USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 466 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 53 GLN :FLIP amide:sc= -3.47 F(o=-9.8!,f=-5.6) USER MOD Set 1.2: A 57 ASN : amide:sc= -2.13 K(o=-5.6,f=-9.6!) USER MOD Set 2.1: A 43 GLN : amide:sc= -4.42! C(o=-15!,f=-15!) USER MOD Set 2.2: A 44 HIS : no HE2:sc= -10.6! C(o=-15!,f=-21!) USER MOD Set 3.1: A 15 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 18 GLN : amide:sc= -1.68 X(o=-1.7,f=-1.9) USER MOD Single : A 1 GLY N :NH3+ -113:sc= 0.0646 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 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 16 GLN : amide:sc= -0.0945 K(o=-0.095,f=-0.62) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.641 X(o=-0.64,f=-0.17) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot -92:sc= 1.18 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl 147:sc= -3.29! (180deg=-4.66!) USER MOD Single : A 36 GLN : amide:sc= -0.499 X(o=-0.5,f=-0.5) USER MOD Single : A 37 CYS SG : rot -73:sc= 0.438 USER MOD Single : A 39 HIS : no HD1:sc= -0.13 X(o=-0.13,f=0) USER MOD Single : A 40 THR OG1 : rot -85:sc= 1.17 USER MOD Single : A 45 ASN : amide:sc= -0.0905 K(o=-0.091,f=-0.65) USER MOD Single : A 47 ASN : amide:sc=-0.00646 X(o=-0.0065,f=-0.026) USER MOD Single : A 59 GLN : amide:sc= -0.0103 X(o=-0.01,f=-0.15) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 6:sc= 0.135 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.956 7.754 21.105 1.00 0.00 N ATOM 2 CA GLY A 1 -17.682 8.113 20.506 1.00 0.00 C ATOM 3 C GLY A 1 -17.613 9.615 20.221 1.00 0.00 C ATOM 4 O GLY A 1 -18.642 10.264 20.040 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.803 7.442 22.085 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.587 8.580 21.099 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.391 6.982 20.560 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.869 7.828 21.174 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.542 7.557 19.579 1.00 0.00 H new ATOM 8 N SER A 2 -16.390 10.123 20.191 1.00 0.00 N ATOM 9 CA SER A 2 -16.174 11.537 19.931 1.00 0.00 C ATOM 10 C SER A 2 -14.842 11.737 19.205 1.00 0.00 C ATOM 11 O SER A 2 -13.897 10.979 19.413 1.00 0.00 O ATOM 12 CB SER A 2 -16.197 12.345 21.230 1.00 0.00 C ATOM 13 OG SER A 2 -16.166 13.748 20.987 1.00 0.00 O ATOM 0 H SER A 2 -15.539 9.582 20.342 1.00 0.00 H new ATOM 0 HA SER A 2 -16.984 11.897 19.297 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.094 12.095 21.796 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.343 12.065 21.846 1.00 0.00 H new ATOM 0 HG SER A 2 -16.184 14.228 21.841 1.00 0.00 H new ATOM 19 N SER A 3 -14.811 12.763 18.367 1.00 0.00 N ATOM 20 CA SER A 3 -13.611 13.073 17.608 1.00 0.00 C ATOM 21 C SER A 3 -13.258 11.904 16.687 1.00 0.00 C ATOM 22 O SER A 3 -13.790 10.806 16.840 1.00 0.00 O ATOM 23 CB SER A 3 -12.438 13.389 18.538 1.00 0.00 C ATOM 24 OG SER A 3 -11.533 14.325 17.957 1.00 0.00 O ATOM 0 H SER A 3 -15.597 13.390 18.197 1.00 0.00 H new ATOM 0 HA SER A 3 -13.808 13.958 17.002 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.818 13.788 19.478 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.905 12.468 18.775 1.00 0.00 H new ATOM 0 HG SER A 3 -10.799 14.502 18.582 1.00 0.00 H new ATOM 30 N GLY A 4 -12.363 12.181 15.749 1.00 0.00 N ATOM 31 CA GLY A 4 -11.933 11.165 14.803 1.00 0.00 C ATOM 32 C GLY A 4 -12.036 11.677 13.365 1.00 0.00 C ATOM 33 O GLY A 4 -13.027 11.423 12.681 1.00 0.00 O ATOM 0 H GLY A 4 -11.924 13.093 15.624 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.904 10.876 15.017 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.546 10.271 14.920 1.00 0.00 H new ATOM 37 N SER A 5 -11.000 12.390 12.948 1.00 0.00 N ATOM 38 CA SER A 5 -10.961 12.940 11.604 1.00 0.00 C ATOM 39 C SER A 5 -9.612 13.616 11.354 1.00 0.00 C ATOM 40 O SER A 5 -9.013 14.173 12.272 1.00 0.00 O ATOM 41 CB SER A 5 -12.103 13.934 11.383 1.00 0.00 C ATOM 42 OG SER A 5 -12.729 13.756 10.115 1.00 0.00 O ATOM 0 H SER A 5 -10.181 12.600 13.518 1.00 0.00 H new ATOM 0 HA SER A 5 -11.086 12.121 10.895 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.845 13.815 12.173 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.718 14.951 11.457 1.00 0.00 H new ATOM 0 HG SER A 5 -13.453 14.408 10.013 1.00 0.00 H new ATOM 48 N SER A 6 -9.173 13.546 10.105 1.00 0.00 N ATOM 49 CA SER A 6 -7.906 14.144 9.723 1.00 0.00 C ATOM 50 C SER A 6 -8.097 15.033 8.492 1.00 0.00 C ATOM 51 O SER A 6 -9.076 14.886 7.762 1.00 0.00 O ATOM 52 CB SER A 6 -6.852 13.071 9.443 1.00 0.00 C ATOM 53 OG SER A 6 -6.089 12.756 10.605 1.00 0.00 O ATOM 0 H SER A 6 -9.673 13.084 9.345 1.00 0.00 H new ATOM 0 HA SER A 6 -7.552 14.755 10.554 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.342 12.169 9.075 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.184 13.416 8.653 1.00 0.00 H new ATOM 0 HG SER A 6 -5.428 12.066 10.386 1.00 0.00 H new ATOM 59 N GLY A 7 -7.147 15.936 8.301 1.00 0.00 N ATOM 60 CA GLY A 7 -7.199 16.849 7.171 1.00 0.00 C ATOM 61 C GLY A 7 -5.981 17.776 7.159 1.00 0.00 C ATOM 62 O GLY A 7 -6.098 18.964 7.455 1.00 0.00 O ATOM 0 H GLY A 7 -6.337 16.055 8.909 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.238 16.281 6.241 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.112 17.443 7.220 1.00 0.00 H new ATOM 66 N ALA A 8 -4.840 17.197 6.813 1.00 0.00 N ATOM 67 CA ALA A 8 -3.603 17.956 6.759 1.00 0.00 C ATOM 68 C ALA A 8 -2.724 17.410 5.631 1.00 0.00 C ATOM 69 O ALA A 8 -1.955 16.472 5.837 1.00 0.00 O ATOM 70 CB ALA A 8 -2.907 17.897 8.120 1.00 0.00 C ATOM 0 H ALA A 8 -4.747 16.211 6.567 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.806 19.005 6.542 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.979 18.467 8.079 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.561 18.322 8.882 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.685 16.860 8.371 1.00 0.00 H new ATOM 76 N PRO A 9 -2.872 18.036 4.433 1.00 0.00 N ATOM 77 CA PRO A 9 -2.101 17.623 3.272 1.00 0.00 C ATOM 78 C PRO A 9 -0.651 18.097 3.381 1.00 0.00 C ATOM 79 O PRO A 9 -0.230 18.993 2.650 1.00 0.00 O ATOM 80 CB PRO A 9 -2.834 18.219 2.081 1.00 0.00 C ATOM 81 CG PRO A 9 -3.714 19.323 2.643 1.00 0.00 C ATOM 82 CD PRO A 9 -3.773 19.150 4.152 1.00 0.00 C ATOM 0 HA PRO A 9 -2.030 16.539 3.177 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.131 18.615 1.348 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.433 17.463 1.573 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.309 20.302 2.387 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.714 19.270 2.213 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.455 20.056 4.667 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.787 18.933 4.486 1.00 0.00 H new ATOM 90 N GLU A 10 0.075 17.475 4.298 1.00 0.00 N ATOM 91 CA GLU A 10 1.470 17.822 4.511 1.00 0.00 C ATOM 92 C GLU A 10 2.354 17.131 3.471 1.00 0.00 C ATOM 93 O GLU A 10 2.336 15.907 3.351 1.00 0.00 O ATOM 94 CB GLU A 10 1.912 17.466 5.932 1.00 0.00 C ATOM 95 CG GLU A 10 1.530 16.026 6.280 1.00 0.00 C ATOM 96 CD GLU A 10 2.528 15.416 7.267 1.00 0.00 C ATOM 97 OE1 GLU A 10 2.379 15.703 8.474 1.00 0.00 O ATOM 98 OE2 GLU A 10 3.417 14.678 6.791 1.00 0.00 O ATOM 0 H GLU A 10 -0.277 16.732 4.902 1.00 0.00 H new ATOM 0 HA GLU A 10 1.579 18.900 4.392 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.991 17.592 6.024 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.450 18.151 6.643 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.529 16.006 6.711 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.498 15.425 5.371 1.00 0.00 H new ATOM 105 N GLU A 11 3.106 17.945 2.746 1.00 0.00 N ATOM 106 CA GLU A 11 3.995 17.427 1.720 1.00 0.00 C ATOM 107 C GLU A 11 5.335 17.018 2.336 1.00 0.00 C ATOM 108 O GLU A 11 6.336 17.713 2.171 1.00 0.00 O ATOM 109 CB GLU A 11 4.196 18.451 0.601 1.00 0.00 C ATOM 110 CG GLU A 11 4.174 17.774 -0.771 1.00 0.00 C ATOM 111 CD GLU A 11 4.108 18.813 -1.893 1.00 0.00 C ATOM 112 OE1 GLU A 11 3.422 19.836 -1.680 1.00 0.00 O ATOM 113 OE2 GLU A 11 4.745 18.559 -2.939 1.00 0.00 O ATOM 0 H GLU A 11 3.118 18.960 2.848 1.00 0.00 H new ATOM 0 HA GLU A 11 3.534 16.543 1.280 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.413 19.207 0.650 1.00 0.00 H new ATOM 0 HB3 GLU A 11 5.146 18.967 0.741 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.066 17.159 -0.892 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.315 17.106 -0.838 1.00 0.00 H new ATOM 120 N ARG A 12 5.310 15.891 3.033 1.00 0.00 N ATOM 121 CA ARG A 12 6.510 15.382 3.674 1.00 0.00 C ATOM 122 C ARG A 12 6.526 13.852 3.631 1.00 0.00 C ATOM 123 O ARG A 12 5.481 13.213 3.743 1.00 0.00 O ATOM 124 CB ARG A 12 6.595 15.844 5.130 1.00 0.00 C ATOM 125 CG ARG A 12 7.161 17.263 5.222 1.00 0.00 C ATOM 126 CD ARG A 12 8.662 17.236 5.520 1.00 0.00 C ATOM 127 NE ARG A 12 9.421 16.994 4.273 1.00 0.00 N ATOM 128 CZ ARG A 12 10.755 16.882 4.215 1.00 0.00 C ATOM 129 NH1 ARG A 12 11.485 16.989 5.334 1.00 0.00 N ATOM 130 NH2 ARG A 12 11.359 16.663 3.039 1.00 0.00 N ATOM 0 H ARG A 12 4.478 15.317 3.168 1.00 0.00 H new ATOM 0 HA ARG A 12 7.369 15.774 3.129 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.604 15.814 5.584 1.00 0.00 H new ATOM 0 HB3 ARG A 12 7.226 15.159 5.696 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.982 17.791 4.286 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.641 17.816 6.004 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.970 18.182 5.965 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.883 16.455 6.247 1.00 0.00 H new ATOM 0 HE ARG A 12 8.896 16.907 3.403 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.025 17.156 6.229 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.501 16.904 5.291 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.803 16.582 2.188 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.374 16.578 2.995 1.00 0.00 H new ATOM 144 N ASP A 13 7.724 13.309 3.467 1.00 0.00 N ATOM 145 CA ASP A 13 7.890 11.867 3.408 1.00 0.00 C ATOM 146 C ASP A 13 7.056 11.216 4.513 1.00 0.00 C ATOM 147 O ASP A 13 6.644 11.884 5.460 1.00 0.00 O ATOM 148 CB ASP A 13 9.352 11.472 3.623 1.00 0.00 C ATOM 149 CG ASP A 13 10.104 11.062 2.355 1.00 0.00 C ATOM 150 OD1 ASP A 13 9.833 11.687 1.307 1.00 0.00 O ATOM 151 OD2 ASP A 13 10.934 10.133 2.463 1.00 0.00 O ATOM 0 H ASP A 13 8.589 13.842 3.373 1.00 0.00 H new ATOM 0 HA ASP A 13 7.567 11.530 2.423 1.00 0.00 H new ATOM 0 HB2 ASP A 13 9.875 12.310 4.083 1.00 0.00 H new ATOM 0 HB3 ASP A 13 9.389 10.645 4.333 1.00 0.00 H new ATOM 156 N LEU A 14 6.833 9.919 4.356 1.00 0.00 N ATOM 157 CA LEU A 14 6.056 9.170 5.329 1.00 0.00 C ATOM 158 C LEU A 14 6.895 8.959 6.591 1.00 0.00 C ATOM 159 O LEU A 14 8.069 9.323 6.629 1.00 0.00 O ATOM 160 CB LEU A 14 5.536 7.870 4.712 1.00 0.00 C ATOM 161 CG LEU A 14 4.506 8.025 3.591 1.00 0.00 C ATOM 162 CD1 LEU A 14 4.554 6.833 2.634 1.00 0.00 C ATOM 163 CD2 LEU A 14 3.103 8.245 4.162 1.00 0.00 C ATOM 0 H LEU A 14 7.177 9.368 3.570 1.00 0.00 H new ATOM 0 HA LEU A 14 5.170 9.733 5.625 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.386 7.310 4.322 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.093 7.267 5.504 1.00 0.00 H new ATOM 0 HG LEU A 14 4.762 8.913 3.013 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.812 6.968 1.847 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.547 6.763 2.189 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.337 5.917 3.183 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.390 8.352 3.344 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.823 7.391 4.778 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.096 9.149 4.771 1.00 0.00 H new ATOM 175 N THR A 15 6.259 8.373 7.595 1.00 0.00 N ATOM 176 CA THR A 15 6.931 8.109 8.855 1.00 0.00 C ATOM 177 C THR A 15 7.443 6.668 8.896 1.00 0.00 C ATOM 178 O THR A 15 6.872 5.785 8.258 1.00 0.00 O ATOM 179 CB THR A 15 5.958 8.441 9.988 1.00 0.00 C ATOM 180 OG1 THR A 15 5.072 7.325 10.022 1.00 0.00 O ATOM 181 CG2 THR A 15 5.052 9.627 9.654 1.00 0.00 C ATOM 0 H THR A 15 5.285 8.074 7.561 1.00 0.00 H new ATOM 0 HA THR A 15 7.814 8.737 8.971 1.00 0.00 H new ATOM 0 HB THR A 15 6.520 8.659 10.896 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.408 7.456 10.731 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.382 9.820 10.491 1.00 0.00 H new ATOM 0 HG22 THR A 15 5.663 10.510 9.467 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.465 9.397 8.765 1.00 0.00 H new ATOM 189 N GLN A 16 8.514 6.475 9.652 1.00 0.00 N ATOM 190 CA GLN A 16 9.109 5.156 9.784 1.00 0.00 C ATOM 191 C GLN A 16 8.017 4.089 9.880 1.00 0.00 C ATOM 192 O GLN A 16 7.933 3.204 9.030 1.00 0.00 O ATOM 193 CB GLN A 16 10.044 5.095 10.993 1.00 0.00 C ATOM 194 CG GLN A 16 11.475 4.764 10.564 1.00 0.00 C ATOM 195 CD GLN A 16 11.764 3.270 10.726 1.00 0.00 C ATOM 196 OE1 GLN A 16 11.425 2.650 11.721 1.00 0.00 O ATOM 197 NE2 GLN A 16 12.408 2.729 9.696 1.00 0.00 N ATOM 0 H GLN A 16 8.985 7.210 10.179 1.00 0.00 H new ATOM 0 HA GLN A 16 9.707 4.957 8.894 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.030 6.051 11.517 1.00 0.00 H new ATOM 0 HB3 GLN A 16 9.688 4.341 11.695 1.00 0.00 H new ATOM 0 HG2 GLN A 16 11.624 5.056 9.524 1.00 0.00 H new ATOM 0 HG3 GLN A 16 12.180 5.341 11.161 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.662 3.305 8.894 1.00 0.00 H new ATOM 0 HE22 GLN A 16 12.648 1.738 9.708 1.00 0.00 H new ATOM 206 N GLU A 17 7.209 4.207 10.923 1.00 0.00 N ATOM 207 CA GLU A 17 6.126 3.262 11.141 1.00 0.00 C ATOM 208 C GLU A 17 5.392 2.984 9.828 1.00 0.00 C ATOM 209 O GLU A 17 5.416 1.861 9.326 1.00 0.00 O ATOM 210 CB GLU A 17 5.160 3.774 12.212 1.00 0.00 C ATOM 211 CG GLU A 17 4.985 2.744 13.330 1.00 0.00 C ATOM 212 CD GLU A 17 5.761 3.157 14.582 1.00 0.00 C ATOM 213 OE1 GLU A 17 7.002 3.010 14.555 1.00 0.00 O ATOM 214 OE2 GLU A 17 5.095 3.611 15.538 1.00 0.00 O ATOM 0 H GLU A 17 7.282 4.942 11.626 1.00 0.00 H new ATOM 0 HA GLU A 17 6.553 2.326 11.501 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.536 4.708 12.629 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.193 3.993 11.760 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.927 2.640 13.571 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.331 1.769 12.988 1.00 0.00 H new ATOM 221 N GLN A 18 4.758 4.025 9.310 1.00 0.00 N ATOM 222 CA GLN A 18 4.018 3.906 8.065 1.00 0.00 C ATOM 223 C GLN A 18 4.872 3.207 7.005 1.00 0.00 C ATOM 224 O GLN A 18 4.504 2.143 6.510 1.00 0.00 O ATOM 225 CB GLN A 18 3.548 5.277 7.573 1.00 0.00 C ATOM 226 CG GLN A 18 2.384 5.794 8.422 1.00 0.00 C ATOM 227 CD GLN A 18 1.806 7.081 7.832 1.00 0.00 C ATOM 228 OE1 GLN A 18 2.458 8.110 7.760 1.00 0.00 O ATOM 229 NE2 GLN A 18 0.547 6.968 7.417 1.00 0.00 N ATOM 0 H GLN A 18 4.741 4.955 9.729 1.00 0.00 H new ATOM 0 HA GLN A 18 3.132 3.299 8.249 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.375 5.985 7.614 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.239 5.207 6.530 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.605 5.034 8.479 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.725 5.978 9.441 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.059 6.077 7.506 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.070 7.772 7.009 1.00 0.00 H new ATOM 238 N THR A 19 5.995 3.834 6.688 1.00 0.00 N ATOM 239 CA THR A 19 6.904 3.286 5.695 1.00 0.00 C ATOM 240 C THR A 19 7.042 1.773 5.877 1.00 0.00 C ATOM 241 O THR A 19 6.714 1.003 4.975 1.00 0.00 O ATOM 242 CB THR A 19 8.233 4.035 5.807 1.00 0.00 C ATOM 243 OG1 THR A 19 7.953 5.322 5.263 1.00 0.00 O ATOM 244 CG2 THR A 19 9.307 3.464 4.878 1.00 0.00 C ATOM 0 H THR A 19 6.296 4.717 7.101 1.00 0.00 H new ATOM 0 HA THR A 19 6.519 3.427 4.685 1.00 0.00 H new ATOM 0 HB THR A 19 8.586 3.996 6.838 1.00 0.00 H new ATOM 0 HG1 THR A 19 8.761 5.875 5.298 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.230 4.032 4.997 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.488 2.419 5.130 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.969 3.534 3.844 1.00 0.00 H new ATOM 252 N GLU A 20 7.528 1.392 7.049 1.00 0.00 N ATOM 253 CA GLU A 20 7.713 -0.015 7.361 1.00 0.00 C ATOM 254 C GLU A 20 6.495 -0.824 6.909 1.00 0.00 C ATOM 255 O GLU A 20 6.613 -1.712 6.066 1.00 0.00 O ATOM 256 CB GLU A 20 7.981 -0.216 8.854 1.00 0.00 C ATOM 257 CG GLU A 20 9.250 -1.040 9.078 1.00 0.00 C ATOM 258 CD GLU A 20 9.552 -1.189 10.570 1.00 0.00 C ATOM 259 OE1 GLU A 20 8.836 -1.984 11.217 1.00 0.00 O ATOM 260 OE2 GLU A 20 10.491 -0.504 11.031 1.00 0.00 O ATOM 0 H GLU A 20 7.799 2.033 7.794 1.00 0.00 H new ATOM 0 HA GLU A 20 8.586 -0.375 6.817 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.082 0.753 9.343 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.131 -0.719 9.315 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.132 -2.025 8.627 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.092 -0.560 8.579 1.00 0.00 H new ATOM 267 N LYS A 21 5.353 -0.488 7.490 1.00 0.00 N ATOM 268 CA LYS A 21 4.115 -1.172 7.158 1.00 0.00 C ATOM 269 C LYS A 21 4.064 -1.421 5.649 1.00 0.00 C ATOM 270 O LYS A 21 3.931 -2.561 5.208 1.00 0.00 O ATOM 271 CB LYS A 21 2.912 -0.393 7.694 1.00 0.00 C ATOM 272 CG LYS A 21 2.279 -1.113 8.886 1.00 0.00 C ATOM 273 CD LYS A 21 0.821 -0.689 9.072 1.00 0.00 C ATOM 274 CE LYS A 21 0.073 -1.677 9.969 1.00 0.00 C ATOM 275 NZ LYS A 21 0.580 -1.603 11.358 1.00 0.00 N ATOM 0 H LYS A 21 5.259 0.249 8.189 1.00 0.00 H new ATOM 0 HA LYS A 21 4.076 -2.147 7.644 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.226 0.607 7.994 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.172 -0.271 6.903 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.331 -2.191 8.734 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.844 -0.891 9.791 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.782 0.308 9.511 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.329 -0.629 8.101 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.994 -1.456 9.953 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.194 -2.690 9.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.061 -2.280 11.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.593 -1.836 11.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.442 -0.641 11.727 1.00 0.00 H new ATOM 289 N LEU A 22 4.172 -0.334 4.898 1.00 0.00 N ATOM 290 CA LEU A 22 4.140 -0.420 3.448 1.00 0.00 C ATOM 291 C LEU A 22 5.005 -1.596 2.992 1.00 0.00 C ATOM 292 O LEU A 22 4.525 -2.494 2.301 1.00 0.00 O ATOM 293 CB LEU A 22 4.541 0.918 2.823 1.00 0.00 C ATOM 294 CG LEU A 22 3.456 1.633 2.016 1.00 0.00 C ATOM 295 CD1 LEU A 22 4.016 2.882 1.332 1.00 0.00 C ATOM 296 CD2 LEU A 22 2.796 0.680 1.018 1.00 0.00 C ATOM 0 H LEU A 22 4.282 0.611 5.267 1.00 0.00 H new ATOM 0 HA LEU A 22 3.126 -0.617 3.100 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.872 1.584 3.620 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.399 0.750 2.172 1.00 0.00 H new ATOM 0 HG LEU A 22 2.679 1.964 2.706 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.225 3.372 0.765 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.400 3.569 2.086 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.823 2.596 0.657 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.029 1.214 0.458 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.548 0.297 0.328 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.340 -0.151 1.556 1.00 0.00 H new ATOM 308 N LEU A 23 6.266 -1.554 3.397 1.00 0.00 N ATOM 309 CA LEU A 23 7.203 -2.605 3.038 1.00 0.00 C ATOM 310 C LEU A 23 6.517 -3.965 3.183 1.00 0.00 C ATOM 311 O LEU A 23 6.378 -4.701 2.208 1.00 0.00 O ATOM 312 CB LEU A 23 8.491 -2.476 3.854 1.00 0.00 C ATOM 313 CG LEU A 23 8.996 -1.051 4.089 1.00 0.00 C ATOM 314 CD1 LEU A 23 10.420 -1.059 4.648 1.00 0.00 C ATOM 315 CD2 LEU A 23 8.886 -0.212 2.814 1.00 0.00 C ATOM 0 H LEU A 23 6.661 -0.808 3.970 1.00 0.00 H new ATOM 0 HA LEU A 23 7.503 -2.508 1.995 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.332 -2.949 4.823 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.276 -3.040 3.349 1.00 0.00 H new ATOM 0 HG LEU A 23 8.358 -0.583 4.839 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.755 -0.034 4.806 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.436 -1.596 5.597 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.086 -1.553 3.940 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.252 0.796 3.009 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.484 -0.669 2.025 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.844 -0.165 2.498 1.00 0.00 H new ATOM 327 N GLN A 24 6.106 -4.257 4.408 1.00 0.00 N ATOM 328 CA GLN A 24 5.438 -5.515 4.694 1.00 0.00 C ATOM 329 C GLN A 24 4.365 -5.797 3.640 1.00 0.00 C ATOM 330 O GLN A 24 4.451 -6.784 2.910 1.00 0.00 O ATOM 331 CB GLN A 24 4.836 -5.510 6.100 1.00 0.00 C ATOM 332 CG GLN A 24 5.561 -6.504 7.010 1.00 0.00 C ATOM 333 CD GLN A 24 4.728 -7.773 7.209 1.00 0.00 C ATOM 334 OE1 GLN A 24 3.936 -7.888 8.130 1.00 0.00 O ATOM 335 NE2 GLN A 24 4.950 -8.714 6.297 1.00 0.00 N ATOM 0 H GLN A 24 6.223 -3.643 5.214 1.00 0.00 H new ATOM 0 HA GLN A 24 6.179 -6.314 4.655 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.902 -4.508 6.524 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.778 -5.765 6.047 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.527 -6.763 6.576 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.760 -6.040 7.976 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.627 -8.552 5.552 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.443 -9.598 6.342 1.00 0.00 H new ATOM 344 N PHE A 25 3.380 -4.913 3.593 1.00 0.00 N ATOM 345 CA PHE A 25 2.292 -5.055 2.640 1.00 0.00 C ATOM 346 C PHE A 25 2.828 -5.240 1.219 1.00 0.00 C ATOM 347 O PHE A 25 2.341 -6.088 0.474 1.00 0.00 O ATOM 348 CB PHE A 25 1.474 -3.764 2.700 1.00 0.00 C ATOM 349 CG PHE A 25 0.249 -3.760 1.783 1.00 0.00 C ATOM 350 CD1 PHE A 25 -0.919 -4.312 2.207 1.00 0.00 C ATOM 351 CD2 PHE A 25 0.328 -3.203 0.545 1.00 0.00 C ATOM 352 CE1 PHE A 25 -2.056 -4.309 1.356 1.00 0.00 C ATOM 353 CE2 PHE A 25 -0.808 -3.200 -0.306 1.00 0.00 C ATOM 354 CZ PHE A 25 -1.976 -3.752 0.117 1.00 0.00 C ATOM 0 H PHE A 25 3.312 -4.096 4.199 1.00 0.00 H new ATOM 0 HA PHE A 25 1.691 -5.930 2.889 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.147 -3.601 3.727 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.117 -2.926 2.433 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.982 -4.753 3.191 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.255 -2.763 0.209 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.984 -4.749 1.692 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.744 -2.759 -1.290 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.841 -3.748 -0.530 1.00 0.00 H new ATOM 364 N GLN A 26 3.823 -4.431 0.887 1.00 0.00 N ATOM 365 CA GLN A 26 4.431 -4.495 -0.432 1.00 0.00 C ATOM 366 C GLN A 26 5.010 -5.889 -0.682 1.00 0.00 C ATOM 367 O GLN A 26 4.891 -6.425 -1.783 1.00 0.00 O ATOM 368 CB GLN A 26 5.505 -3.418 -0.593 1.00 0.00 C ATOM 369 CG GLN A 26 6.496 -3.792 -1.697 1.00 0.00 C ATOM 370 CD GLN A 26 7.242 -2.557 -2.206 1.00 0.00 C ATOM 371 OE1 GLN A 26 8.203 -2.093 -1.614 1.00 0.00 O ATOM 372 NE2 GLN A 26 6.749 -2.053 -3.333 1.00 0.00 N ATOM 0 H GLN A 26 4.224 -3.728 1.508 1.00 0.00 H new ATOM 0 HA GLN A 26 3.658 -4.305 -1.177 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.035 -2.463 -0.829 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.037 -3.287 0.349 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.211 -4.522 -1.317 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.965 -4.266 -2.522 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.942 -2.491 -3.777 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.178 -1.229 -3.754 1.00 0.00 H new ATOM 381 N ASP A 27 5.624 -6.435 0.357 1.00 0.00 N ATOM 382 CA ASP A 27 6.222 -7.756 0.263 1.00 0.00 C ATOM 383 C ASP A 27 5.114 -8.809 0.187 1.00 0.00 C ATOM 384 O ASP A 27 5.209 -9.761 -0.585 1.00 0.00 O ATOM 385 CB ASP A 27 7.081 -8.061 1.492 1.00 0.00 C ATOM 386 CG ASP A 27 8.331 -8.898 1.216 1.00 0.00 C ATOM 387 OD1 ASP A 27 8.981 -8.624 0.183 1.00 0.00 O ATOM 388 OD2 ASP A 27 8.610 -9.792 2.043 1.00 0.00 O ATOM 0 H ASP A 27 5.720 -5.987 1.268 1.00 0.00 H new ATOM 0 HA ASP A 27 6.848 -7.780 -0.629 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.386 -7.118 1.946 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.467 -8.584 2.225 1.00 0.00 H new ATOM 393 N LEU A 28 4.089 -8.601 1.000 1.00 0.00 N ATOM 394 CA LEU A 28 2.964 -9.520 1.036 1.00 0.00 C ATOM 395 C LEU A 28 2.281 -9.536 -0.333 1.00 0.00 C ATOM 396 O LEU A 28 2.271 -10.560 -1.015 1.00 0.00 O ATOM 397 CB LEU A 28 2.022 -9.170 2.189 1.00 0.00 C ATOM 398 CG LEU A 28 2.574 -9.397 3.598 1.00 0.00 C ATOM 399 CD1 LEU A 28 2.221 -8.228 4.520 1.00 0.00 C ATOM 400 CD2 LEU A 28 2.098 -10.736 4.164 1.00 0.00 C ATOM 0 H LEU A 28 4.014 -7.810 1.639 1.00 0.00 H new ATOM 0 HA LEU A 28 3.308 -10.535 1.234 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.739 -8.121 2.096 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.110 -9.757 2.078 1.00 0.00 H new ATOM 0 HG LEU A 28 3.661 -9.442 3.536 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.625 -8.415 5.515 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.649 -7.308 4.121 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.137 -8.127 4.581 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.505 -10.873 5.166 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.009 -10.745 4.210 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.441 -11.546 3.520 1.00 0.00 H new ATOM 412 N THR A 29 1.725 -8.389 -0.695 1.00 0.00 N ATOM 413 CA THR A 29 1.041 -8.257 -1.970 1.00 0.00 C ATOM 414 C THR A 29 1.993 -8.586 -3.122 1.00 0.00 C ATOM 415 O THR A 29 1.885 -9.645 -3.738 1.00 0.00 O ATOM 416 CB THR A 29 0.455 -6.846 -2.050 1.00 0.00 C ATOM 417 OG1 THR A 29 1.571 -5.993 -1.810 1.00 0.00 O ATOM 418 CG2 THR A 29 -0.500 -6.543 -0.894 1.00 0.00 C ATOM 0 H THR A 29 1.734 -7.542 -0.127 1.00 0.00 H new ATOM 0 HA THR A 29 0.220 -8.970 -2.054 1.00 0.00 H new ATOM 0 HB THR A 29 -0.071 -6.724 -2.997 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.627 -5.789 -0.853 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.888 -5.530 -0.998 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.328 -7.252 -0.911 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.034 -6.631 0.052 1.00 0.00 H new ATOM 426 N GLY A 30 2.903 -7.659 -3.378 1.00 0.00 N ATOM 427 CA GLY A 30 3.873 -7.836 -4.445 1.00 0.00 C ATOM 428 C GLY A 30 3.692 -6.776 -5.533 1.00 0.00 C ATOM 429 O GLY A 30 4.232 -6.909 -6.631 1.00 0.00 O ATOM 0 H GLY A 30 2.989 -6.782 -2.865 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.882 -7.775 -4.037 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.764 -8.830 -4.879 1.00 0.00 H new ATOM 433 N ILE A 31 2.931 -5.747 -5.191 1.00 0.00 N ATOM 434 CA ILE A 31 2.671 -4.665 -6.125 1.00 0.00 C ATOM 435 C ILE A 31 3.970 -3.898 -6.384 1.00 0.00 C ATOM 436 O ILE A 31 4.888 -3.932 -5.566 1.00 0.00 O ATOM 437 CB ILE A 31 1.527 -3.784 -5.620 1.00 0.00 C ATOM 438 CG1 ILE A 31 0.180 -4.494 -5.773 1.00 0.00 C ATOM 439 CG2 ILE A 31 1.537 -2.420 -6.314 1.00 0.00 C ATOM 440 CD1 ILE A 31 -0.778 -4.099 -4.647 1.00 0.00 C ATOM 0 H ILE A 31 2.486 -5.640 -4.280 1.00 0.00 H new ATOM 0 HA ILE A 31 2.337 -5.061 -7.084 1.00 0.00 H new ATOM 0 HB ILE A 31 1.679 -3.605 -4.556 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.262 -4.241 -6.737 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.331 -5.574 -5.765 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.714 -1.814 -5.937 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.482 -1.916 -6.111 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.423 -2.558 -7.389 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.728 -4.617 -4.779 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.344 -4.376 -3.686 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.945 -3.022 -4.673 1.00 0.00 H new ATOM 452 N GLU A 32 4.005 -3.225 -7.524 1.00 0.00 N ATOM 453 CA GLU A 32 5.176 -2.451 -7.900 1.00 0.00 C ATOM 454 C GLU A 32 4.949 -0.967 -7.603 1.00 0.00 C ATOM 455 O GLU A 32 5.796 -0.315 -6.994 1.00 0.00 O ATOM 456 CB GLU A 32 5.526 -2.668 -9.374 1.00 0.00 C ATOM 457 CG GLU A 32 6.560 -3.784 -9.533 1.00 0.00 C ATOM 458 CD GLU A 32 6.042 -4.883 -10.462 1.00 0.00 C ATOM 459 OE1 GLU A 32 5.896 -4.585 -11.667 1.00 0.00 O ATOM 460 OE2 GLU A 32 5.804 -5.996 -9.947 1.00 0.00 O ATOM 0 H GLU A 32 3.242 -3.199 -8.200 1.00 0.00 H new ATOM 0 HA GLU A 32 6.022 -2.795 -7.305 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.624 -2.920 -9.932 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.916 -1.743 -9.799 1.00 0.00 H new ATOM 0 HG2 GLU A 32 7.487 -3.372 -9.933 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.795 -4.209 -8.557 1.00 0.00 H new ATOM 467 N SER A 33 3.801 -0.476 -8.048 1.00 0.00 N ATOM 468 CA SER A 33 3.452 0.919 -7.837 1.00 0.00 C ATOM 469 C SER A 33 3.105 1.155 -6.366 1.00 0.00 C ATOM 470 O SER A 33 2.018 0.795 -5.916 1.00 0.00 O ATOM 471 CB SER A 33 2.283 1.335 -8.732 1.00 0.00 C ATOM 472 OG SER A 33 2.689 1.531 -10.084 1.00 0.00 O ATOM 0 H SER A 33 3.101 -1.019 -8.553 1.00 0.00 H new ATOM 0 HA SER A 33 4.314 1.531 -8.103 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.507 0.570 -8.694 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.843 2.255 -8.349 1.00 0.00 H new ATOM 0 HG SER A 33 1.914 1.794 -10.623 1.00 0.00 H new ATOM 478 N MET A 34 4.048 1.759 -5.658 1.00 0.00 N ATOM 479 CA MET A 34 3.855 2.047 -4.247 1.00 0.00 C ATOM 480 C MET A 34 2.483 2.677 -3.999 1.00 0.00 C ATOM 481 O MET A 34 1.776 2.289 -3.070 1.00 0.00 O ATOM 482 CB MET A 34 4.949 3.002 -3.767 1.00 0.00 C ATOM 483 CG MET A 34 5.215 2.823 -2.271 1.00 0.00 C ATOM 484 SD MET A 34 6.673 1.822 -2.025 1.00 0.00 S ATOM 485 CE MET A 34 6.150 0.853 -0.620 1.00 0.00 C ATOM 0 H MET A 34 4.948 2.057 -6.035 1.00 0.00 H new ATOM 0 HA MET A 34 3.909 1.110 -3.693 1.00 0.00 H new ATOM 0 HB2 MET A 34 5.866 2.821 -4.327 1.00 0.00 H new ATOM 0 HB3 MET A 34 4.651 4.031 -3.967 1.00 0.00 H new ATOM 0 HG2 MET A 34 5.348 3.796 -1.798 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.356 2.352 -1.794 1.00 0.00 H new ATOM 0 HE1 MET A 34 6.594 -0.141 -0.678 1.00 0.00 H new ATOM 0 HE2 MET A 34 6.472 1.342 0.299 1.00 0.00 H new ATOM 0 HE3 MET A 34 5.064 0.766 -0.623 1.00 0.00 H new ATOM 495 N ASP A 35 2.147 3.640 -4.846 1.00 0.00 N ATOM 496 CA ASP A 35 0.872 4.327 -4.730 1.00 0.00 C ATOM 497 C ASP A 35 -0.239 3.299 -4.508 1.00 0.00 C ATOM 498 O ASP A 35 -0.938 3.344 -3.497 1.00 0.00 O ATOM 499 CB ASP A 35 0.548 5.105 -6.007 1.00 0.00 C ATOM 500 CG ASP A 35 0.549 6.627 -5.854 1.00 0.00 C ATOM 501 OD1 ASP A 35 -0.035 7.098 -4.854 1.00 0.00 O ATOM 502 OD2 ASP A 35 1.134 7.286 -6.741 1.00 0.00 O ATOM 0 H ASP A 35 2.736 3.960 -5.615 1.00 0.00 H new ATOM 0 HA ASP A 35 0.938 5.020 -3.892 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.272 4.832 -6.775 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -0.432 4.792 -6.367 1.00 0.00 H new ATOM 507 N GLN A 36 -0.366 2.396 -5.469 1.00 0.00 N ATOM 508 CA GLN A 36 -1.380 1.358 -5.392 1.00 0.00 C ATOM 509 C GLN A 36 -1.432 0.772 -3.979 1.00 0.00 C ATOM 510 O GLN A 36 -2.513 0.549 -3.436 1.00 0.00 O ATOM 511 CB GLN A 36 -1.126 0.264 -6.430 1.00 0.00 C ATOM 512 CG GLN A 36 -1.851 0.573 -7.741 1.00 0.00 C ATOM 513 CD GLN A 36 -3.349 0.775 -7.505 1.00 0.00 C ATOM 514 OE1 GLN A 36 -3.908 1.828 -7.763 1.00 0.00 O ATOM 515 NE2 GLN A 36 -3.965 -0.290 -7.000 1.00 0.00 N ATOM 0 H GLN A 36 0.217 2.362 -6.305 1.00 0.00 H new ATOM 0 HA GLN A 36 -2.348 1.806 -5.615 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -0.055 0.175 -6.615 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.464 -0.697 -6.041 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -1.426 1.469 -8.193 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.697 -0.243 -8.447 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -3.437 -1.141 -6.807 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -4.966 -0.256 -6.805 1.00 0.00 H new ATOM 524 N CYS A 37 -0.251 0.539 -3.426 1.00 0.00 N ATOM 525 CA CYS A 37 -0.149 -0.017 -2.087 1.00 0.00 C ATOM 526 C CYS A 37 -0.684 1.017 -1.095 1.00 0.00 C ATOM 527 O CYS A 37 -1.781 0.859 -0.560 1.00 0.00 O ATOM 528 CB CYS A 37 1.285 -0.436 -1.757 1.00 0.00 C ATOM 529 SG CYS A 37 1.576 -2.158 -2.304 1.00 0.00 S ATOM 0 H CYS A 37 0.643 0.725 -3.880 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.748 -0.925 -2.021 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.991 0.234 -2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.459 -0.352 -0.684 1.00 0.00 H new ATOM 0 HG CYS A 37 0.962 -2.977 -1.503 1.00 0.00 H new ATOM 535 N ARG A 38 0.114 2.052 -0.880 1.00 0.00 N ATOM 536 CA ARG A 38 -0.266 3.112 0.039 1.00 0.00 C ATOM 537 C ARG A 38 -1.754 3.436 -0.111 1.00 0.00 C ATOM 538 O ARG A 38 -2.414 3.804 0.860 1.00 0.00 O ATOM 539 CB ARG A 38 0.552 4.380 -0.214 1.00 0.00 C ATOM 540 CG ARG A 38 0.372 5.385 0.925 1.00 0.00 C ATOM 541 CD ARG A 38 0.202 6.805 0.381 1.00 0.00 C ATOM 542 NE ARG A 38 1.197 7.708 1.002 1.00 0.00 N ATOM 543 CZ ARG A 38 1.078 9.042 1.045 1.00 0.00 C ATOM 544 NH1 ARG A 38 0.006 9.636 0.504 1.00 0.00 N ATOM 545 NH2 ARG A 38 2.031 9.781 1.629 1.00 0.00 N ATOM 0 H ARG A 38 1.022 2.180 -1.326 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.067 2.760 1.051 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.607 4.123 -0.314 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.244 4.834 -1.156 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.500 5.113 1.520 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.236 5.347 1.588 1.00 0.00 H new ATOM 0 HD2 ARG A 38 0.325 6.805 -0.702 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.806 7.164 0.588 1.00 0.00 H new ATOM 0 HE ARG A 38 2.025 7.288 1.424 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.719 9.073 0.060 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -0.085 10.651 0.536 1.00 0.00 H new ATOM 0 HH21 ARG A 38 2.847 9.328 2.041 1.00 0.00 H new ATOM 0 HH22 ARG A 38 1.941 10.796 1.662 1.00 0.00 H new ATOM 559 N HIS A 39 -2.239 3.288 -1.335 1.00 0.00 N ATOM 560 CA HIS A 39 -3.637 3.560 -1.625 1.00 0.00 C ATOM 561 C HIS A 39 -4.520 2.565 -0.870 1.00 0.00 C ATOM 562 O HIS A 39 -5.348 2.961 -0.050 1.00 0.00 O ATOM 563 CB HIS A 39 -3.891 3.552 -3.133 1.00 0.00 C ATOM 564 CG HIS A 39 -5.142 4.288 -3.549 1.00 0.00 C ATOM 565 ND1 HIS A 39 -5.554 4.381 -4.867 1.00 0.00 N ATOM 566 CD2 HIS A 39 -6.067 4.964 -2.808 1.00 0.00 C ATOM 567 CE1 HIS A 39 -6.677 5.083 -4.906 1.00 0.00 C ATOM 568 NE2 HIS A 39 -6.993 5.444 -3.629 1.00 0.00 N ATOM 0 H HIS A 39 -1.689 2.983 -2.138 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.896 4.560 -1.277 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.034 3.999 -3.638 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.959 2.519 -3.474 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -6.049 5.088 -1.735 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -7.243 5.327 -5.793 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -7.807 5.992 -3.351 1.00 0.00 H new ATOM 576 N THR A 40 -4.314 1.292 -1.172 1.00 0.00 N ATOM 577 CA THR A 40 -5.082 0.237 -0.532 1.00 0.00 C ATOM 578 C THR A 40 -4.943 0.324 0.989 1.00 0.00 C ATOM 579 O THR A 40 -5.748 -0.247 1.723 1.00 0.00 O ATOM 580 CB THR A 40 -4.618 -1.102 -1.110 1.00 0.00 C ATOM 581 OG1 THR A 40 -5.513 -1.342 -2.193 1.00 0.00 O ATOM 582 CG2 THR A 40 -4.869 -2.270 -0.154 1.00 0.00 C ATOM 0 H THR A 40 -3.626 0.967 -1.851 1.00 0.00 H new ATOM 0 HA THR A 40 -6.148 0.343 -0.736 1.00 0.00 H new ATOM 0 HB THR A 40 -3.555 -1.047 -1.345 1.00 0.00 H new ATOM 0 HG1 THR A 40 -6.327 -1.771 -1.856 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.522 -3.196 -0.612 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.328 -2.101 0.777 1.00 0.00 H new ATOM 0 HG23 THR A 40 -5.936 -2.346 0.055 1.00 0.00 H new ATOM 590 N LEU A 41 -3.915 1.042 1.417 1.00 0.00 N ATOM 591 CA LEU A 41 -3.659 1.210 2.837 1.00 0.00 C ATOM 592 C LEU A 41 -4.375 2.468 3.334 1.00 0.00 C ATOM 593 O LEU A 41 -5.304 2.383 4.135 1.00 0.00 O ATOM 594 CB LEU A 41 -2.155 1.208 3.115 1.00 0.00 C ATOM 595 CG LEU A 41 -1.515 -0.164 3.333 1.00 0.00 C ATOM 596 CD1 LEU A 41 -0.015 -0.124 3.033 1.00 0.00 C ATOM 597 CD2 LEU A 41 -1.804 -0.687 4.742 1.00 0.00 C ATOM 0 H LEU A 41 -3.250 1.514 0.805 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.064 0.369 3.399 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.651 1.693 2.280 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.968 1.819 3.998 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.965 -0.866 2.631 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.415 -1.112 3.196 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.141 0.173 1.996 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.469 0.596 3.693 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.338 -1.664 4.870 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.400 0.008 5.478 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.881 -0.778 4.883 1.00 0.00 H new ATOM 609 N GLU A 42 -3.915 3.607 2.836 1.00 0.00 N ATOM 610 CA GLU A 42 -4.499 4.881 3.219 1.00 0.00 C ATOM 611 C GLU A 42 -6.025 4.772 3.268 1.00 0.00 C ATOM 612 O GLU A 42 -6.658 5.288 4.187 1.00 0.00 O ATOM 613 CB GLU A 42 -4.059 5.994 2.267 1.00 0.00 C ATOM 614 CG GLU A 42 -2.869 6.767 2.839 1.00 0.00 C ATOM 615 CD GLU A 42 -3.338 7.892 3.763 1.00 0.00 C ATOM 616 OE1 GLU A 42 -4.452 7.749 4.311 1.00 0.00 O ATOM 617 OE2 GLU A 42 -2.572 8.871 3.899 1.00 0.00 O ATOM 0 H GLU A 42 -3.145 3.674 2.171 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.140 5.138 4.216 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.789 5.566 1.302 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.890 6.677 2.091 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.220 6.086 3.390 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.276 7.184 2.025 1.00 0.00 H new ATOM 624 N GLN A 43 -6.570 4.097 2.267 1.00 0.00 N ATOM 625 CA GLN A 43 -8.009 3.914 2.184 1.00 0.00 C ATOM 626 C GLN A 43 -8.531 3.232 3.450 1.00 0.00 C ATOM 627 O GLN A 43 -9.579 3.607 3.974 1.00 0.00 O ATOM 628 CB GLN A 43 -8.389 3.116 0.935 1.00 0.00 C ATOM 629 CG GLN A 43 -8.217 1.614 1.170 1.00 0.00 C ATOM 630 CD GLN A 43 -8.704 0.811 -0.038 1.00 0.00 C ATOM 631 OE1 GLN A 43 -9.467 -0.134 0.080 1.00 0.00 O ATOM 632 NE2 GLN A 43 -8.222 1.237 -1.201 1.00 0.00 N ATOM 0 H GLN A 43 -6.041 3.670 1.506 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.477 4.895 2.104 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -9.423 3.329 0.664 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -7.768 3.430 0.096 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -7.168 1.390 1.361 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.774 1.315 2.058 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -7.587 2.035 -1.228 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -8.487 0.766 -2.066 1.00 0.00 H new ATOM 641 N HIS A 44 -7.777 2.242 3.905 1.00 0.00 N ATOM 642 CA HIS A 44 -8.150 1.505 5.100 1.00 0.00 C ATOM 643 C HIS A 44 -7.582 2.206 6.335 1.00 0.00 C ATOM 644 O HIS A 44 -7.919 1.854 7.464 1.00 0.00 O ATOM 645 CB HIS A 44 -7.712 0.042 4.994 1.00 0.00 C ATOM 646 CG HIS A 44 -8.622 -0.811 4.143 1.00 0.00 C ATOM 647 ND1 HIS A 44 -9.708 -1.495 4.660 1.00 0.00 N ATOM 648 CD2 HIS A 44 -8.596 -1.084 2.807 1.00 0.00 C ATOM 649 CE1 HIS A 44 -10.301 -2.147 3.671 1.00 0.00 C ATOM 650 NE2 HIS A 44 -9.610 -1.891 2.524 1.00 0.00 N ATOM 0 H HIS A 44 -6.909 1.933 3.467 1.00 0.00 H new ATOM 0 HA HIS A 44 -9.235 1.493 5.200 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -6.704 0.004 4.581 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -7.662 -0.385 5.996 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -10.002 -1.497 5.637 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -7.872 -0.707 2.099 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -11.178 -2.772 3.758 1.00 0.00 H new ATOM 658 N ASN A 45 -6.728 3.187 6.078 1.00 0.00 N ATOM 659 CA ASN A 45 -6.109 3.941 7.155 1.00 0.00 C ATOM 660 C ASN A 45 -4.824 3.236 7.593 1.00 0.00 C ATOM 661 O ASN A 45 -4.497 3.213 8.778 1.00 0.00 O ATOM 662 CB ASN A 45 -7.036 4.029 8.369 1.00 0.00 C ATOM 663 CG ASN A 45 -6.804 5.329 9.143 1.00 0.00 C ATOM 664 OD1 ASN A 45 -6.656 6.400 8.578 1.00 0.00 O ATOM 665 ND2 ASN A 45 -6.781 5.175 10.464 1.00 0.00 N ATOM 0 H ASN A 45 -6.451 3.477 5.140 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.900 4.945 6.786 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.075 3.976 8.043 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.864 3.175 9.025 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -6.633 5.983 11.069 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -6.912 4.249 10.872 1.00 0.00 H new ATOM 672 N TRP A 46 -4.129 2.679 6.612 1.00 0.00 N ATOM 673 CA TRP A 46 -2.887 1.975 6.880 1.00 0.00 C ATOM 674 C TRP A 46 -3.214 0.744 7.727 1.00 0.00 C ATOM 675 O TRP A 46 -2.617 0.535 8.782 1.00 0.00 O ATOM 676 CB TRP A 46 -1.864 2.901 7.542 1.00 0.00 C ATOM 677 CG TRP A 46 -1.333 4.002 6.622 1.00 0.00 C ATOM 678 CD1 TRP A 46 -1.874 5.202 6.374 1.00 0.00 C ATOM 679 CD2 TRP A 46 -0.127 3.953 5.831 1.00 0.00 C ATOM 680 NE1 TRP A 46 -1.108 5.929 5.485 1.00 0.00 N ATOM 681 CE2 TRP A 46 -0.011 5.145 5.145 1.00 0.00 C ATOM 682 CE3 TRP A 46 0.836 2.937 5.701 1.00 0.00 C ATOM 683 CZ2 TRP A 46 1.052 5.432 4.280 1.00 0.00 C ATOM 684 CZ3 TRP A 46 1.892 3.239 4.833 1.00 0.00 C ATOM 685 CH2 TRP A 46 2.022 4.433 4.135 1.00 0.00 C ATOM 0 H TRP A 46 -4.403 2.701 5.630 1.00 0.00 H new ATOM 0 HA TRP A 46 -2.423 1.645 5.951 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -2.320 3.362 8.418 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -1.025 2.303 7.898 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -2.794 5.556 6.814 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.309 6.868 5.141 1.00 0.00 H new ATOM 0 HE3 TRP A 46 0.767 1.998 6.229 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 1.120 6.373 3.754 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 2.659 2.491 4.696 1.00 0.00 H new ATOM 0 HH2 TRP A 46 2.868 4.590 3.483 1.00 0.00 H new ATOM 696 N ASN A 47 -4.162 -0.039 7.233 1.00 0.00 N ATOM 697 CA ASN A 47 -4.576 -1.245 7.932 1.00 0.00 C ATOM 698 C ASN A 47 -4.260 -2.465 7.065 1.00 0.00 C ATOM 699 O ASN A 47 -5.138 -2.992 6.384 1.00 0.00 O ATOM 700 CB ASN A 47 -6.082 -1.235 8.202 1.00 0.00 C ATOM 701 CG ASN A 47 -6.369 -1.068 9.696 1.00 0.00 C ATOM 702 OD1 ASN A 47 -5.863 -0.175 10.356 1.00 0.00 O ATOM 703 ND2 ASN A 47 -7.207 -1.974 10.190 1.00 0.00 N ATOM 0 H ASN A 47 -4.655 0.138 6.358 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.039 -1.287 8.880 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.550 -0.423 7.645 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.526 -2.164 7.844 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -7.462 -1.948 11.177 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -7.595 -2.695 9.582 1.00 0.00 H new ATOM 710 N ILE A 48 -3.002 -2.879 7.117 1.00 0.00 N ATOM 711 CA ILE A 48 -2.559 -4.027 6.346 1.00 0.00 C ATOM 712 C ILE A 48 -3.622 -5.125 6.417 1.00 0.00 C ATOM 713 O ILE A 48 -3.976 -5.718 5.399 1.00 0.00 O ATOM 714 CB ILE A 48 -1.173 -4.482 6.809 1.00 0.00 C ATOM 715 CG1 ILE A 48 -0.093 -3.499 6.353 1.00 0.00 C ATOM 716 CG2 ILE A 48 -0.882 -5.910 6.345 1.00 0.00 C ATOM 717 CD1 ILE A 48 1.295 -3.967 6.794 1.00 0.00 C ATOM 0 H ILE A 48 -2.276 -2.439 7.682 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.446 -3.759 5.295 1.00 0.00 H new ATOM 0 HB ILE A 48 -1.162 -4.489 7.899 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.120 -3.401 5.268 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.297 -2.512 6.767 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.109 -6.209 6.687 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -1.629 -6.587 6.760 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.918 -5.953 5.256 1.00 0.00 H new ATOM 0 HD11 ILE A 48 2.044 -3.251 6.457 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.326 -4.040 7.881 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.505 -4.944 6.358 1.00 0.00 H new ATOM 729 N GLU A 49 -4.101 -5.363 7.629 1.00 0.00 N ATOM 730 CA GLU A 49 -5.117 -6.379 7.846 1.00 0.00 C ATOM 731 C GLU A 49 -6.274 -6.192 6.863 1.00 0.00 C ATOM 732 O GLU A 49 -6.772 -7.162 6.293 1.00 0.00 O ATOM 733 CB GLU A 49 -5.617 -6.354 9.292 1.00 0.00 C ATOM 734 CG GLU A 49 -5.354 -7.692 9.986 1.00 0.00 C ATOM 735 CD GLU A 49 -5.868 -7.672 11.427 1.00 0.00 C ATOM 736 OE1 GLU A 49 -5.187 -7.042 12.265 1.00 0.00 O ATOM 737 OE2 GLU A 49 -6.931 -8.288 11.658 1.00 0.00 O ATOM 0 H GLU A 49 -3.804 -4.870 8.471 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.669 -7.357 7.667 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -5.120 -5.553 9.839 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.685 -6.136 9.308 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -5.842 -8.495 9.433 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.285 -7.905 9.980 1.00 0.00 H new ATOM 744 N ALA A 50 -6.668 -4.938 6.693 1.00 0.00 N ATOM 745 CA ALA A 50 -7.757 -4.612 5.789 1.00 0.00 C ATOM 746 C ALA A 50 -7.210 -4.482 4.366 1.00 0.00 C ATOM 747 O ALA A 50 -7.691 -5.147 3.449 1.00 0.00 O ATOM 748 CB ALA A 50 -8.452 -3.334 6.265 1.00 0.00 C ATOM 0 H ALA A 50 -6.252 -4.136 7.166 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.503 -5.406 5.785 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -9.269 -3.090 5.586 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -8.848 -3.487 7.269 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -7.735 -2.513 6.279 1.00 0.00 H new ATOM 754 N ALA A 51 -6.213 -3.620 4.225 1.00 0.00 N ATOM 755 CA ALA A 51 -5.596 -3.395 2.929 1.00 0.00 C ATOM 756 C ALA A 51 -5.313 -4.742 2.262 1.00 0.00 C ATOM 757 O ALA A 51 -5.671 -4.953 1.104 1.00 0.00 O ATOM 758 CB ALA A 51 -4.330 -2.554 3.106 1.00 0.00 C ATOM 0 H ALA A 51 -5.818 -3.069 4.987 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.268 -2.839 2.275 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.867 -2.385 2.134 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.590 -1.596 3.556 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.630 -3.081 3.754 1.00 0.00 H new ATOM 764 N VAL A 52 -4.674 -5.620 3.022 1.00 0.00 N ATOM 765 CA VAL A 52 -4.339 -6.941 2.519 1.00 0.00 C ATOM 766 C VAL A 52 -5.593 -7.591 1.930 1.00 0.00 C ATOM 767 O VAL A 52 -5.523 -8.269 0.906 1.00 0.00 O ATOM 768 CB VAL A 52 -3.697 -7.776 3.629 1.00 0.00 C ATOM 769 CG1 VAL A 52 -3.634 -9.254 3.236 1.00 0.00 C ATOM 770 CG2 VAL A 52 -2.308 -7.243 3.983 1.00 0.00 C ATOM 0 H VAL A 52 -4.380 -5.442 3.982 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.603 -6.870 1.718 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.324 -7.692 4.517 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.174 -9.825 4.042 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.643 -9.626 3.058 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.041 -9.364 2.328 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.874 -7.855 4.774 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.668 -7.282 3.102 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.391 -6.212 4.326 1.00 0.00 H new ATOM 780 N GLN A 53 -6.711 -7.361 2.603 1.00 0.00 N ATOM 781 CA GLN A 53 -7.979 -7.916 2.159 1.00 0.00 C ATOM 782 C GLN A 53 -8.456 -7.202 0.893 1.00 0.00 C ATOM 783 O GLN A 53 -8.616 -7.828 -0.154 1.00 0.00 O ATOM 784 CB GLN A 53 -9.031 -7.832 3.267 1.00 0.00 C ATOM 785 CG GLN A 53 -10.439 -7.719 2.677 1.00 0.00 C ATOM 786 CD GLN A 53 -10.795 -8.967 1.867 1.00 0.00 C ATOM 787 OE1 GLN A 53 -10.811 -8.772 0.552 1.00 0.00 O flip ATOM 788 NE2 GLN A 53 -11.040 -10.037 2.401 1.00 0.00 N flip ATOM 0 H GLN A 53 -6.765 -6.798 3.452 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.831 -8.970 1.923 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -8.968 -8.716 3.901 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -8.828 -6.969 3.902 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -11.164 -7.583 3.480 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -10.500 -6.837 2.039 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -11.010 -10.118 3.417 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -11.275 -10.850 1.831 1.00 0.00 H new ATOM 797 N ASP A 54 -8.671 -5.902 1.031 1.00 0.00 N ATOM 798 CA ASP A 54 -9.127 -5.096 -0.089 1.00 0.00 C ATOM 799 C ASP A 54 -8.197 -5.317 -1.283 1.00 0.00 C ATOM 800 O ASP A 54 -8.580 -5.072 -2.426 1.00 0.00 O ATOM 801 CB ASP A 54 -9.105 -3.606 0.259 1.00 0.00 C ATOM 802 CG ASP A 54 -8.999 -2.664 -0.942 1.00 0.00 C ATOM 803 OD1 ASP A 54 -7.888 -2.590 -1.509 1.00 0.00 O ATOM 804 OD2 ASP A 54 -10.032 -2.038 -1.264 1.00 0.00 O ATOM 0 H ASP A 54 -8.538 -5.387 1.901 1.00 0.00 H new ATOM 0 HA ASP A 54 -10.148 -5.395 -0.326 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -10.012 -3.364 0.813 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -8.264 -3.416 0.926 1.00 0.00 H new ATOM 809 N ARG A 55 -6.993 -5.778 -0.977 1.00 0.00 N ATOM 810 CA ARG A 55 -6.005 -6.035 -2.011 1.00 0.00 C ATOM 811 C ARG A 55 -6.302 -7.363 -2.711 1.00 0.00 C ATOM 812 O ARG A 55 -6.286 -7.438 -3.939 1.00 0.00 O ATOM 813 CB ARG A 55 -4.593 -6.080 -1.425 1.00 0.00 C ATOM 814 CG ARG A 55 -3.682 -6.984 -2.258 1.00 0.00 C ATOM 815 CD ARG A 55 -3.623 -6.513 -3.712 1.00 0.00 C ATOM 816 NE ARG A 55 -3.328 -7.657 -4.603 1.00 0.00 N ATOM 817 CZ ARG A 55 -3.159 -7.553 -5.929 1.00 0.00 C ATOM 818 NH1 ARG A 55 -3.256 -6.357 -6.524 1.00 0.00 N ATOM 819 NH2 ARG A 55 -2.894 -8.645 -6.658 1.00 0.00 N ATOM 0 H ARG A 55 -6.679 -5.980 -0.028 1.00 0.00 H new ATOM 0 HA ARG A 55 -6.061 -5.220 -2.732 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -4.178 -5.073 -1.390 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -4.633 -6.445 -0.399 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -2.679 -6.987 -1.832 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -4.048 -8.010 -2.219 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -4.572 -6.057 -3.994 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -2.856 -5.747 -3.824 1.00 0.00 H new ATOM 0 HE ARG A 55 -3.248 -8.583 -4.182 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -3.458 -5.526 -5.968 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -3.128 -6.277 -7.533 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -2.821 -9.556 -6.204 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -2.765 -8.566 -7.667 1.00 0.00 H new ATOM 833 N LEU A 56 -6.566 -8.376 -1.900 1.00 0.00 N ATOM 834 CA LEU A 56 -6.867 -9.697 -2.426 1.00 0.00 C ATOM 835 C LEU A 56 -8.244 -9.675 -3.092 1.00 0.00 C ATOM 836 O LEU A 56 -8.455 -10.329 -4.113 1.00 0.00 O ATOM 837 CB LEU A 56 -6.731 -10.755 -1.329 1.00 0.00 C ATOM 838 CG LEU A 56 -5.313 -11.259 -1.056 1.00 0.00 C ATOM 839 CD1 LEU A 56 -4.873 -10.914 0.368 1.00 0.00 C ATOM 840 CD2 LEU A 56 -5.199 -12.758 -1.344 1.00 0.00 C ATOM 0 H LEU A 56 -6.578 -8.309 -0.882 1.00 0.00 H new ATOM 0 HA LEU A 56 -6.145 -9.974 -3.195 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -7.134 -10.344 -0.403 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -7.354 -11.609 -1.596 1.00 0.00 H new ATOM 0 HG LEU A 56 -4.632 -10.748 -1.736 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -3.861 -11.284 0.536 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -4.891 -9.832 0.502 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -5.553 -11.380 1.082 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -4.181 -13.091 -1.142 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -5.893 -13.305 -0.706 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -5.442 -12.947 -2.390 1.00 0.00 H new ATOM 852 N ASN A 57 -9.146 -8.917 -2.487 1.00 0.00 N ATOM 853 CA ASN A 57 -10.498 -8.801 -3.009 1.00 0.00 C ATOM 854 C ASN A 57 -10.441 -8.635 -4.529 1.00 0.00 C ATOM 855 O ASN A 57 -10.983 -9.456 -5.267 1.00 0.00 O ATOM 856 CB ASN A 57 -11.210 -7.579 -2.426 1.00 0.00 C ATOM 857 CG ASN A 57 -12.365 -8.000 -1.515 1.00 0.00 C ATOM 858 OD1 ASN A 57 -12.612 -9.172 -1.285 1.00 0.00 O ATOM 859 ND2 ASN A 57 -13.056 -6.981 -1.012 1.00 0.00 N ATOM 0 H ASN A 57 -8.968 -8.377 -1.640 1.00 0.00 H new ATOM 0 HA ASN A 57 -11.045 -9.703 -2.733 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -10.500 -6.974 -1.862 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -11.589 -6.954 -3.235 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -13.847 -7.157 -0.392 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -12.795 -6.023 -1.246 1.00 0.00 H new ATOM 866 N GLU A 58 -9.779 -7.567 -4.951 1.00 0.00 N ATOM 867 CA GLU A 58 -9.644 -7.283 -6.369 1.00 0.00 C ATOM 868 C GLU A 58 -8.347 -7.887 -6.911 1.00 0.00 C ATOM 869 O GLU A 58 -7.391 -7.165 -7.192 1.00 0.00 O ATOM 870 CB GLU A 58 -9.701 -5.777 -6.635 1.00 0.00 C ATOM 871 CG GLU A 58 -11.143 -5.269 -6.605 1.00 0.00 C ATOM 872 CD GLU A 58 -11.466 -4.459 -7.862 1.00 0.00 C ATOM 873 OE1 GLU A 58 -11.812 -5.101 -8.878 1.00 0.00 O ATOM 874 OE2 GLU A 58 -11.359 -3.216 -7.780 1.00 0.00 O ATOM 0 H GLU A 58 -9.331 -6.888 -4.335 1.00 0.00 H new ATOM 0 HA GLU A 58 -10.482 -7.743 -6.893 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -9.110 -5.249 -5.886 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -9.255 -5.558 -7.605 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -11.828 -6.113 -6.526 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -11.296 -4.651 -5.720 1.00 0.00 H new ATOM 881 N GLN A 59 -8.354 -9.205 -7.041 1.00 0.00 N ATOM 882 CA GLN A 59 -7.190 -9.914 -7.544 1.00 0.00 C ATOM 883 C GLN A 59 -7.266 -10.048 -9.066 1.00 0.00 C ATOM 884 O GLN A 59 -8.327 -9.857 -9.657 1.00 0.00 O ATOM 885 CB GLN A 59 -7.054 -11.286 -6.879 1.00 0.00 C ATOM 886 CG GLN A 59 -8.220 -12.199 -7.263 1.00 0.00 C ATOM 887 CD GLN A 59 -8.071 -13.579 -6.619 1.00 0.00 C ATOM 888 OE1 GLN A 59 -7.013 -14.187 -6.630 1.00 0.00 O ATOM 889 NE2 GLN A 59 -9.186 -14.037 -6.058 1.00 0.00 N ATOM 0 H GLN A 59 -9.148 -9.801 -6.807 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.301 -9.335 -7.294 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -6.113 -11.747 -7.178 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -7.021 -11.168 -5.796 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -9.160 -11.746 -6.948 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -8.264 -12.302 -8.347 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -10.038 -13.476 -6.085 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -9.190 -14.949 -5.601 1.00 0.00 H new ATOM 898 N GLU A 60 -6.126 -10.374 -9.657 1.00 0.00 N ATOM 899 CA GLU A 60 -6.050 -10.536 -11.099 1.00 0.00 C ATOM 900 C GLU A 60 -5.966 -12.019 -11.464 1.00 0.00 C ATOM 901 O GLU A 60 -5.496 -12.832 -10.669 1.00 0.00 O ATOM 902 CB GLU A 60 -4.863 -9.761 -11.675 1.00 0.00 C ATOM 903 CG GLU A 60 -3.536 -10.381 -11.231 1.00 0.00 C ATOM 904 CD GLU A 60 -3.055 -9.763 -9.917 1.00 0.00 C ATOM 905 OE1 GLU A 60 -3.287 -8.547 -9.744 1.00 0.00 O ATOM 906 OE2 GLU A 60 -2.466 -10.520 -9.116 1.00 0.00 O ATOM 0 H GLU A 60 -5.247 -10.530 -9.163 1.00 0.00 H new ATOM 0 HA GLU A 60 -6.959 -10.126 -11.539 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -4.920 -9.757 -12.763 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -4.910 -8.722 -11.349 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -3.656 -11.457 -11.108 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -2.783 -10.231 -12.005 1.00 0.00 H new ATOM 913 N GLY A 61 -6.430 -12.327 -12.666 1.00 0.00 N ATOM 914 CA GLY A 61 -6.413 -13.699 -13.146 1.00 0.00 C ATOM 915 C GLY A 61 -6.596 -13.751 -14.664 1.00 0.00 C ATOM 916 O GLY A 61 -6.767 -12.717 -15.308 1.00 0.00 O ATOM 0 H GLY A 61 -6.820 -11.650 -13.322 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -5.469 -14.172 -12.873 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -7.206 -14.268 -12.661 1.00 0.00 H new ATOM 920 N SER A 62 -6.554 -14.965 -15.192 1.00 0.00 N ATOM 921 CA SER A 62 -6.712 -15.166 -16.622 1.00 0.00 C ATOM 922 C SER A 62 -7.621 -16.368 -16.884 1.00 0.00 C ATOM 923 O SER A 62 -8.626 -16.250 -17.583 1.00 0.00 O ATOM 924 CB SER A 62 -5.357 -15.367 -17.303 1.00 0.00 C ATOM 925 OG SER A 62 -5.098 -14.364 -18.282 1.00 0.00 O ATOM 0 H SER A 62 -6.413 -15.820 -14.655 1.00 0.00 H new ATOM 0 HA SER A 62 -7.171 -14.272 -17.044 1.00 0.00 H new ATOM 0 HB2 SER A 62 -4.568 -15.353 -16.551 1.00 0.00 H new ATOM 0 HB3 SER A 62 -5.330 -16.349 -17.774 1.00 0.00 H new ATOM 0 HG SER A 62 -4.223 -14.526 -18.693 1.00 0.00 H new ATOM 931 N GLY A 63 -7.236 -17.498 -16.309 1.00 0.00 N ATOM 932 CA GLY A 63 -8.004 -18.720 -16.472 1.00 0.00 C ATOM 933 C GLY A 63 -7.184 -19.943 -16.054 1.00 0.00 C ATOM 934 O GLY A 63 -6.683 -20.678 -16.903 1.00 0.00 O ATOM 0 H GLY A 63 -6.402 -17.593 -15.730 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -8.913 -18.665 -15.873 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -8.313 -18.823 -17.512 1.00 0.00 H new ATOM 938 N PRO A 64 -7.070 -20.126 -14.711 1.00 0.00 N ATOM 939 CA PRO A 64 -6.319 -21.247 -14.171 1.00 0.00 C ATOM 940 C PRO A 64 -7.102 -22.553 -14.317 1.00 0.00 C ATOM 941 O PRO A 64 -8.111 -22.755 -13.644 1.00 0.00 O ATOM 942 CB PRO A 64 -6.048 -20.876 -12.722 1.00 0.00 C ATOM 943 CG PRO A 64 -7.049 -19.785 -12.377 1.00 0.00 C ATOM 944 CD PRO A 64 -7.649 -19.275 -13.676 1.00 0.00 C ATOM 0 HA PRO A 64 -5.385 -21.424 -14.705 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -6.171 -21.740 -12.068 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -5.025 -20.522 -12.594 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -7.829 -20.176 -11.724 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -6.559 -18.974 -11.839 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -8.736 -19.348 -13.666 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -7.402 -18.226 -13.842 1.00 0.00 H new ATOM 952 N SER A 65 -6.607 -23.406 -15.202 1.00 0.00 N ATOM 953 CA SER A 65 -7.248 -24.687 -15.446 1.00 0.00 C ATOM 954 C SER A 65 -6.194 -25.743 -15.787 1.00 0.00 C ATOM 955 O SER A 65 -5.163 -25.427 -16.378 1.00 0.00 O ATOM 956 CB SER A 65 -8.278 -24.583 -16.572 1.00 0.00 C ATOM 957 OG SER A 65 -9.456 -23.897 -16.157 1.00 0.00 O ATOM 0 H SER A 65 -5.770 -23.235 -15.759 1.00 0.00 H new ATOM 0 HA SER A 65 -7.772 -24.985 -14.538 1.00 0.00 H new ATOM 0 HB2 SER A 65 -7.835 -24.062 -17.421 1.00 0.00 H new ATOM 0 HB3 SER A 65 -8.543 -25.583 -16.915 1.00 0.00 H new ATOM 0 HG SER A 65 -9.326 -23.542 -15.253 1.00 0.00 H new ATOM 963 N SER A 66 -6.490 -26.975 -15.398 1.00 0.00 N ATOM 964 CA SER A 66 -5.581 -28.079 -15.655 1.00 0.00 C ATOM 965 C SER A 66 -4.213 -27.785 -15.036 1.00 0.00 C ATOM 966 O SER A 66 -3.398 -27.079 -15.627 1.00 0.00 O ATOM 967 CB SER A 66 -5.439 -28.337 -17.157 1.00 0.00 C ATOM 968 OG SER A 66 -4.625 -29.475 -17.428 1.00 0.00 O ATOM 0 H SER A 66 -7.346 -27.233 -14.907 1.00 0.00 H new ATOM 0 HA SER A 66 -5.995 -28.977 -15.197 1.00 0.00 H new ATOM 0 HB2 SER A 66 -6.426 -28.485 -17.594 1.00 0.00 H new ATOM 0 HB3 SER A 66 -5.006 -27.459 -17.636 1.00 0.00 H new ATOM 0 HG SER A 66 -4.560 -29.607 -18.397 1.00 0.00 H new ATOM 974 N GLY A 67 -4.003 -28.343 -13.852 1.00 0.00 N ATOM 975 CA GLY A 67 -2.748 -28.150 -13.146 1.00 0.00 C ATOM 976 C GLY A 67 -2.737 -28.923 -11.826 1.00 0.00 C ATOM 977 O GLY A 67 -3.607 -29.758 -11.584 1.00 0.00 O ATOM 0 H GLY A 67 -4.681 -28.929 -13.364 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -1.920 -28.481 -13.772 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -2.596 -27.088 -12.951 1.00 0.00 H new TER 981 GLY A 67