10.278 -16.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.949 11.617 -15.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.520 11.225 -14.944 1.00 0.00 H new ATOM 255 N GLY A 18 4.364 12.827 -7.774 1.00 0.00 N ATOM 256 CA GLY A 18 4.086 13.809 -6.743 1.00 0.00 C ATOM 257 C GLY A 18 3.041 13.331 -5.754 1.00 0.00 C ATOM 258 O GLY A 18 1.913 13.823 -5.746 1.00 0.00 O ATOM 0 H GLY A 18 5.015 12.091 -7.501 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.007 14.042 -6.209 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.745 14.734 -7.209 1.00 0.00 H new ATOM 262 N GLY A 19 3.417 12.368 -4.918 1.00 0.00 N ATOM 263 CA GLY A 19 2.493 11.839 -3.933 1.00 0.00 C ATOM 264 C GLY A 19 3.194 11.361 -2.676 1.00 0.00 C ATOM 265 O GLY A 19 4.423 11.341 -2.613 1.00 0.00 O ATOM 0 H GLY A 19 4.345 11.945 -4.906 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.768 12.609 -3.670 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.935 11.011 -4.371 1.00 0.00 H new ATOM 269 N SER A 20 2.410 10.976 -1.674 1.00 0.00 N ATOM 270 CA SER A 20 2.962 10.497 -0.412 1.00 0.00 C ATOM 271 C SER A 20 2.006 9.517 0.262 1.00 0.00 C ATOM 272 O SER A 20 0.805 9.772 0.356 1.00 0.00 O ATOM 273 CB SER A 20 3.250 11.674 0.522 1.00 0.00 C ATOM 274 OG SER A 20 2.472 12.806 0.171 1.00 0.00 O ATOM 0 H SER A 20 1.391 10.986 -1.712 1.00 0.00 H new ATOM 0 HA SER A 20 3.895 9.976 -0.626 1.00 0.00 H new ATOM 0 HB2 SER A 20 3.036 11.386 1.551 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.309 11.928 0.476 1.00 0.00 H new ATOM 0 HG SER A 20 2.673 13.544 0.784 1.00 0.00 H new ATOM 280 N LEU A 21 2.546 8.396 0.728 1.00 0.00 N ATOM 281 CA LEU A 21 1.740 7.377 1.393 1.00 0.00 C ATOM 282 C LEU A 21 1.741 7.583 2.906 1.00 0.00 C ATOM 283 O LEU A 21 2.586 8.299 3.443 1.00 0.00 O ATOM 284 CB LEU A 21 2.268 5.981 1.059 1.00 0.00 C ATOM 285 CG LEU A 21 1.666 5.341 -0.193 1.00 0.00 C ATOM 286 CD1 LEU A 21 1.888 6.229 -1.408 1.00 0.00 C ATOM 287 CD2 LEU A 21 2.263 3.959 -0.422 1.00 0.00 C ATOM 0 H LEU A 21 3.538 8.169 0.658 1.00 0.00 H new ATOM 0 HA LEU A 21 0.716 7.468 1.032 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.349 6.039 0.934 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.080 5.325 1.909 1.00 0.00 H new ATOM 0 HG LEU A 21 0.592 5.232 -0.042 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.453 5.756 -2.288 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.413 7.196 -1.243 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.957 6.371 -1.564 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.824 3.517 -1.317 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.342 4.046 -0.552 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.051 3.324 0.438 1.00 0.00 H new ATOM 299 N PRO A 22 0.790 6.952 3.617 1.00 0.00 N ATOM 300 CA PRO A 22 0.687 7.068 5.076 1.00 0.00 C ATOM 301 C PRO A 22 1.961 6.613 5.780 1.00 0.00 C ATOM 302 O PRO A 22 2.904 6.152 5.138 1.00 0.00 O ATOM 303 CB PRO A 22 -0.481 6.142 5.435 1.00 0.00 C ATOM 304 CG PRO A 22 -1.258 5.991 4.173 1.00 0.00 C ATOM 305 CD PRO A 22 -0.255 6.077 3.058 1.00 0.00 C ATOM 0 HA PRO A 22 0.536 8.101 5.390 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.123 5.178 5.796 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.095 6.571 6.227 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -1.785 5.037 4.151 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.011 6.774 4.082 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.139 5.096 2.794 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.693 6.499 2.153 1.00 0.00 H new ATOM 313 N LYS A 23 1.985 6.749 7.101 1.00 0.00 N ATOM 314 CA LYS A 23 3.151 6.353 7.886 1.00 0.00 C ATOM 315 C LYS A 23 2.772 5.404 9.023 1.00 0.00 C ATOM 316 O LYS A 23 3.639 4.758 9.612 1.00 0.00 O ATOM 317 CB LYS A 23 3.854 7.590 8.450 1.00 0.00 C ATOM 318 CG LYS A 23 3.018 8.359 9.461 1.00 0.00 C ATOM 319 CD LYS A 23 1.924 9.172 8.783 1.00 0.00 C ATOM 320 CE LYS A 23 0.540 8.784 9.285 1.00 0.00 C ATOM 321 NZ LYS A 23 -0.063 9.850 10.132 1.00 0.00 N ATOM 0 H LYS A 23 1.214 7.129 7.650 1.00 0.00 H new ATOM 0 HA LYS A 23 3.831 5.822 7.220 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.788 7.283 8.922 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.116 8.255 7.627 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.568 7.661 10.168 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.663 9.024 10.036 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.093 10.233 8.966 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.975 9.022 7.705 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.112 8.584 8.434 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.608 7.860 9.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.004 9.547 10.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.546 10.023 10.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.152 10.725 9.577 1.00 0.00 H new ATOM 335 N VAL A 24 1.480 5.311 9.326 1.00 0.00 N ATOM 336 CA VAL A 24 1.012 4.427 10.386 1.00 0.00 C ATOM 337 C VAL A 24 0.354 3.185 9.794 1.00 0.00 C ATOM 338 O VAL A 24 -0.588 3.285 9.011 1.00 0.00 O ATOM 339 CB VAL A 24 0.013 5.139 11.322 1.00 0.00 C ATOM 340 CG1 VAL A 24 -0.428 4.210 12.444 1.00 0.00 C ATOM 341 CG2 VAL A 24 0.624 6.415 11.886 1.00 0.00 C ATOM 0 H VAL A 24 0.743 5.835 8.854 1.00 0.00 H new ATOM 0 HA VAL A 24 1.884 4.135 10.972 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.868 5.411 10.740 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.132 4.731 13.093 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.910 3.329 12.019 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.442 3.903 13.025 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.095 6.903 12.544 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.523 6.169 12.451 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.882 7.087 11.068 1.00 0.00 H new ATOM 351 N GLU A 25 0.872 2.017 10.167 1.00 0.00 N ATOM 352 CA GLU A 25 0.359 0.738 9.675 1.00 0.00 C ATOM 353 C GLU A 25 -1.166 0.735 9.548 1.00 0.00 C ATOM 354 O GLU A 25 -1.707 0.290 8.537 1.00 0.00 O ATOM 355 CB GLU A 25 0.801 -0.395 10.604 1.00 0.00 C ATOM 356 CG GLU A 25 0.360 -1.773 10.137 1.00 0.00 C ATOM 357 CD GLU A 25 1.329 -2.864 10.550 1.00 0.00 C ATOM 358 OE1 GLU A 25 2.007 -2.695 11.585 1.00 0.00 O ATOM 359 OE2 GLU A 25 1.409 -3.888 9.839 1.00 0.00 O ATOM 0 H GLU A 25 1.655 1.929 10.815 1.00 0.00 H new ATOM 0 HA GLU A 25 0.773 0.585 8.678 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.888 -0.380 10.690 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.400 -0.213 11.601 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.626 -1.993 10.546 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.262 -1.771 9.051 1.00 0.00 H new ATOM 366 N ALA A 26 -1.855 1.225 10.575 1.00 0.00 N ATOM 367 CA ALA A 26 -3.315 1.261 10.556 1.00 0.00 C ATOM 368 C ALA A 26 -3.830 2.203 9.473 1.00 0.00 C ATOM 369 O ALA A 26 -4.824 1.911 8.803 1.00 0.00 O ATOM 370 CB ALA A 26 -3.849 1.678 11.917 1.00 0.00 C ATOM 0 H ALA A 26 -1.431 1.600 11.424 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.674 0.258 10.327 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.938 1.701 11.889 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.520 0.963 12.671 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.472 2.669 12.168 1.00 0.00 H new ATOM 376 N LYS A 27 -3.141 3.323 9.288 1.00 0.00 N ATOM 377 CA LYS A 27 -3.531 4.288 8.270 1.00 0.00 C ATOM 378 C LYS A 27 -3.218 3.732 6.890 1.00 0.00 C ATOM 379 O LYS A 27 -3.955 3.962 5.931 1.00 0.00 O ATOM 380 CB LYS A 27 -2.807 5.620 8.484 1.00 0.00 C ATOM 381 CG LYS A 27 -3.746 6.808 8.617 1.00 0.00 C ATOM 382 CD LYS A 27 -4.235 7.287 7.259 1.00 0.00 C ATOM 383 CE LYS A 27 -3.160 8.072 6.522 1.00 0.00 C ATOM 384 NZ LYS A 27 -3.511 9.514 6.398 1.00 0.00 N ATOM 0 H LYS A 27 -2.315 3.583 9.826 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.603 4.468 8.348 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.193 5.550 9.382 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.130 5.794 7.648 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.600 6.531 9.235 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.233 7.623 9.128 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.537 6.430 6.657 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.118 7.912 7.389 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.212 7.973 7.051 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.017 7.647 5.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.753 10.013 5.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.403 9.610 5.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.623 9.927 7.346 1.00 0.00 H new ATOM 398 N PHE A 28 -2.129 2.976 6.806 1.00 0.00 N ATOM 399 CA PHE A 28 -1.723 2.357 5.555 1.00 0.00 C ATOM 400 C PHE A 28 -2.705 1.256 5.181 1.00 0.00 C ATOM 401 O PHE A 28 -3.133 1.152 4.032 1.00 0.00 O ATOM 402 CB PHE A 28 -0.309 1.786 5.672 1.00 0.00 C ATOM 403 CG PHE A 28 0.173 1.120 4.415 1.00 0.00 C ATOM 404 CD1 PHE A 28 0.608 1.876 3.339 1.00 0.00 C ATOM 405 CD2 PHE A 28 0.189 -0.261 4.311 1.00 0.00 C ATOM 406 CE1 PHE A 28 1.051 1.265 2.181 1.00 0.00 C ATOM 407 CE2 PHE A 28 0.630 -0.877 3.156 1.00 0.00 C ATOM 408 CZ PHE A 28 1.063 -0.112 2.090 1.00 0.00 C ATOM 0 H PHE A 28 -1.512 2.778 7.593 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.723 3.116 4.773 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.379 2.590 5.935 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.283 1.065 6.489 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.601 2.954 3.406 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -0.147 -0.863 5.142 1.00 0.00 H new ATOM 0 HE1 PHE A 28 1.387 1.865 1.348 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.636 -1.955 3.086 1.00 0.00 H new ATOM 0 HZ PHE A 28 1.410 -0.591 1.187 1.00 0.00 H new ATOM 418 N ILE A 29 -3.067 0.439 6.169 1.00 0.00 N ATOM 419 CA ILE A 29 -4.009 -0.648 5.947 1.00 0.00 C ATOM 420 C ILE A 29 -5.354 -0.091 5.498 1.00 0.00 C ATOM 421 O ILE A 29 -5.972 -0.609 4.568 1.00 0.00 O ATOM 422 CB ILE A 29 -4.206 -1.493 7.227 1.00 0.00 C ATOM 423 CG1 ILE A 29 -2.884 -2.135 7.650 1.00 0.00 C ATOM 424 CG2 ILE A 29 -5.268 -2.563 7.008 1.00 0.00 C ATOM 425 CD1 ILE A 29 -2.760 -2.335 9.145 1.00 0.00 C ATOM 0 H ILE A 29 -2.722 0.511 7.126 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.597 -1.290 5.169 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.544 -0.832 8.025 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.783 -3.100 7.153 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.060 -1.511 7.306 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.391 -3.146 7.921 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.215 -2.088 6.750 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.959 -3.221 6.196 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.798 -2.794 9.372 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.829 -1.371 9.648 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.563 -2.984 9.493 1.00 0.00 H new ATOM 437 N ASN A 30 -5.791 0.983 6.150 1.00 0.00 N ATOM 438 CA ASN A 30 -7.051 1.626 5.800 1.00 0.00 C ATOM 439 C ASN A 30 -6.942 2.292 4.434 1.00 0.00 C ATOM 440 O ASN A 30 -7.878 2.264 3.636 1.00 0.00 O ATOM 441 CB ASN A 30 -7.435 2.664 6.856 1.00 0.00 C ATOM 442 CG ASN A 30 -8.226 2.061 8.001 1.00 0.00 C ATOM 443 OD1 ASN A 30 -8.130 0.865 8.275 1.00 0.00 O ATOM 444 ND2 ASN A 30 -9.015 2.890 8.675 1.00 0.00 N ATOM 0 H ASN A 30 -5.291 1.425 6.922 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.827 0.862 5.762 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.531 3.130 7.249 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -8.023 3.453 6.388 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -9.573 2.542 9.455 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.063 3.875 8.413 1.00 0.00 H new ATOM 451 N TYR A 31 -5.785 2.896 4.182 1.00 0.00 N ATOM 452 CA TYR A 31 -5.524 3.583 2.922 1.00 0.00 C ATOM 453 C TYR A 31 -5.569 2.607 1.746 1.00 0.00 C ATOM 454 O TYR A 31 -6.257 2.847 0.754 1.00 0.00 O ATOM 455 CB TYR A 31 -4.162 4.292 3.005 1.00 0.00 C ATOM 456 CG TYR A 31 -3.356 4.292 1.722 1.00 0.00 C ATOM 457 CD1 TYR A 31 -3.873 4.830 0.551 1.00 0.00 C ATOM 458 CD2 TYR A 31 -2.072 3.761 1.690 1.00 0.00 C ATOM 459 CE1 TYR A 31 -3.133 4.839 -0.616 1.00 0.00 C ATOM 460 CE2 TYR A 31 -1.326 3.765 0.530 1.00 0.00 C ATOM 461 CZ TYR A 31 -1.862 4.306 -0.622 1.00 0.00 C ATOM 462 OH TYR A 31 -1.123 4.317 -1.781 1.00 0.00 O ATOM 0 H TYR A 31 -5.007 2.923 4.841 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.302 4.327 2.751 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.326 5.325 3.312 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.570 3.817 3.787 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.869 5.248 0.552 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.651 3.338 2.590 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.549 5.262 -1.519 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.330 3.348 0.523 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.727 5.204 -1.908 1.00 0.00 H new ATOM 472 N VAL A 32 -4.829 1.511 1.865 1.00 0.00 N ATOM 473 CA VAL A 32 -4.779 0.501 0.814 1.00 0.00 C ATOM 474 C VAL A 32 -6.123 -0.199 0.642 1.00 0.00 C ATOM 475 O VAL A 32 -6.562 -0.456 -0.478 1.00 0.00 O ATOM 476 CB VAL A 32 -3.704 -0.561 1.110 1.00 0.00 C ATOM 477 CG1 VAL A 32 -3.465 -1.438 -0.110 1.00 0.00 C ATOM 478 CG2 VAL A 32 -2.412 0.099 1.566 1.00 0.00 C ATOM 0 H VAL A 32 -4.254 1.299 2.680 1.00 0.00 H new ATOM 0 HA VAL A 32 -4.529 1.026 -0.108 1.00 0.00 H new ATOM 0 HB VAL A 32 -4.063 -1.198 1.918 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.702 -2.182 0.120 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.392 -1.942 -0.383 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.129 -0.820 -0.942 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.664 -0.667 1.770 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.046 0.763 0.783 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.598 0.675 2.472 1.00 0.00 H new ATOM 488 N LYS A 33 -6.761 -0.522 1.759 1.00 0.00 N ATOM 489 CA LYS A 33 -8.047 -1.214 1.737 1.00 0.00 C ATOM 490 C LYS A 33 -9.091 -0.457 0.916 1.00 0.00 C ATOM 491 O LYS A 33 -9.892 -1.064 0.210 1.00 0.00 O ATOM 492 CB LYS A 33 -8.562 -1.423 3.164 1.00 0.00 C ATOM 493 CG LYS A 33 -8.379 -2.844 3.672 1.00 0.00 C ATOM 494 CD LYS A 33 -8.029 -2.867 5.151 1.00 0.00 C ATOM 495 CE LYS A 33 -8.774 -3.971 5.884 1.00 0.00 C ATOM 496 NZ LYS A 33 -8.241 -4.184 7.258 1.00 0.00 N ATOM 0 H LYS A 33 -6.410 -0.316 2.694 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.886 -2.181 1.261 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -8.043 -0.737 3.833 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -9.621 -1.166 3.201 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.294 -3.412 3.505 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -7.590 -3.336 3.103 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.955 -3.011 5.269 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -8.273 -1.903 5.598 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.833 -3.719 5.941 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -8.697 -4.899 5.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.776 -4.945 7.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -7.237 -4.450 7.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -8.337 -3.306 7.808 1.00 0.00 H new ATOM 510 N ASN A 34 -9.097 0.863 1.021 1.00 0.00 N ATOM 511 CA ASN A 34 -10.068 1.670 0.290 1.00 0.00 C ATOM 512 C ASN A 34 -9.681 1.842 -1.179 1.00 0.00 C ATOM 513 O ASN A 34 -10.537 1.786 -2.063 1.00 0.00 O ATOM 514 CB ASN A 34 -10.231 3.041 0.951 1.00 0.00 C ATOM 515 CG ASN A 34 -8.960 3.865 0.906 1.00 0.00 C ATOM 516 OD1 ASN A 34 -8.239 3.968 1.897 1.00 0.00 O ATOM 517 ND2 ASN A 34 -8.680 4.461 -0.246 1.00 0.00 N ATOM 0 H ASN A 34 -8.448 1.396 1.599 1.00 0.00 H new ATOM 0 HA ASN A 34 -11.019 1.138 0.323 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -11.032 3.588 0.453 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -10.535 2.906 1.989 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -7.839 5.031 -0.334 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.306 4.349 -1.044 1.00 0.00 H new ATOM 524 N CYS A 35 -8.399 2.083 -1.435 1.00 0.00 N ATOM 525 CA CYS A 35 -7.921 2.300 -2.798 1.00 0.00 C ATOM 526 C CYS A 35 -7.707 0.999 -3.577 1.00 0.00 C ATOM 527 O CYS A 35 -8.043 0.922 -4.759 1.00 0.00 O ATOM 528 CB CYS A 35 -6.616 3.098 -2.771 1.00 0.00 C ATOM 529 SG CYS A 35 -6.355 4.135 -4.228 1.00 0.00 S ATOM 0 H CYS A 35 -7.674 2.133 -0.720 1.00 0.00 H new ATOM 0 HA CYS A 35 -8.701 2.858 -3.316 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.607 3.729 -1.883 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.780 2.404 -2.678 1.00 0.00 H new ATOM 0 HG CYS A 35 -5.227 4.771 -4.111 1.00 0.00 H new ATOM 535 N PHE A 36 -7.122 -0.009 -2.936 1.00 0.00 N ATOM 536 CA PHE A 36 -6.845 -1.276 -3.616 1.00 0.00 C ATOM 537 C PHE A 36 -7.682 -2.437 -3.081 1.00 0.00 C ATOM 538 O PHE A 36 -7.629 -3.541 -3.624 1.00 0.00 O ATOM 539 CB PHE A 36 -5.359 -1.612 -3.499 1.00 0.00 C ATOM 540 CG PHE A 36 -4.461 -0.465 -3.866 1.00 0.00 C ATOM 541 CD1 PHE A 36 -4.149 -0.208 -5.191 1.00 0.00 C ATOM 542 CD2 PHE A 36 -3.936 0.360 -2.886 1.00 0.00 C ATOM 543 CE1 PHE A 36 -3.328 0.850 -5.532 1.00 0.00 C ATOM 544 CE2 PHE A 36 -3.113 1.419 -3.218 1.00 0.00 C ATOM 545 CZ PHE A 36 -2.809 1.665 -4.543 1.00 0.00 C ATOM 0 H PHE A 36 -6.833 0.023 -1.958 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.121 -1.142 -4.662 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.143 -1.921 -2.476 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.134 -2.462 -4.143 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.552 -0.842 -5.967 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.173 0.173 -1.849 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.092 1.040 -6.569 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -2.708 2.053 -2.443 1.00 0.00 H new ATOM 0 HZ PHE A 36 -2.167 2.493 -4.806 1.00 0.00 H new ATOM 555 N ARG A 37 -8.453 -2.200 -2.027 1.00 0.00 N ATOM 556 CA ARG A 37 -9.288 -3.252 -1.451 1.00 0.00 C ATOM 557 C ARG A 37 -8.457 -4.479 -1.077 1.00 0.00 C ATOM 558 O ARG A 37 -8.979 -5.592 -1.011 1.00 0.00 O ATOM 559 CB ARG A 37 -10.389 -3.649 -2.436 1.00 0.00 C ATOM 560 CG ARG A 37 -11.728 -3.925 -1.771 1.00 0.00 C ATOM 561 CD ARG A 37 -12.885 -3.410 -2.612 1.00 0.00 C ATOM 562 NE ARG A 37 -13.992 -2.933 -1.786 1.00 0.00 N ATOM 563 CZ ARG A 37 -14.884 -3.734 -1.208 1.00 0.00 C ATOM 564 NH1 ARG A 37 -14.802 -5.050 -1.360 1.00 0.00 N ATOM 565 NH2 ARG A 37 -15.861 -3.218 -0.474 1.00 0.00 N ATOM 0 H ARG A 37 -8.519 -1.298 -1.556 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.741 -2.859 -0.541 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.514 -2.852 -3.169 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -10.074 -4.538 -2.982 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -11.842 -4.997 -1.611 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -11.752 -3.452 -0.789 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -12.535 -2.600 -3.253 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -13.239 -4.205 -3.268 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.087 -1.927 -1.644 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -14.052 -5.453 -1.922 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -15.489 -5.659 -0.914 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -15.929 -2.207 -0.353 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -16.545 -3.832 -0.031 1.00 0.00 H new ATOM 579 N MET A 38 -7.166 -4.272 -0.828 1.00 0.00 N ATOM 580 CA MET A 38 -6.280 -5.369 -0.456 1.00 0.00 C ATOM 581 C MET A 38 -6.540 -5.800 0.984 1.00 0.00 C ATOM 582 O MET A 38 -5.861 -5.354 1.910 1.00 0.00 O ATOM 583 CB MET A 38 -4.813 -4.960 -0.631 1.00 0.00 C ATOM 584 CG MET A 38 -3.919 -6.095 -1.104 1.00 0.00 C ATOM 585 SD MET A 38 -4.454 -6.797 -2.677 1.00 0.00 S ATOM 586 CE MET A 38 -2.925 -7.523 -3.263 1.00 0.00 C ATOM 0 H MET A 38 -6.713 -3.359 -0.877 1.00 0.00 H new ATOM 0 HA MET A 38 -6.485 -6.213 -1.115 1.00 0.00 H new ATOM 0 HB2 MET A 38 -4.756 -4.140 -1.347 1.00 0.00 H new ATOM 0 HB3 MET A 38 -4.434 -4.581 0.318 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.897 -5.729 -1.203 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.905 -6.879 -0.347 1.00 0.00 H new ATOM 0 HE1 MET A 38 -2.935 -7.562 -4.352 1.00 0.00 H new ATOM 0 HE2 MET A 38 -2.083 -6.917 -2.929 1.00 0.00 H new ATOM 0 HE3 MET A 38 -2.826 -8.533 -2.865 1.00 0.00 H new ATOM 596 N THR A 39 -7.535 -6.665 1.165 1.00 0.00 N ATOM 597 CA THR A 39 -7.897 -7.152 2.493 1.00 0.00 C ATOM 598 C THR A 39 -7.115 -8.411 2.868 1.00 0.00 C ATOM 599 O THR A 39 -7.414 -9.056 3.873 1.00 0.00 O ATOM 600 CB THR A 39 -9.398 -7.437 2.558 1.00 0.00 C ATOM 601 OG1 THR A 39 -9.887 -7.841 1.291 1.00 0.00 O ATOM 602 CG2 THR A 39 -10.215 -6.243 3.004 1.00 0.00 C ATOM 0 H THR A 39 -8.105 -7.043 0.408 1.00 0.00 H new ATOM 0 HA THR A 39 -7.641 -6.372 3.210 1.00 0.00 H new ATOM 0 HB THR A 39 -9.509 -8.231 3.297 1.00 0.00 H new ATOM 0 HG1 THR A 39 -10.848 -8.020 1.353 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.271 -6.513 3.028 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.896 -5.935 4.000 1.00 0.00 H new ATOM 0 HG23 THR A 39 -10.067 -5.420 2.305 1.00 0.00 H new ATOM 610 N ASP A 40 -6.110 -8.754 2.068 1.00 0.00 N ATOM 611 CA ASP A 40 -5.293 -9.932 2.339 1.00 0.00 C ATOM 612 C ASP A 40 -4.161 -9.579 3.297 1.00 0.00 C ATOM 613 O ASP A 40 -3.384 -8.663 3.037 1.00 0.00 O ATOM 614 CB ASP A 40 -4.722 -10.496 1.037 1.00 0.00 C ATOM 615 CG ASP A 40 -5.681 -11.449 0.351 1.00 0.00 C ATOM 616 OD1 ASP A 40 -5.790 -11.389 -0.892 1.00 0.00 O ATOM 617 OD2 ASP A 40 -6.324 -12.254 1.057 1.00 0.00 O ATOM 0 H ASP A 40 -5.843 -8.236 1.231 1.00 0.00 H new ATOM 0 HA ASP A 40 -5.923 -10.692 2.802 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.485 -9.674 0.361 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.787 -11.015 1.248 1.00 0.00 H new ATOM 622 N GLN A 41 -4.078 -10.300 4.412 1.00 0.00 N ATOM 623 CA GLN A 41 -3.041 -10.040 5.406 1.00 0.00 C ATOM 624 C GLN A 41 -1.649 -10.148 4.793 1.00 0.00 C ATOM 625 O GLN A 41 -0.735 -9.418 5.175 1.00 0.00 O ATOM 626 CB GLN A 41 -3.172 -11.018 6.576 1.00 0.00 C ATOM 627 CG GLN A 41 -2.427 -10.575 7.825 1.00 0.00 C ATOM 628 CD GLN A 41 -3.250 -9.647 8.696 1.00 0.00 C ATOM 629 OE1 GLN A 41 -4.479 -9.632 8.619 1.00 0.00 O ATOM 630 NE2 GLN A 41 -2.576 -8.867 9.533 1.00 0.00 N ATOM 0 H GLN A 41 -4.711 -11.064 4.649 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.175 -9.022 5.771 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -4.227 -11.143 6.818 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.798 -11.994 6.267 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -2.142 -11.453 8.404 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -1.505 -10.072 7.534 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -1.557 -8.912 9.564 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -3.077 -8.223 10.145 1.00 0.00 H new ATOM 639 N GLU A 42 -1.494 -11.053 3.832 1.00 0.00 N ATOM 640 CA GLU A 42 -0.212 -11.238 3.163 1.00 0.00 C ATOM 641 C GLU A 42 0.120 -10.029 2.296 1.00 0.00 C ATOM 642 O GLU A 42 1.237 -9.510 2.331 1.00 0.00 O ATOM 643 CB GLU A 42 -0.233 -12.507 2.309 1.00 0.00 C ATOM 644 CG GLU A 42 1.088 -13.258 2.303 1.00 0.00 C ATOM 645 CD GLU A 42 1.254 -14.138 1.079 1.00 0.00 C ATOM 646 OE1 GLU A 42 1.438 -15.361 1.248 1.00 0.00 O ATOM 647 OE2 GLU A 42 1.199 -13.603 -0.048 1.00 0.00 O ATOM 0 H GLU A 42 -2.237 -11.668 3.500 1.00 0.00 H new ATOM 0 HA GLU A 42 0.559 -11.341 3.926 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.016 -13.170 2.677 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.495 -12.241 1.285 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.909 -12.542 2.345 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.156 -13.873 3.200 1.00 0.00 H new ATOM 654 N ALA A 43 -0.865 -9.583 1.522 1.00 0.00 N ATOM 655 CA ALA A 43 -0.688 -8.434 0.647 1.00 0.00 C ATOM 656 C ALA A 43 -0.515 -7.159 1.460 1.00 0.00 C ATOM 657 O ALA A 43 0.268 -6.283 1.099 1.00 0.00 O ATOM 658 CB ALA A 43 -1.869 -8.306 -0.302 1.00 0.00 C ATOM 0 H ALA A 43 -1.794 -10.002 1.485 1.00 0.00 H new ATOM 0 HA ALA A 43 0.216 -8.586 0.058 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -1.723 -7.442 -0.950 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -1.946 -9.207 -0.910 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -2.786 -8.177 0.273 1.00 0.00 H new ATOM 664 N ILE A 44 -1.244 -7.068 2.567 1.00 0.00 N ATOM 665 CA ILE A 44 -1.162 -5.906 3.440 1.00 0.00 C ATOM 666 C ILE A 44 0.209 -5.837 4.100 1.00 0.00 C ATOM 667 O ILE A 44 0.828 -4.774 4.161 1.00 0.00 O ATOM 668 CB ILE A 44 -2.256 -5.942 4.529 1.00 0.00 C ATOM 669 CG1 ILE A 44 -3.643 -5.948 3.886 1.00 0.00 C ATOM 670 CG2 ILE A 44 -2.114 -4.756 5.473 1.00 0.00 C ATOM 671 CD1 ILE A 44 -4.697 -6.631 4.730 1.00 0.00 C ATOM 0 H ILE A 44 -1.898 -7.786 2.880 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.316 -5.020 2.825 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.135 -6.857 5.109 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -3.951 -4.920 3.696 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -3.584 -6.447 2.919 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -2.894 -4.800 6.233 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.137 -4.789 5.954 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -2.209 -3.828 4.909 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.656 -6.598 4.212 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -4.411 -7.669 4.899 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -4.784 -6.119 5.688 1.00 0.00 H new ATOM 683 N GLN A 45 0.685 -6.981 4.580 1.00 0.00 N ATOM 684 CA GLN A 45 1.990 -7.053 5.220 1.00 0.00 C ATOM 685 C GLN A 45 3.081 -6.683 4.225 1.00 0.00 C ATOM 686 O GLN A 45 4.000 -5.929 4.546 1.00 0.00 O ATOM 687 CB GLN A 45 2.236 -8.459 5.773 1.00 0.00 C ATOM 688 CG GLN A 45 1.750 -8.645 7.201 1.00 0.00 C ATOM 689 CD GLN A 45 2.474 -7.749 8.186 1.00 0.00 C ATOM 690 OE1 GLN A 45 3.680 -7.882 8.393 1.00 0.00 O ATOM 691 NE2 GLN A 45 1.739 -6.829 8.801 1.00 0.00 N ATOM 0 H GLN A 45 0.186 -7.869 4.537 1.00 0.00 H new ATOM 0 HA GLN A 45 2.012 -6.345 6.048 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.737 -9.185 5.131 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.303 -8.676 5.730 1.00 0.00 H new ATOM 0 HG2 GLN A 45 0.681 -8.439 7.246 1.00 0.00 H new ATOM 0 HG3 GLN A 45 1.887 -9.686 7.494 1.00 0.00 H new ATOM 0 HE21 GLN A 45 0.742 -6.754 8.599 1.00 0.00 H new ATOM 0 HE22 GLN A 45 2.172 -6.198 9.475 1.00 0.00 H new ATOM 700 N ASP A 46 2.963 -7.208 3.009 1.00 0.00 N ATOM 701 CA ASP A 46 3.932 -6.922 1.960 1.00 0.00 C ATOM 702 C ASP A 46 3.828 -5.463 1.527 1.00 0.00 C ATOM 703 O ASP A 46 4.840 -4.795 1.308 1.00 0.00 O ATOM 704 CB ASP A 46 3.706 -7.843 0.760 1.00 0.00 C ATOM 705 CG ASP A 46 4.099 -9.278 1.051 1.00 0.00 C ATOM 706 OD1 ASP A 46 3.611 -10.183 0.342 1.00 0.00 O ATOM 707 OD2 ASP A 46 4.897 -9.497 1.987 1.00 0.00 O ATOM 0 H ASP A 46 2.207 -7.832 2.728 1.00 0.00 H new ATOM 0 HA ASP A 46 4.932 -7.101 2.355 1.00 0.00 H new ATOM 0 HB2 ASP A 46 2.655 -7.808 0.471 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.282 -7.476 -0.090 1.00 0.00 H new ATOM 712 N LEU A 47 2.597 -4.973 1.411 1.00 0.00 N ATOM 713 CA LEU A 47 2.362 -3.592 1.010 1.00 0.00 C ATOM 714 C LEU A 47 2.882 -2.634 2.076 1.00 0.00 C ATOM 715 O LEU A 47 3.445 -1.578 1.766 1.00 0.00 O ATOM 716 CB LEU A 47 0.862 -3.360 0.787 1.00 0.00 C ATOM 717 CG LEU A 47 0.397 -3.435 -0.668 1.00 0.00 C ATOM 718 CD1 LEU A 47 0.844 -2.196 -1.426 1.00 0.00 C ATOM 719 CD2 LEU A 47 0.927 -4.693 -1.340 1.00 0.00 C ATOM 0 H LEU A 47 1.749 -5.512 1.589 1.00 0.00 H new ATOM 0 HA LEU A 47 2.896 -3.403 0.079 1.00 0.00 H new ATOM 0 HB2 LEU A 47 0.307 -4.098 1.367 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.600 -2.380 1.185 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.692 -3.478 -0.681 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.507 -2.261 -2.461 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.414 -1.309 -0.960 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.932 -2.128 -1.402 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.584 -4.725 -2.374 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.017 -4.685 -1.320 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.561 -5.571 -0.809 1.00 0.00 H new ATOM 731 N TRP A 48 2.715 -3.020 3.336 1.00 0.00 N ATOM 732 CA TRP A 48 3.188 -2.202 4.439 1.00 0.00 C ATOM 733 C TRP A 48 4.706 -2.222 4.478 1.00 0.00 C ATOM 734 O TRP A 48 5.350 -1.189 4.661 1.00 0.00 O ATOM 735 CB TRP A 48 2.610 -2.688 5.770 1.00 0.00 C ATOM 736 CG TRP A 48 3.014 -1.833 6.933 1.00 0.00 C ATOM 737 CD1 TRP A 48 3.405 -2.264 8.168 1.00 0.00 C ATOM 738 CD2 TRP A 48 3.068 -0.399 6.973 1.00 0.00 C ATOM 739 NE1 TRP A 48 3.700 -1.190 8.972 1.00 0.00 N ATOM 740 CE2 TRP A 48 3.501 -0.035 8.263 1.00 0.00 C ATOM 741 CE3 TRP A 48 2.795 0.616 6.046 1.00 0.00 C ATOM 742 CZ2 TRP A 48 3.667 1.293 8.646 1.00 0.00 C ATOM 743 CZ3 TRP A 48 2.960 1.931 6.428 1.00 0.00 C ATOM 744 CH2 TRP A 48 3.393 2.260 7.718 1.00 0.00 C ATOM 0 H TRP A 48 2.259 -3.889 3.615 1.00 0.00 H new ATOM 0 HA TRP A 48 2.849 -1.178 4.283 1.00 0.00 H new ATOM 0 HB2 TRP A 48 1.522 -2.708 5.702 1.00 0.00 H new ATOM 0 HB3 TRP A 48 2.937 -3.712 5.949 1.00 0.00 H new ATOM 0 HD1 TRP A 48 3.473 -3.299 8.469 1.00 0.00 H new ATOM 0 HE1 TRP A 48 4.016 -1.244 9.940 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.461 0.372 5.048 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.000 1.551 9.640 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.752 2.720 5.720 1.00 0.00 H new ATOM 0 HH2 TRP A 48 3.513 3.299 7.986 1.00 0.00 H new ATOM 755 N GLN A 49 5.275 -3.406 4.274 1.00 0.00 N ATOM 756 CA GLN A 49 6.720 -3.559 4.255 1.00 0.00 C ATOM 757 C GLN A 49 7.299 -2.747 3.104 1.00 0.00 C ATOM 758 O GLN A 49 8.402 -2.209 3.196 1.00 0.00 O ATOM 759 CB GLN A 49 7.102 -5.035 4.110 1.00 0.00 C ATOM 760 CG GLN A 49 8.003 -5.542 5.224 1.00 0.00 C ATOM 761 CD GLN A 49 9.474 -5.456 4.869 1.00 0.00 C ATOM 762 OE1 GLN A 49 9.834 -5.240 3.712 1.00 0.00 O ATOM 763 NE2 GLN A 49 10.335 -5.625 5.866 1.00 0.00 N ATOM 0 H GLN A 49 4.756 -4.270 4.120 1.00 0.00 H new ATOM 0 HA GLN A 49 7.130 -3.193 5.196 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.193 -5.636 4.087 1.00 0.00 H new ATOM 0 HB3 GLN A 49 7.604 -5.180 3.153 1.00 0.00 H new ATOM 0 HG2 GLN A 49 7.817 -4.963 6.129 1.00 0.00 H new ATOM 0 HG3 GLN A 49 7.748 -6.577 5.450 1.00 0.00 H new ATOM 0 HE21 GLN A 49 9.993 -5.802 6.811 1.00 0.00 H new ATOM 0 HE22 GLN A 49 11.338 -5.578 5.687 1.00 0.00 H new ATOM 772 N TRP A 50 6.528 -2.651 2.021 1.00 0.00 N ATOM 773 CA TRP A 50 6.945 -1.890 0.853 1.00 0.00 C ATOM 774 C TRP A 50 6.981 -0.403 1.181 1.00 0.00 C ATOM 775 O TRP A 50 7.931 0.295 0.827 1.00 0.00 O ATOM 776 CB TRP A 50 5.994 -2.146 -0.319 1.00 0.00 C ATOM 777 CG TRP A 50 6.389 -1.429 -1.573 1.00 0.00 C ATOM 778 CD1 TRP A 50 7.289 -1.849 -2.510 1.00 0.00 C ATOM 779 CD2 TRP A 50 5.898 -0.163 -2.028 1.00 0.00 C ATOM 780 NE1 TRP A 50 7.386 -0.923 -3.520 1.00 0.00 N ATOM 781 CE2 TRP A 50 6.542 0.121 -3.247 1.00 0.00 C ATOM 782 CE3 TRP A 50 4.974 0.758 -1.524 1.00 0.00 C ATOM 783 CZ2 TRP A 50 6.292 1.287 -3.968 1.00 0.00 C ATOM 784 CZ3 TRP A 50 4.728 1.914 -2.240 1.00 0.00 C ATOM 785 CH2 TRP A 50 5.384 2.170 -3.450 1.00 0.00 C ATOM 0 H TRP A 50 5.613 -3.092 1.932 1.00 0.00 H new ATOM 0 HA TRP A 50 7.946 -2.214 0.567 1.00 0.00 H new ATOM 0 HB2 TRP A 50 5.955 -3.217 -0.518 1.00 0.00 H new ATOM 0 HB3 TRP A 50 4.988 -1.838 -0.035 1.00 0.00 H new ATOM 0 HD1 TRP A 50 7.844 -2.774 -2.464 1.00 0.00 H new ATOM 0 HE1 TRP A 50 7.988 -1.000 -4.340 1.00 0.00 H new ATOM 0 HE3 TRP A 50 4.462 0.569 -0.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 6.797 1.487 -4.902 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 4.017 2.633 -1.859 1.00 0.00 H new ATOM 0 HH2 TRP A 50 5.169 3.083 -3.985 1.00 0.00 H new ATOM 796 N ARG A 51 5.946 0.077 1.869 1.00 0.00 N ATOM 797 CA ARG A 51 5.880 1.485 2.250 1.00 0.00 C ATOM 798 C ARG A 51 7.013 1.835 3.211 1.00 0.00 C ATOM 799 O ARG A 51 7.611 2.907 3.121 1.00 0.00 O ATOM 800 CB ARG A 51 4.532 1.813 2.901 1.00 0.00 C ATOM 801 CG ARG A 51 3.920 3.112 2.400 1.00 0.00 C ATOM 802 CD ARG A 51 3.761 4.128 3.521 1.00 0.00 C ATOM 803 NE ARG A 51 4.937 4.184 4.387 1.00 0.00 N ATOM 804 CZ ARG A 51 6.029 4.895 4.113 1.00 0.00 C ATOM 805 NH1 ARG A 51 6.105 5.604 2.993 1.00 0.00 N ATOM 806 NH2 ARG A 51 7.049 4.895 4.959 1.00 0.00 N ATOM 0 H ARG A 51 5.149 -0.483 2.171 1.00 0.00 H new ATOM 0 HA ARG A 51 5.985 2.080 1.343 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.837 0.995 2.711 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.664 1.875 3.981 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.549 3.532 1.615 1.00 0.00 H new ATOM 0 HG3 ARG A 51 2.947 2.907 1.953 1.00 0.00 H new ATOM 0 HD2 ARG A 51 3.580 5.114 3.092 1.00 0.00 H new ATOM 0 HD3 ARG A 51 2.885 3.874 4.117 1.00 0.00 H new ATOM 0 HE ARG A 51 4.920 3.646 5.253 1.00 0.00 H new ATOM 0 HH11 ARG A 51 5.324 5.606 2.337 1.00 0.00 H new ATOM 0 HH12 ARG A 51 6.944 6.147 2.789 1.00 0.00 H new ATOM 0 HH21 ARG A 51 6.998 4.350 5.820 1.00 0.00 H new ATOM 0 HH22 ARG A 51 7.886 5.440 4.749 1.00 0.00 H new ATOM 820 N LYS A 52 7.302 0.919 4.129 1.00 0.00 N ATOM 821 CA LYS A 52 8.362 1.120 5.111 1.00 0.00 C ATOM 822 C LYS A 52 9.727 1.058 4.441 1.00 0.00 C ATOM 823 O LYS A 52 10.673 1.719 4.869 1.00 0.00 O ATOM 824 CB LYS A 52 8.272 0.065 6.215 1.00 0.00 C ATOM 825 CG LYS A 52 6.998 0.154 7.039 1.00 0.00 C ATOM 826 CD LYS A 52 7.256 -0.177 8.500 1.00 0.00 C ATOM 827 CE LYS A 52 7.363 -1.678 8.722 1.00 0.00 C ATOM 828 NZ LYS A 52 8.548 -2.033 9.551 1.00 0.00 N ATOM 0 H LYS A 52 6.815 0.027 4.214 1.00 0.00 H new ATOM 0 HA LYS A 52 8.235 2.107 5.556 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.335 -0.926 5.765 1.00 0.00 H new ATOM 0 HB3 LYS A 52 9.131 0.170 6.877 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.582 1.158 6.960 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.253 -0.532 6.635 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.177 0.306 8.826 1.00 0.00 H new ATOM 0 HD3 LYS A 52 6.450 0.226 9.113 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.457 -2.038 9.210 1.00 0.00 H new ATOM 0 HE3 LYS A 52 7.429 -2.184 7.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 8.585 -3.064 9.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.414 -1.712 9.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 8.473 -1.571 10.480 1.00 0.00 H new ATOM 842 N SER A 53 9.813 0.270 3.377 1.00 0.00 N ATOM 843 CA SER A 53 11.052 0.130 2.629 1.00 0.00 C ATOM 844 C SER A 53 11.113 1.163 1.508 1.00 0.00 C ATOM 845 O SER A 53 12.167 1.385 0.912 1.00 0.00 O ATOM 846 CB SER A 53 11.171 -1.281 2.049 1.00 0.00 C ATOM 847 OG SER A 53 12.433 -1.476 1.435 1.00 0.00 O ATOM 0 H SER A 53 9.037 -0.282 3.013 1.00 0.00 H new ATOM 0 HA SER A 53 11.886 0.299 3.310 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.031 -2.016 2.842 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.379 -1.445 1.319 1.00 0.00 H new ATOM 0 HG SER A 53 12.826 -0.606 1.212 1.00 0.00 H new ATOM 853 N LEU A 54 9.974 1.793 1.226 1.00 0.00 N ATOM 854 CA LEU A 54 9.902 2.803 0.176 1.00 0.00 C ATOM 855 C LEU A 54 10.695 4.047 0.563 1.00 0.00 C ATOM 856 O LEU A 54 10.871 4.929 -0.304 1.00 0.00 O ATOM 857 CB LEU A 54 8.445 3.180 -0.101 1.00 0.00 C ATOM 858 CG LEU A 54 8.229 4.060 -1.334 1.00 0.00 C ATOM 859 CD1 LEU A 54 8.665 3.330 -2.597 1.00 0.00 C ATOM 860 CD2 LEU A 54 6.771 4.484 -1.434 1.00 0.00 C ATOM 861 OXT LEU A 54 11.134 4.129 1.729 1.00 0.00 O ATOM 0 H LEU A 54 9.092 1.622 1.709 1.00 0.00 H new ATOM 0 HA LEU A 54 10.339 2.381 -0.729 1.00 0.00 H new ATOM 0 HB2 LEU A 54 7.865 2.265 -0.220 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.047 3.699 0.771 1.00 0.00 H new ATOM 0 HG LEU A 54 8.842 4.956 -1.231 1.00 0.00 H new ATOM 0 HD11 LEU A 54 8.503 3.972 -3.463 1.00 0.00 H new ATOM 0 HD12 LEU A 54 9.723 3.078 -2.525 1.00 0.00 H new ATOM 0 HD13 LEU A 54 8.081 2.416 -2.709 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.634 5.109 -2.316 1.00 0.00 H new ATOM 0 HD22 LEU A 54 6.139 3.599 -1.515 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.494 5.048 -0.543 1.00 0.00 H new TER 873 LEU A 54