USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 473 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 29 ASN : amide:sc= -0.0632 K(o=-0.34,f=-1.8) USER MOD Set 1.2: A 33 GLN : amide:sc= -0.275 K(o=-0.34,f=-2.1!) USER MOD Set 2.1: A 10 GLN :FLIP amide:sc= -2.52! F(o=-7.2,f=-2.1!) USER MOD Set 2.2: A 42 SER OG : rot -120:sc= 0.43 USER MOD Single : A 0 SER OG : rot 180:sc= 0.36 USER MOD Single : A 1 THR OG1 : rot -11:sc= 0.807 USER MOD Single : A 4 ASN : amide:sc= -0.573 X(o=-0.57,f=-0.62) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.563 K(o=-0.56,f=-2.1!) USER MOD Single : A 8 LYS NZ :NH3+ -158:sc= -0.303 (180deg=-1.1) USER MOD Single : A -1 GLY N :NH3+ -175:sc= 0 (180deg=-0.0207) USER MOD Single : A 11 GLN : amide:sc= -0.0132 X(o=-0.013,f=-0.22) USER MOD Single : A 12 ASN : amide:sc= -0.379 X(o=-0.38,f=-0.0047) USER MOD Single : A 19 HIS : no HD1:sc= -0.257 X(o=-0.26,f=-0.67) USER MOD Single : A 22 ASN :FLIP amide:sc= -6.55! C(o=-7.6!,f=-6.6!) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 27 GLN : amide:sc= -0.887 K(o=-0.89,f=-4.8!) USER MOD Single : A 34 SER OG : rot 150:sc= -0.507 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -1.99 K(o=-2,f=-11!) USER MOD Single : A 44 ASN : amide:sc= -0.343 K(o=-0.34,f=-3!) USER MOD Single : A 50 LYS NZ :NH3+ 161:sc= -0.435 (180deg=-0.804) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -1.44 K(o=-1.4,f=-3!) USER MOD Single : A 56 GLN : amide:sc= -4.23! C(o=-4.2!,f=-12!) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A -1 82.555 -15.794 -5.791 1.00 12.14 N ATOM 2 CA GLY A -1 82.770 -14.747 -6.828 1.00 11.85 C ATOM 3 C GLY A -1 84.220 -14.645 -7.257 1.00 11.32 C ATOM 4 O GLY A -1 84.516 -14.495 -8.442 1.00 11.27 O ATOM 0 H1 GLY A -1 81.538 -15.883 -5.593 1.00 12.14 H new ATOM 0 H2 GLY A -1 82.921 -16.704 -6.136 1.00 12.14 H new ATOM 0 H3 GLY A -1 83.055 -15.527 -4.919 1.00 12.14 H new ATOM 0 HA2 GLY A -1 82.152 -14.969 -7.698 1.00 11.85 H new ATOM 0 HA3 GLY A -1 82.440 -13.783 -6.440 1.00 11.85 H new ATOM 10 N SER A 0 85.127 -14.728 -6.289 1.00 11.12 N ATOM 11 CA SER A 0 86.556 -14.644 -6.569 1.00 10.86 C ATOM 12 C SER A 0 87.371 -15.083 -5.354 1.00 10.23 C ATOM 13 O SER A 0 87.829 -16.223 -5.283 1.00 10.45 O ATOM 14 CB SER A 0 86.934 -13.216 -6.970 1.00 11.27 C ATOM 15 OG SER A 0 86.416 -12.273 -6.047 1.00 11.41 O ATOM 0 H SER A 0 84.898 -14.853 -5.303 1.00 11.12 H new ATOM 0 HA SER A 0 86.783 -15.315 -7.397 1.00 10.86 H new ATOM 0 HB2 SER A 0 88.019 -13.124 -7.019 1.00 11.27 H new ATOM 0 HB3 SER A 0 86.551 -13.002 -7.968 1.00 11.27 H new ATOM 0 HG SER A 0 86.672 -11.369 -6.324 1.00 11.41 H new ATOM 21 N THR A 1 87.544 -14.172 -4.401 1.00 9.65 N ATOM 22 CA THR A 1 88.299 -14.466 -3.188 1.00 9.24 C ATOM 23 C THR A 1 87.885 -13.522 -2.060 1.00 8.17 C ATOM 24 O THR A 1 87.101 -13.893 -1.187 1.00 8.12 O ATOM 25 CB THR A 1 89.803 -14.351 -3.458 1.00 9.66 C ATOM 26 OG1 THR A 1 90.214 -15.311 -4.414 1.00 9.89 O ATOM 27 CG2 THR A 1 90.654 -14.546 -2.220 1.00 10.37 C ATOM 0 H THR A 1 87.171 -13.224 -4.446 1.00 9.65 H new ATOM 0 HA THR A 1 88.078 -15.488 -2.880 1.00 9.24 H new ATOM 0 HB THR A 1 89.952 -13.335 -3.824 1.00 9.66 H new ATOM 0 HG1 THR A 1 89.488 -15.950 -4.569 1.00 9.89 H new ATOM 0 HG21 THR A 1 91.707 -14.451 -2.484 1.00 10.37 H new ATOM 0 HG22 THR A 1 90.396 -13.790 -1.479 1.00 10.37 H new ATOM 0 HG23 THR A 1 90.471 -15.537 -1.805 1.00 10.37 H new ATOM 35 N ALA A 2 88.413 -12.302 -2.087 1.00 7.55 N ATOM 36 CA ALA A 2 88.093 -11.307 -1.069 1.00 6.68 C ATOM 37 C ALA A 2 87.411 -10.083 -1.680 1.00 5.82 C ATOM 38 O ALA A 2 86.930 -9.208 -0.959 1.00 5.89 O ATOM 39 CB ALA A 2 89.354 -10.891 -0.325 1.00 6.88 C ATOM 0 H ALA A 2 89.064 -11.979 -2.803 1.00 7.55 H new ATOM 0 HA ALA A 2 87.396 -11.761 -0.364 1.00 6.68 H new ATOM 0 HB1 ALA A 2 89.102 -10.148 0.432 1.00 6.88 H new ATOM 0 HB2 ALA A 2 89.797 -11.763 0.156 1.00 6.88 H new ATOM 0 HB3 ALA A 2 90.068 -10.463 -1.029 1.00 6.88 H new ATOM 45 N ASP A 3 87.370 -10.024 -3.012 1.00 5.38 N ATOM 46 CA ASP A 3 86.746 -8.905 -3.718 1.00 4.94 C ATOM 47 C ASP A 3 87.196 -7.563 -3.142 1.00 3.93 C ATOM 48 O ASP A 3 86.475 -6.570 -3.230 1.00 4.03 O ATOM 49 CB ASP A 3 85.221 -9.020 -3.645 1.00 5.59 C ATOM 50 CG ASP A 3 84.617 -9.512 -4.946 1.00 6.07 C ATOM 51 OD1 ASP A 3 85.195 -9.225 -6.015 1.00 6.48 O ATOM 52 OD2 ASP A 3 83.566 -10.186 -4.895 1.00 6.36 O ATOM 0 H ASP A 3 87.762 -10.739 -3.624 1.00 5.38 H new ATOM 0 HA ASP A 3 87.062 -8.949 -4.760 1.00 4.94 H new ATOM 0 HB2 ASP A 3 84.949 -9.702 -2.840 1.00 5.59 H new ATOM 0 HB3 ASP A 3 84.797 -8.047 -3.395 1.00 5.59 H new ATOM 57 N ASN A 4 88.397 -7.550 -2.556 1.00 3.33 N ATOM 58 CA ASN A 4 88.966 -6.339 -1.956 1.00 2.51 C ATOM 59 C ASN A 4 87.872 -5.422 -1.406 1.00 2.03 C ATOM 60 O ASN A 4 87.646 -4.331 -1.929 1.00 2.69 O ATOM 61 CB ASN A 4 89.814 -5.585 -2.984 1.00 2.54 C ATOM 62 CG ASN A 4 91.290 -5.921 -2.873 1.00 3.04 C ATOM 63 OD1 ASN A 4 92.023 -5.299 -2.106 1.00 3.52 O ATOM 64 ND2 ASN A 4 91.732 -6.909 -3.642 1.00 3.62 N ATOM 0 H ASN A 4 88.998 -8.371 -2.484 1.00 3.33 H new ATOM 0 HA ASN A 4 89.600 -6.646 -1.124 1.00 2.51 H new ATOM 0 HB2 ASN A 4 89.463 -5.826 -3.988 1.00 2.54 H new ATOM 0 HB3 ASN A 4 89.677 -4.512 -2.848 1.00 2.54 H new ATOM 0 HD21 ASN A 4 92.715 -7.179 -3.611 1.00 3.62 H new ATOM 0 HD22 ASN A 4 91.088 -7.398 -4.264 1.00 3.62 H new ATOM 71 N LYS A 5 87.179 -5.889 -0.368 1.00 1.46 N ATOM 72 CA LYS A 5 86.086 -5.136 0.248 1.00 1.46 C ATOM 73 C LYS A 5 86.580 -3.854 0.917 1.00 1.27 C ATOM 74 O LYS A 5 86.318 -3.612 2.095 1.00 1.77 O ATOM 75 CB LYS A 5 85.360 -6.010 1.273 1.00 1.91 C ATOM 76 CG LYS A 5 84.180 -5.317 1.936 1.00 2.36 C ATOM 77 CD LYS A 5 83.133 -6.318 2.397 1.00 3.06 C ATOM 78 CE LYS A 5 82.078 -6.551 1.328 1.00 3.92 C ATOM 79 NZ LYS A 5 81.027 -5.496 1.343 1.00 4.69 N ATOM 0 H LYS A 5 87.357 -6.794 0.068 1.00 1.46 H new ATOM 0 HA LYS A 5 85.397 -4.850 -0.547 1.00 1.46 H new ATOM 0 HB2 LYS A 5 85.009 -6.917 0.781 1.00 1.91 H new ATOM 0 HB3 LYS A 5 86.068 -6.319 2.042 1.00 1.91 H new ATOM 0 HG2 LYS A 5 84.530 -4.736 2.789 1.00 2.36 H new ATOM 0 HG3 LYS A 5 83.729 -4.614 1.236 1.00 2.36 H new ATOM 0 HD2 LYS A 5 83.616 -7.263 2.645 1.00 3.06 H new ATOM 0 HD3 LYS A 5 82.656 -5.955 3.307 1.00 3.06 H new ATOM 0 HE2 LYS A 5 82.554 -6.575 0.348 1.00 3.92 H new ATOM 0 HE3 LYS A 5 81.615 -7.526 1.481 1.00 3.92 H new ATOM 0 HZ1 LYS A 5 80.327 -5.692 0.599 1.00 4.69 H new ATOM 0 HZ2 LYS A 5 80.555 -5.490 2.270 1.00 4.69 H new ATOM 0 HZ3 LYS A 5 81.464 -4.568 1.171 1.00 4.69 H new ATOM 93 N PHE A 6 87.293 -3.038 0.156 1.00 1.10 N ATOM 94 CA PHE A 6 87.821 -1.783 0.666 1.00 0.91 C ATOM 95 C PHE A 6 86.711 -0.745 0.812 1.00 1.00 C ATOM 96 O PHE A 6 86.639 0.208 0.042 1.00 1.52 O ATOM 97 CB PHE A 6 88.918 -1.255 -0.267 1.00 0.86 C ATOM 98 CG PHE A 6 90.260 -1.914 -0.074 1.00 0.74 C ATOM 99 CD1 PHE A 6 90.387 -3.059 0.696 1.00 1.46 C ATOM 100 CD2 PHE A 6 91.396 -1.383 -0.664 1.00 1.29 C ATOM 101 CE1 PHE A 6 91.615 -3.658 0.876 1.00 1.44 C ATOM 102 CE2 PHE A 6 92.631 -1.980 -0.487 1.00 1.31 C ATOM 103 CZ PHE A 6 92.741 -3.121 0.286 1.00 0.72 C ATOM 0 H PHE A 6 87.520 -3.224 -0.821 1.00 1.10 H new ATOM 0 HA PHE A 6 88.249 -1.967 1.651 1.00 0.91 H new ATOM 0 HB2 PHE A 6 88.601 -1.397 -1.300 1.00 0.86 H new ATOM 0 HB3 PHE A 6 89.027 -0.182 -0.112 1.00 0.86 H new ATOM 0 HD1 PHE A 6 89.512 -3.488 1.161 1.00 1.46 H new ATOM 0 HD2 PHE A 6 91.316 -0.492 -1.269 1.00 1.29 H new ATOM 0 HE1 PHE A 6 91.696 -4.550 1.480 1.00 1.44 H new ATOM 0 HE2 PHE A 6 93.508 -1.555 -0.952 1.00 1.31 H new ATOM 0 HZ PHE A 6 93.704 -3.590 0.427 1.00 0.72 H new ATOM 113 N ASN A 7 85.834 -0.947 1.795 1.00 1.13 N ATOM 114 CA ASN A 7 84.716 -0.032 2.036 1.00 1.28 C ATOM 115 C ASN A 7 85.179 1.426 2.061 1.00 1.19 C ATOM 116 O ASN A 7 86.357 1.716 1.880 1.00 1.31 O ATOM 117 CB ASN A 7 84.024 -0.382 3.355 1.00 1.49 C ATOM 118 CG ASN A 7 83.491 -1.802 3.370 1.00 1.93 C ATOM 119 OD1 ASN A 7 84.136 -2.714 3.887 1.00 2.57 O ATOM 120 ND2 ASN A 7 82.307 -1.996 2.800 1.00 2.38 N ATOM 0 H ASN A 7 85.875 -1.737 2.439 1.00 1.13 H new ATOM 0 HA ASN A 7 84.009 -0.147 1.214 1.00 1.28 H new ATOM 0 HB2 ASN A 7 84.728 -0.253 4.177 1.00 1.49 H new ATOM 0 HB3 ASN A 7 83.202 0.313 3.527 1.00 1.49 H new ATOM 0 HD21 ASN A 7 81.898 -2.930 2.779 1.00 2.38 H new ATOM 0 HD22 ASN A 7 81.807 -1.211 2.383 1.00 2.38 H new ATOM 127 N LYS A 8 84.242 2.342 2.283 1.00 1.19 N ATOM 128 CA LYS A 8 84.559 3.768 2.323 1.00 1.26 C ATOM 129 C LYS A 8 85.685 4.064 3.313 1.00 1.14 C ATOM 130 O LYS A 8 86.489 4.971 3.097 1.00 1.11 O ATOM 131 CB LYS A 8 83.315 4.576 2.698 1.00 1.55 C ATOM 132 CG LYS A 8 82.537 3.995 3.868 1.00 2.29 C ATOM 133 CD LYS A 8 81.535 4.996 4.420 1.00 2.82 C ATOM 134 CE LYS A 8 80.508 4.323 5.318 1.00 3.96 C ATOM 135 NZ LYS A 8 79.971 3.072 4.713 1.00 4.66 N ATOM 0 H LYS A 8 83.258 2.124 2.438 1.00 1.19 H new ATOM 0 HA LYS A 8 84.896 4.060 1.328 1.00 1.26 H new ATOM 0 HB2 LYS A 8 83.615 5.595 2.943 1.00 1.55 H new ATOM 0 HB3 LYS A 8 82.658 4.637 1.831 1.00 1.55 H new ATOM 0 HG2 LYS A 8 82.014 3.094 3.548 1.00 2.29 H new ATOM 0 HG3 LYS A 8 83.229 3.699 4.656 1.00 2.29 H new ATOM 0 HD2 LYS A 8 82.062 5.767 4.983 1.00 2.82 H new ATOM 0 HD3 LYS A 8 81.026 5.495 3.595 1.00 2.82 H new ATOM 0 HE2 LYS A 8 80.964 4.093 6.281 1.00 3.96 H new ATOM 0 HE3 LYS A 8 79.687 5.014 5.511 1.00 3.96 H new ATOM 0 HZ1 LYS A 8 79.049 2.849 5.139 1.00 4.66 H new ATOM 0 HZ2 LYS A 8 79.856 3.204 3.688 1.00 4.66 H new ATOM 0 HZ3 LYS A 8 80.633 2.289 4.890 1.00 4.66 H new ATOM 149 N GLU A 9 85.734 3.301 4.399 1.00 1.15 N ATOM 150 CA GLU A 9 86.758 3.488 5.423 1.00 1.14 C ATOM 151 C GLU A 9 88.099 2.905 4.986 1.00 0.94 C ATOM 152 O GLU A 9 89.149 3.517 5.185 1.00 0.91 O ATOM 153 CB GLU A 9 86.315 2.837 6.734 1.00 1.32 C ATOM 154 CG GLU A 9 86.796 3.572 7.974 1.00 2.01 C ATOM 155 CD GLU A 9 86.862 2.675 9.195 1.00 2.76 C ATOM 156 OE1 GLU A 9 86.291 1.565 9.149 1.00 3.48 O ATOM 157 OE2 GLU A 9 87.485 3.082 10.198 1.00 3.18 O ATOM 0 H GLU A 9 85.076 2.546 4.594 1.00 1.15 H new ATOM 0 HA GLU A 9 86.887 4.560 5.572 1.00 1.14 H new ATOM 0 HB2 GLU A 9 85.226 2.784 6.753 1.00 1.32 H new ATOM 0 HB3 GLU A 9 86.685 1.812 6.764 1.00 1.32 H new ATOM 0 HG2 GLU A 9 87.783 3.992 7.783 1.00 2.01 H new ATOM 0 HG3 GLU A 9 86.128 4.409 8.178 1.00 2.01 H new ATOM 164 N GLN A 10 88.056 1.714 4.398 1.00 0.86 N ATOM 165 CA GLN A 10 89.266 1.038 3.940 1.00 0.73 C ATOM 166 C GLN A 10 89.766 1.623 2.619 1.00 0.60 C ATOM 167 O GLN A 10 90.971 1.771 2.413 1.00 0.55 O ATOM 168 CB GLN A 10 88.994 -0.461 3.782 1.00 0.79 C ATOM 169 CG GLN A 10 90.252 -1.307 3.650 1.00 1.06 C ATOM 170 CD GLN A 10 90.508 -2.173 4.870 1.00 1.38 C ATOM 171 OE1 GLN A 10 91.299 -3.230 4.698 1.00 2.31 O flip ATOM 172 NE2 GLN A 10 90.001 -1.895 5.957 1.00 1.00 N flip ATOM 0 H GLN A 10 87.194 1.195 4.227 1.00 0.86 H new ATOM 0 HA GLN A 10 90.044 1.190 4.688 1.00 0.73 H new ATOM 0 HB2 GLN A 10 88.423 -0.809 4.643 1.00 0.79 H new ATOM 0 HB3 GLN A 10 88.370 -0.616 2.902 1.00 0.79 H new ATOM 0 HG2 GLN A 10 90.166 -1.944 2.770 1.00 1.06 H new ATOM 0 HG3 GLN A 10 91.109 -0.653 3.488 1.00 1.06 H new ATOM 0 HE21 GLN A 10 89.401 -1.075 6.045 1.00 1.00 H new ATOM 0 HE22 GLN A 10 90.181 -2.485 6.770 1.00 1.00 H new ATOM 181 N GLN A 11 88.835 1.951 1.727 1.00 0.61 N ATOM 182 CA GLN A 11 89.183 2.515 0.424 1.00 0.59 C ATOM 183 C GLN A 11 90.004 3.788 0.577 1.00 0.53 C ATOM 184 O GLN A 11 90.853 4.093 -0.264 1.00 0.51 O ATOM 185 CB GLN A 11 87.918 2.817 -0.388 1.00 0.73 C ATOM 186 CG GLN A 11 88.179 3.591 -1.671 1.00 0.99 C ATOM 187 CD GLN A 11 87.088 3.388 -2.705 1.00 1.76 C ATOM 188 OE1 GLN A 11 86.725 2.257 -3.025 1.00 2.44 O ATOM 189 NE2 GLN A 11 86.561 4.486 -3.234 1.00 2.48 N ATOM 0 H GLN A 11 87.833 1.836 1.882 1.00 0.61 H new ATOM 0 HA GLN A 11 89.783 1.774 -0.105 1.00 0.59 H new ATOM 0 HB2 GLN A 11 87.425 1.877 -0.636 1.00 0.73 H new ATOM 0 HB3 GLN A 11 87.226 3.386 0.234 1.00 0.73 H new ATOM 0 HG2 GLN A 11 88.263 4.653 -1.440 1.00 0.99 H new ATOM 0 HG3 GLN A 11 89.135 3.280 -2.091 1.00 0.99 H new ATOM 0 HE21 GLN A 11 86.893 5.404 -2.939 1.00 2.48 H new ATOM 0 HE22 GLN A 11 85.824 4.411 -3.936 1.00 2.48 H new ATOM 198 N ASN A 12 89.756 4.528 1.655 1.00 0.55 N ATOM 199 CA ASN A 12 90.477 5.770 1.895 1.00 0.56 C ATOM 200 C ASN A 12 91.972 5.520 1.810 1.00 0.49 C ATOM 201 O ASN A 12 92.729 6.362 1.327 1.00 0.49 O ATOM 202 CB ASN A 12 90.116 6.342 3.268 1.00 0.65 C ATOM 203 CG ASN A 12 90.055 7.858 3.268 1.00 1.21 C ATOM 204 OD1 ASN A 12 89.123 8.452 3.809 1.00 2.02 O ATOM 205 ND2 ASN A 12 91.050 8.492 2.657 1.00 1.73 N ATOM 0 H ASN A 12 89.067 4.290 2.369 1.00 0.55 H new ATOM 0 HA ASN A 12 90.191 6.495 1.133 1.00 0.56 H new ATOM 0 HB2 ASN A 12 89.152 5.943 3.582 1.00 0.65 H new ATOM 0 HB3 ASN A 12 90.852 6.011 4.001 1.00 0.65 H new ATOM 0 HD21 ASN A 12 91.061 9.511 2.624 1.00 1.73 H new ATOM 0 HD22 ASN A 12 91.803 7.959 2.221 1.00 1.73 H new ATOM 212 N ALA A 13 92.388 4.348 2.269 1.00 0.43 N ATOM 213 CA ALA A 13 93.789 3.975 2.231 1.00 0.37 C ATOM 214 C ALA A 13 94.340 4.088 0.814 1.00 0.33 C ATOM 215 O ALA A 13 95.430 4.617 0.610 1.00 0.32 O ATOM 216 CB ALA A 13 93.970 2.561 2.761 1.00 0.37 C ATOM 0 H ALA A 13 91.773 3.641 2.672 1.00 0.43 H new ATOM 0 HA ALA A 13 94.346 4.662 2.868 1.00 0.37 H new ATOM 0 HB1 ALA A 13 95.026 2.292 2.727 1.00 0.37 H new ATOM 0 HB2 ALA A 13 93.615 2.510 3.790 1.00 0.37 H new ATOM 0 HB3 ALA A 13 93.399 1.866 2.146 1.00 0.37 H new ATOM 222 N PHE A 14 93.606 3.558 -0.166 1.00 0.32 N ATOM 223 CA PHE A 14 94.065 3.573 -1.552 1.00 0.32 C ATOM 224 C PHE A 14 94.401 4.971 -2.033 1.00 0.34 C ATOM 225 O PHE A 14 95.508 5.217 -2.483 1.00 0.35 O ATOM 226 CB PHE A 14 92.981 3.002 -2.458 1.00 0.35 C ATOM 227 CG PHE A 14 93.411 2.848 -3.889 1.00 0.38 C ATOM 228 CD1 PHE A 14 93.502 3.954 -4.719 1.00 1.26 C ATOM 229 CD2 PHE A 14 93.722 1.600 -4.405 1.00 1.26 C ATOM 230 CE1 PHE A 14 93.894 3.819 -6.037 1.00 1.31 C ATOM 231 CE2 PHE A 14 94.115 1.458 -5.722 1.00 1.30 C ATOM 232 CZ PHE A 14 94.202 2.569 -6.539 1.00 0.59 C ATOM 0 H PHE A 14 92.697 3.116 -0.025 1.00 0.32 H new ATOM 0 HA PHE A 14 94.971 2.968 -1.594 1.00 0.32 H new ATOM 0 HB2 PHE A 14 92.673 2.030 -2.073 1.00 0.35 H new ATOM 0 HB3 PHE A 14 92.107 3.652 -2.418 1.00 0.35 H new ATOM 0 HD1 PHE A 14 93.264 4.933 -4.331 1.00 1.26 H new ATOM 0 HD2 PHE A 14 93.656 0.728 -3.771 1.00 1.26 H new ATOM 0 HE1 PHE A 14 93.960 4.689 -6.674 1.00 1.31 H new ATOM 0 HE2 PHE A 14 94.354 0.480 -6.112 1.00 1.30 H new ATOM 0 HZ PHE A 14 94.510 2.461 -7.568 1.00 0.59 H new ATOM 242 N TRP A 15 93.445 5.877 -1.949 1.00 0.38 N ATOM 243 CA TRP A 15 93.669 7.251 -2.399 1.00 0.44 C ATOM 244 C TRP A 15 94.841 7.886 -1.655 1.00 0.40 C ATOM 245 O TRP A 15 95.790 8.373 -2.266 1.00 0.50 O ATOM 246 CB TRP A 15 92.410 8.087 -2.206 1.00 0.55 C ATOM 247 CG TRP A 15 91.643 8.295 -3.474 1.00 0.72 C ATOM 248 CD1 TRP A 15 91.419 7.374 -4.457 1.00 0.91 C ATOM 249 CD2 TRP A 15 91.003 9.501 -3.898 1.00 1.18 C ATOM 250 NE1 TRP A 15 90.673 7.933 -5.465 1.00 1.31 N ATOM 251 CE2 TRP A 15 90.403 9.239 -5.145 1.00 1.53 C ATOM 252 CE3 TRP A 15 90.877 10.776 -3.342 1.00 1.50 C ATOM 253 CZ2 TRP A 15 89.686 10.207 -5.843 1.00 2.11 C ATOM 254 CZ3 TRP A 15 90.165 11.737 -4.037 1.00 2.10 C ATOM 255 CH2 TRP A 15 89.577 11.447 -5.276 1.00 2.38 C ATOM 0 H TRP A 15 92.512 5.696 -1.578 1.00 0.38 H new ATOM 0 HA TRP A 15 93.913 7.222 -3.461 1.00 0.44 H new ATOM 0 HB2 TRP A 15 91.766 7.599 -1.475 1.00 0.55 H new ATOM 0 HB3 TRP A 15 92.685 9.057 -1.792 1.00 0.55 H new ATOM 0 HD1 TRP A 15 91.776 6.355 -4.444 1.00 0.91 H new ATOM 0 HE1 TRP A 15 90.369 7.455 -6.313 1.00 1.31 H new ATOM 0 HE3 TRP A 15 91.327 11.007 -2.388 1.00 1.50 H new ATOM 0 HZ2 TRP A 15 89.232 9.987 -6.798 1.00 2.11 H new ATOM 0 HZ3 TRP A 15 90.060 12.727 -3.618 1.00 2.10 H new ATOM 0 HH2 TRP A 15 89.027 12.219 -5.794 1.00 2.38 H new ATOM 266 N GLU A 16 94.772 7.849 -0.333 1.00 0.36 N ATOM 267 CA GLU A 16 95.830 8.388 0.519 1.00 0.37 C ATOM 268 C GLU A 16 97.175 7.736 0.184 1.00 0.37 C ATOM 269 O GLU A 16 98.236 8.343 0.336 1.00 0.59 O ATOM 270 CB GLU A 16 95.490 8.166 1.994 1.00 0.44 C ATOM 271 CG GLU A 16 94.512 9.188 2.551 1.00 1.26 C ATOM 272 CD GLU A 16 95.058 9.923 3.759 1.00 1.94 C ATOM 273 OE1 GLU A 16 95.070 9.331 4.859 1.00 2.53 O ATOM 274 OE2 GLU A 16 95.475 11.091 3.605 1.00 2.64 O ATOM 0 H GLU A 16 93.987 7.448 0.181 1.00 0.36 H new ATOM 0 HA GLU A 16 95.908 9.459 0.334 1.00 0.37 H new ATOM 0 HB2 GLU A 16 95.069 7.168 2.115 1.00 0.44 H new ATOM 0 HB3 GLU A 16 96.409 8.198 2.579 1.00 0.44 H new ATOM 0 HG2 GLU A 16 94.265 9.910 1.773 1.00 1.26 H new ATOM 0 HG3 GLU A 16 93.585 8.685 2.825 1.00 1.26 H new ATOM 281 N ILE A 17 97.092 6.514 -0.336 1.00 0.33 N ATOM 282 CA ILE A 17 98.275 5.777 -0.767 1.00 0.33 C ATOM 283 C ILE A 17 98.756 6.292 -2.123 1.00 0.30 C ATOM 284 O ILE A 17 99.933 6.585 -2.308 1.00 0.33 O ATOM 285 CB ILE A 17 98.025 4.255 -0.847 1.00 0.39 C ATOM 286 CG1 ILE A 17 97.948 3.660 0.560 1.00 0.45 C ATOM 287 CG2 ILE A 17 99.131 3.574 -1.646 1.00 0.54 C ATOM 288 CD1 ILE A 17 97.114 2.401 0.641 1.00 1.13 C ATOM 0 H ILE A 17 96.214 6.012 -0.469 1.00 0.33 H new ATOM 0 HA ILE A 17 99.045 5.945 -0.014 1.00 0.33 H new ATOM 0 HB ILE A 17 97.076 4.085 -1.355 1.00 0.39 H new ATOM 0 HG12 ILE A 17 98.957 3.440 0.908 1.00 0.45 H new ATOM 0 HG13 ILE A 17 97.532 4.405 1.238 1.00 0.45 H new ATOM 0 HG21 ILE A 17 98.939 2.502 -1.692 1.00 0.54 H new ATOM 0 HG22 ILE A 17 99.154 3.983 -2.656 1.00 0.54 H new ATOM 0 HG23 ILE A 17 100.091 3.750 -1.161 1.00 0.54 H new ATOM 0 HD11 ILE A 17 97.105 2.036 1.668 1.00 1.13 H new ATOM 0 HD12 ILE A 17 96.094 2.619 0.324 1.00 1.13 H new ATOM 0 HD13 ILE A 17 97.541 1.639 -0.011 1.00 1.13 H new ATOM 300 N LEU A 18 97.820 6.377 -3.066 1.00 0.31 N ATOM 301 CA LEU A 18 98.097 6.834 -4.424 1.00 0.37 C ATOM 302 C LEU A 18 98.483 8.303 -4.442 1.00 0.40 C ATOM 303 O LEU A 18 99.275 8.742 -5.275 1.00 0.55 O ATOM 304 CB LEU A 18 96.855 6.633 -5.300 1.00 0.41 C ATOM 305 CG LEU A 18 96.796 5.310 -6.065 1.00 0.76 C ATOM 306 CD1 LEU A 18 97.927 5.227 -7.078 1.00 0.79 C ATOM 307 CD2 LEU A 18 96.844 4.135 -5.102 1.00 1.57 C ATOM 0 H LEU A 18 96.843 6.129 -2.908 1.00 0.31 H new ATOM 0 HA LEU A 18 98.931 6.249 -4.812 1.00 0.37 H new ATOM 0 HB2 LEU A 18 95.970 6.707 -4.668 1.00 0.41 H new ATOM 0 HB3 LEU A 18 96.802 7.451 -6.019 1.00 0.41 H new ATOM 0 HG LEU A 18 95.852 5.267 -6.608 1.00 0.76 H new ATOM 0 HD11 LEU A 18 97.868 4.279 -7.612 1.00 0.79 H new ATOM 0 HD12 LEU A 18 97.841 6.049 -7.788 1.00 0.79 H new ATOM 0 HD13 LEU A 18 98.884 5.293 -6.561 1.00 0.79 H new ATOM 0 HD21 LEU A 18 96.801 3.202 -5.664 1.00 1.57 H new ATOM 0 HD22 LEU A 18 97.771 4.171 -4.530 1.00 1.57 H new ATOM 0 HD23 LEU A 18 95.995 4.188 -4.421 1.00 1.57 H new ATOM 319 N HIS A 19 97.903 9.060 -3.527 1.00 0.39 N ATOM 320 CA HIS A 19 98.171 10.481 -3.441 1.00 0.54 C ATOM 321 C HIS A 19 99.515 10.738 -2.779 1.00 0.58 C ATOM 322 O HIS A 19 100.389 11.373 -3.369 1.00 0.91 O ATOM 323 CB HIS A 19 97.059 11.184 -2.659 1.00 0.67 C ATOM 324 CG HIS A 19 96.668 12.514 -3.227 1.00 1.20 C ATOM 325 ND1 HIS A 19 96.651 12.781 -4.581 1.00 1.98 N ATOM 326 CD2 HIS A 19 96.271 13.657 -2.617 1.00 1.86 C ATOM 327 CE1 HIS A 19 96.263 14.029 -4.778 1.00 2.38 C ATOM 328 NE2 HIS A 19 96.026 14.581 -3.603 1.00 2.26 N ATOM 0 H HIS A 19 97.242 8.711 -2.833 1.00 0.39 H new ATOM 0 HA HIS A 19 98.202 10.883 -4.454 1.00 0.54 H new ATOM 0 HB2 HIS A 19 96.181 10.538 -2.634 1.00 0.67 H new ATOM 0 HB3 HIS A 19 97.384 11.321 -1.628 1.00 0.67 H new ATOM 0 HD2 HIS A 19 96.167 13.812 -1.553 1.00 1.86 H new ATOM 0 HE1 HIS A 19 96.158 14.514 -5.737 1.00 2.38 H new ATOM 0 HE2 HIS A 19 95.712 15.539 -3.452 1.00 2.26 H new ATOM 337 N LEU A 20 99.659 10.264 -1.535 1.00 0.41 N ATOM 338 CA LEU A 20 100.882 10.462 -0.750 1.00 0.43 C ATOM 339 C LEU A 20 101.763 11.576 -1.321 1.00 0.41 C ATOM 340 O LEU A 20 102.920 11.356 -1.700 1.00 0.42 O ATOM 341 CB LEU A 20 101.685 9.162 -0.603 1.00 0.45 C ATOM 342 CG LEU A 20 101.134 8.152 0.412 1.00 0.51 C ATOM 343 CD1 LEU A 20 102.184 7.100 0.732 1.00 0.82 C ATOM 344 CD2 LEU A 20 100.683 8.852 1.687 1.00 0.83 C ATOM 0 H LEU A 20 98.935 9.736 -1.048 1.00 0.41 H new ATOM 0 HA LEU A 20 100.558 10.773 0.243 1.00 0.43 H new ATOM 0 HB2 LEU A 20 101.739 8.677 -1.578 1.00 0.45 H new ATOM 0 HB3 LEU A 20 102.705 9.417 -0.317 1.00 0.45 H new ATOM 0 HG LEU A 20 100.267 7.662 -0.032 1.00 0.51 H new ATOM 0 HD11 LEU A 20 101.780 6.390 1.453 1.00 0.82 H new ATOM 0 HD12 LEU A 20 102.460 6.572 -0.181 1.00 0.82 H new ATOM 0 HD13 LEU A 20 103.066 7.583 1.153 1.00 0.82 H new ATOM 0 HD21 LEU A 20 100.297 8.114 2.390 1.00 0.83 H new ATOM 0 HD22 LEU A 20 101.529 9.372 2.135 1.00 0.83 H new ATOM 0 HD23 LEU A 20 99.900 9.572 1.449 1.00 0.83 H new ATOM 356 N PRO A 21 101.233 12.809 -1.373 1.00 0.48 N ATOM 357 CA PRO A 21 101.987 13.949 -1.877 1.00 0.50 C ATOM 358 C PRO A 21 103.211 14.182 -1.015 1.00 0.53 C ATOM 359 O PRO A 21 103.134 14.892 -0.015 1.00 0.65 O ATOM 360 CB PRO A 21 101.010 15.128 -1.765 1.00 0.66 C ATOM 361 CG PRO A 21 99.662 14.509 -1.615 1.00 0.72 C ATOM 362 CD PRO A 21 99.885 13.195 -0.923 1.00 0.63 C ATOM 0 HA PRO A 21 102.344 13.805 -2.897 1.00 0.50 H new ATOM 0 HB2 PRO A 21 101.251 15.758 -0.909 1.00 0.66 H new ATOM 0 HB3 PRO A 21 101.055 15.762 -2.651 1.00 0.66 H new ATOM 0 HG2 PRO A 21 99.001 15.150 -1.032 1.00 0.72 H new ATOM 0 HG3 PRO A 21 99.189 14.363 -2.586 1.00 0.72 H new ATOM 0 HD2 PRO A 21 99.835 13.296 0.161 1.00 0.63 H new ATOM 0 HD3 PRO A 21 99.137 12.456 -1.209 1.00 0.63 H new ATOM 370 N ASN A 22 104.337 13.589 -1.426 1.00 0.55 N ATOM 371 CA ASN A 22 105.624 13.724 -0.706 1.00 0.72 C ATOM 372 C ASN A 22 106.304 12.372 -0.543 1.00 0.72 C ATOM 373 O ASN A 22 107.401 12.280 0.009 1.00 1.18 O ATOM 374 CB ASN A 22 105.460 14.361 0.682 1.00 0.90 C ATOM 375 CG ASN A 22 105.506 15.876 0.634 1.00 1.70 C ATOM 376 OD1 ASN A 22 105.451 16.506 1.801 1.00 2.57 O flip ATOM 377 ND2 ASN A 22 105.589 16.474 -0.439 1.00 2.15 N flip ATOM 0 H ASN A 22 104.390 13.004 -2.260 1.00 0.55 H new ATOM 0 HA ASN A 22 106.241 14.382 -1.318 1.00 0.72 H new ATOM 0 HB2 ASN A 22 104.511 14.043 1.115 1.00 0.90 H new ATOM 0 HB3 ASN A 22 106.249 13.997 1.341 1.00 0.90 H new ATOM 0 HD21 ASN A 22 105.629 15.950 -1.313 1.00 2.15 H new ATOM 0 HD22 ASN A 22 105.618 17.493 -0.454 1.00 2.15 H new ATOM 384 N LEU A 23 105.658 11.332 -1.044 1.00 0.45 N ATOM 385 CA LEU A 23 106.204 9.993 -0.974 1.00 0.42 C ATOM 386 C LEU A 23 106.544 9.524 -2.370 1.00 0.38 C ATOM 387 O LEU A 23 105.835 9.847 -3.324 1.00 0.44 O ATOM 388 CB LEU A 23 105.199 9.031 -0.334 1.00 0.44 C ATOM 389 CG LEU A 23 105.684 7.584 -0.162 1.00 0.49 C ATOM 390 CD1 LEU A 23 105.641 7.175 1.300 1.00 0.66 C ATOM 391 CD2 LEU A 23 104.842 6.627 -0.993 1.00 0.68 C ATOM 0 H LEU A 23 104.750 11.394 -1.505 1.00 0.45 H new ATOM 0 HA LEU A 23 107.103 10.008 -0.358 1.00 0.42 H new ATOM 0 HB2 LEU A 23 104.922 9.421 0.645 1.00 0.44 H new ATOM 0 HB3 LEU A 23 104.294 9.022 -0.941 1.00 0.44 H new ATOM 0 HG LEU A 23 106.715 7.533 -0.512 1.00 0.49 H new ATOM 0 HD11 LEU A 23 105.988 6.147 1.401 1.00 0.66 H new ATOM 0 HD12 LEU A 23 106.286 7.834 1.881 1.00 0.66 H new ATOM 0 HD13 LEU A 23 104.618 7.250 1.669 1.00 0.66 H new ATOM 0 HD21 LEU A 23 105.205 5.609 -0.854 1.00 0.68 H new ATOM 0 HD22 LEU A 23 103.801 6.688 -0.675 1.00 0.68 H new ATOM 0 HD23 LEU A 23 104.916 6.898 -2.046 1.00 0.68 H new ATOM 403 N ASN A 24 107.602 8.738 -2.496 1.00 0.36 N ATOM 404 CA ASN A 24 107.969 8.215 -3.799 1.00 0.40 C ATOM 405 C ASN A 24 106.751 7.516 -4.376 1.00 0.34 C ATOM 406 O ASN A 24 106.301 6.511 -3.835 1.00 0.32 O ATOM 407 CB ASN A 24 109.143 7.240 -3.683 1.00 0.52 C ATOM 408 CG ASN A 24 110.454 7.864 -4.116 1.00 1.00 C ATOM 409 OD1 ASN A 24 110.813 8.955 -3.673 1.00 1.88 O ATOM 410 ND2 ASN A 24 111.177 7.172 -4.988 1.00 1.40 N ATOM 0 H ASN A 24 108.210 8.454 -1.728 1.00 0.36 H new ATOM 0 HA ASN A 24 108.286 9.027 -4.453 1.00 0.40 H new ATOM 0 HB2 ASN A 24 109.229 6.899 -2.651 1.00 0.52 H new ATOM 0 HB3 ASN A 24 108.943 6.360 -4.294 1.00 0.52 H new ATOM 0 HD21 ASN A 24 112.069 7.541 -5.317 1.00 1.40 H new ATOM 0 HD22 ASN A 24 110.840 6.271 -5.329 1.00 1.40 H new ATOM 417 N GLU A 25 106.187 8.049 -5.450 1.00 0.37 N ATOM 418 CA GLU A 25 105.000 7.450 -6.038 1.00 0.35 C ATOM 419 C GLU A 25 105.245 5.975 -6.375 1.00 0.33 C ATOM 420 O GLU A 25 104.311 5.175 -6.424 1.00 0.32 O ATOM 421 CB GLU A 25 104.567 8.273 -7.248 1.00 0.42 C ATOM 422 CG GLU A 25 105.425 8.052 -8.482 1.00 1.09 C ATOM 423 CD GLU A 25 105.498 9.278 -9.371 1.00 2.06 C ATOM 424 OE1 GLU A 25 104.542 10.083 -9.353 1.00 2.77 O ATOM 425 OE2 GLU A 25 106.510 9.434 -10.086 1.00 2.81 O ATOM 0 H GLU A 25 106.527 8.884 -5.926 1.00 0.37 H new ATOM 0 HA GLU A 25 104.181 7.463 -5.319 1.00 0.35 H new ATOM 0 HB2 GLU A 25 103.532 8.030 -7.489 1.00 0.42 H new ATOM 0 HB3 GLU A 25 104.593 9.330 -6.984 1.00 0.42 H new ATOM 0 HG2 GLU A 25 106.432 7.771 -8.174 1.00 1.09 H new ATOM 0 HG3 GLU A 25 105.022 7.216 -9.055 1.00 1.09 H new ATOM 432 N GLU A 26 106.517 5.614 -6.536 1.00 0.37 N ATOM 433 CA GLU A 26 106.906 4.228 -6.784 1.00 0.39 C ATOM 434 C GLU A 26 106.717 3.434 -5.489 1.00 0.33 C ATOM 435 O GLU A 26 106.387 2.243 -5.494 1.00 0.34 O ATOM 436 CB GLU A 26 108.363 4.148 -7.248 1.00 0.47 C ATOM 437 CG GLU A 26 108.857 2.726 -7.464 1.00 1.42 C ATOM 438 CD GLU A 26 110.363 2.650 -7.620 1.00 1.82 C ATOM 439 OE1 GLU A 26 111.065 3.498 -7.030 1.00 2.54 O ATOM 440 OE2 GLU A 26 110.841 1.741 -8.332 1.00 2.15 O ATOM 0 H GLU A 26 107.300 6.267 -6.499 1.00 0.37 H new ATOM 0 HA GLU A 26 106.283 3.809 -7.574 1.00 0.39 H new ATOM 0 HB2 GLU A 26 108.470 4.706 -8.178 1.00 0.47 H new ATOM 0 HB3 GLU A 26 108.998 4.636 -6.509 1.00 0.47 H new ATOM 0 HG2 GLU A 26 108.551 2.107 -6.621 1.00 1.42 H new ATOM 0 HG3 GLU A 26 108.382 2.311 -8.353 1.00 1.42 H new ATOM 447 N GLN A 27 106.839 4.162 -4.380 1.00 0.29 N ATOM 448 CA GLN A 27 106.604 3.607 -3.060 1.00 0.27 C ATOM 449 C GLN A 27 105.100 3.457 -2.886 1.00 0.23 C ATOM 450 O GLN A 27 104.612 2.463 -2.347 1.00 0.27 O ATOM 451 CB GLN A 27 107.191 4.506 -1.965 1.00 0.28 C ATOM 452 CG GLN A 27 108.498 3.989 -1.388 1.00 0.53 C ATOM 453 CD GLN A 27 108.311 2.740 -0.550 1.00 1.15 C ATOM 454 OE1 GLN A 27 107.475 1.891 -0.859 1.00 2.05 O ATOM 455 NE2 GLN A 27 109.090 2.621 0.519 1.00 1.85 N ATOM 0 H GLN A 27 107.102 5.147 -4.377 1.00 0.29 H new ATOM 0 HA GLN A 27 107.098 2.639 -2.970 1.00 0.27 H new ATOM 0 HB2 GLN A 27 107.354 5.503 -2.374 1.00 0.28 H new ATOM 0 HB3 GLN A 27 106.463 4.606 -1.160 1.00 0.28 H new ATOM 0 HG2 GLN A 27 109.191 3.776 -2.202 1.00 0.53 H new ATOM 0 HG3 GLN A 27 108.954 4.768 -0.777 1.00 0.53 H new ATOM 0 HE21 GLN A 27 109.770 3.349 0.738 1.00 1.85 H new ATOM 0 HE22 GLN A 27 109.008 1.802 1.121 1.00 1.85 H new ATOM 464 N ARG A 28 104.368 4.455 -3.396 1.00 0.22 N ATOM 465 CA ARG A 28 102.913 4.443 -3.350 1.00 0.25 C ATOM 466 C ARG A 28 102.407 3.191 -4.051 1.00 0.28 C ATOM 467 O ARG A 28 101.661 2.402 -3.475 1.00 0.46 O ATOM 468 CB ARG A 28 102.333 5.690 -4.035 1.00 0.30 C ATOM 469 CG ARG A 28 102.465 6.967 -3.218 1.00 0.32 C ATOM 470 CD ARG A 28 101.550 8.069 -3.743 1.00 0.38 C ATOM 471 NE ARG A 28 102.301 9.189 -4.306 1.00 0.76 N ATOM 472 CZ ARG A 28 102.270 9.545 -5.590 1.00 0.85 C ATOM 473 NH1 ARG A 28 101.546 8.859 -6.468 1.00 1.61 N ATOM 474 NH2 ARG A 28 102.971 10.593 -5.999 1.00 1.12 N ATOM 0 H ARG A 28 104.767 5.280 -3.845 1.00 0.22 H new ATOM 0 HA ARG A 28 102.592 4.446 -2.308 1.00 0.25 H new ATOM 0 HB2 ARG A 28 102.834 5.831 -4.993 1.00 0.30 H new ATOM 0 HB3 ARG A 28 101.279 5.516 -4.249 1.00 0.30 H new ATOM 0 HG2 ARG A 28 102.223 6.759 -2.176 1.00 0.32 H new ATOM 0 HG3 ARG A 28 103.499 7.310 -3.243 1.00 0.32 H new ATOM 0 HD2 ARG A 28 100.889 7.657 -4.506 1.00 0.38 H new ATOM 0 HD3 ARG A 28 100.916 8.429 -2.933 1.00 0.38 H new ATOM 0 HE ARG A 28 102.888 9.734 -3.675 1.00 0.76 H new ATOM 0 HH11 ARG A 28 101.006 8.050 -6.162 1.00 1.61 H new ATOM 0 HH12 ARG A 28 101.531 9.142 -7.448 1.00 1.61 H new ATOM 0 HH21 ARG A 28 103.531 11.124 -5.332 1.00 1.12 H new ATOM 0 HH22 ARG A 28 102.950 10.869 -6.981 1.00 1.12 H new ATOM 488 N ASN A 29 102.838 3.012 -5.301 1.00 0.27 N ATOM 489 CA ASN A 29 102.451 1.850 -6.090 1.00 0.31 C ATOM 490 C ASN A 29 102.718 0.565 -5.319 1.00 0.28 C ATOM 491 O ASN A 29 101.837 -0.286 -5.188 1.00 0.30 O ATOM 492 CB ASN A 29 103.214 1.833 -7.415 1.00 0.39 C ATOM 493 CG ASN A 29 102.487 1.053 -8.493 1.00 0.66 C ATOM 494 OD1 ASN A 29 101.285 1.223 -8.695 1.00 1.44 O ATOM 495 ND2 ASN A 29 103.216 0.190 -9.192 1.00 1.33 N ATOM 0 H ASN A 29 103.457 3.661 -5.786 1.00 0.27 H new ATOM 0 HA ASN A 29 101.383 1.916 -6.296 1.00 0.31 H new ATOM 0 HB2 ASN A 29 103.370 2.857 -7.754 1.00 0.39 H new ATOM 0 HB3 ASN A 29 104.200 1.396 -7.257 1.00 0.39 H new ATOM 0 HD21 ASN A 29 102.782 -0.364 -9.930 1.00 1.33 H new ATOM 0 HD22 ASN A 29 104.210 0.081 -8.990 1.00 1.33 H new ATOM 502 N GLY A 30 103.936 0.432 -4.793 1.00 0.27 N ATOM 503 CA GLY A 30 104.274 -0.755 -4.026 1.00 0.28 C ATOM 504 C GLY A 30 103.284 -0.997 -2.901 1.00 0.23 C ATOM 505 O GLY A 30 102.929 -2.141 -2.602 1.00 0.25 O ATOM 0 H GLY A 30 104.686 1.117 -4.883 1.00 0.27 H new ATOM 0 HA2 GLY A 30 104.293 -1.622 -4.687 1.00 0.28 H new ATOM 0 HA3 GLY A 30 105.276 -0.647 -3.612 1.00 0.28 H new ATOM 509 N PHE A 31 102.826 0.092 -2.289 1.00 0.22 N ATOM 510 CA PHE A 31 101.861 0.012 -1.200 1.00 0.24 C ATOM 511 C PHE A 31 100.519 -0.513 -1.709 1.00 0.25 C ATOM 512 O PHE A 31 99.789 -1.188 -0.983 1.00 0.30 O ATOM 513 CB PHE A 31 101.681 1.389 -0.547 1.00 0.27 C ATOM 514 CG PHE A 31 102.723 1.703 0.492 1.00 0.26 C ATOM 515 CD1 PHE A 31 103.096 0.747 1.420 1.00 1.25 C ATOM 516 CD2 PHE A 31 103.327 2.953 0.544 1.00 1.18 C ATOM 517 CE1 PHE A 31 104.050 1.024 2.380 1.00 1.27 C ATOM 518 CE2 PHE A 31 104.282 3.236 1.503 1.00 1.21 C ATOM 519 CZ PHE A 31 104.643 2.271 2.422 1.00 0.40 C ATOM 0 H PHE A 31 103.109 1.042 -2.531 1.00 0.22 H new ATOM 0 HA PHE A 31 102.242 -0.683 -0.452 1.00 0.24 H new ATOM 0 HB2 PHE A 31 101.709 2.156 -1.321 1.00 0.27 H new ATOM 0 HB3 PHE A 31 100.694 1.437 -0.086 1.00 0.27 H new ATOM 0 HD1 PHE A 31 102.635 -0.229 1.394 1.00 1.25 H new ATOM 0 HD2 PHE A 31 103.048 3.712 -0.172 1.00 1.18 H new ATOM 0 HE1 PHE A 31 104.332 0.267 3.097 1.00 1.27 H new ATOM 0 HE2 PHE A 31 104.745 4.211 1.533 1.00 1.21 H new ATOM 0 HZ PHE A 31 105.388 2.491 3.173 1.00 0.40 H new ATOM 529 N ILE A 32 100.205 -0.197 -2.964 1.00 0.28 N ATOM 530 CA ILE A 32 98.950 -0.638 -3.575 1.00 0.33 C ATOM 531 C ILE A 32 98.959 -2.140 -3.826 1.00 0.31 C ATOM 532 O ILE A 32 97.987 -2.835 -3.534 1.00 0.35 O ATOM 533 CB ILE A 32 98.660 0.069 -4.919 1.00 0.40 C ATOM 534 CG1 ILE A 32 99.219 1.492 -4.927 1.00 0.67 C ATOM 535 CG2 ILE A 32 97.163 0.083 -5.192 1.00 0.76 C ATOM 536 CD1 ILE A 32 98.917 2.253 -6.201 1.00 1.01 C ATOM 0 H ILE A 32 100.799 0.361 -3.577 1.00 0.28 H new ATOM 0 HA ILE A 32 98.169 -0.375 -2.862 1.00 0.33 H new ATOM 0 HB ILE A 32 99.158 -0.490 -5.711 1.00 0.40 H new ATOM 0 HG12 ILE A 32 98.807 2.040 -4.080 1.00 0.67 H new ATOM 0 HG13 ILE A 32 100.299 1.450 -4.785 1.00 0.67 H new ATOM 0 HG21 ILE A 32 96.971 0.583 -6.141 1.00 0.76 H new ATOM 0 HG22 ILE A 32 96.792 -0.941 -5.240 1.00 0.76 H new ATOM 0 HG23 ILE A 32 96.652 0.617 -4.391 1.00 0.76 H new ATOM 0 HD11 ILE A 32 99.343 3.254 -6.137 1.00 1.01 H new ATOM 0 HD12 ILE A 32 99.352 1.727 -7.051 1.00 1.01 H new ATOM 0 HD13 ILE A 32 97.838 2.326 -6.334 1.00 1.01 H new ATOM 548 N GLN A 33 100.063 -2.635 -4.374 1.00 0.29 N ATOM 549 CA GLN A 33 100.193 -4.058 -4.671 1.00 0.30 C ATOM 550 C GLN A 33 100.116 -4.889 -3.395 1.00 0.25 C ATOM 551 O GLN A 33 99.348 -5.854 -3.316 1.00 0.27 O ATOM 552 CB GLN A 33 101.513 -4.331 -5.393 1.00 0.33 C ATOM 553 CG GLN A 33 101.819 -3.334 -6.499 1.00 1.05 C ATOM 554 CD GLN A 33 102.676 -3.929 -7.599 1.00 1.63 C ATOM 555 OE1 GLN A 33 102.720 -5.146 -7.779 1.00 2.49 O ATOM 556 NE2 GLN A 33 103.363 -3.070 -8.343 1.00 1.80 N ATOM 0 H GLN A 33 100.879 -2.075 -4.621 1.00 0.29 H new ATOM 0 HA GLN A 33 99.366 -4.345 -5.320 1.00 0.30 H new ATOM 0 HB2 GLN A 33 102.325 -4.315 -4.666 1.00 0.33 H new ATOM 0 HB3 GLN A 33 101.485 -5.335 -5.817 1.00 0.33 H new ATOM 0 HG2 GLN A 33 100.884 -2.973 -6.927 1.00 1.05 H new ATOM 0 HG3 GLN A 33 102.329 -2.470 -6.073 1.00 1.05 H new ATOM 0 HE21 GLN A 33 103.297 -2.069 -8.159 1.00 1.80 H new ATOM 0 HE22 GLN A 33 103.957 -3.411 -9.099 1.00 1.80 H new ATOM 565 N SER A 34 100.903 -4.503 -2.393 1.00 0.22 N ATOM 566 CA SER A 34 100.912 -5.212 -1.118 1.00 0.20 C ATOM 567 C SER A 34 99.556 -5.095 -0.434 1.00 0.18 C ATOM 568 O SER A 34 99.073 -6.042 0.186 1.00 0.20 O ATOM 569 CB SER A 34 102.005 -4.653 -0.205 1.00 0.21 C ATOM 570 OG SER A 34 101.931 -5.226 1.089 1.00 0.68 O ATOM 0 H SER A 34 101.539 -3.707 -2.440 1.00 0.22 H new ATOM 0 HA SER A 34 101.118 -6.264 -1.313 1.00 0.20 H new ATOM 0 HB2 SER A 34 102.984 -4.854 -0.640 1.00 0.21 H new ATOM 0 HB3 SER A 34 101.904 -3.570 -0.133 1.00 0.21 H new ATOM 0 HG SER A 34 102.827 -5.260 1.483 1.00 0.68 H new ATOM 576 N LEU A 35 98.949 -3.922 -0.559 1.00 0.17 N ATOM 577 CA LEU A 35 97.646 -3.659 0.038 1.00 0.18 C ATOM 578 C LEU A 35 96.545 -4.434 -0.679 1.00 0.21 C ATOM 579 O LEU A 35 95.728 -5.097 -0.040 1.00 0.28 O ATOM 580 CB LEU A 35 97.339 -2.161 -0.018 1.00 0.22 C ATOM 581 CG LEU A 35 95.906 -1.784 0.354 1.00 0.22 C ATOM 582 CD1 LEU A 35 95.515 -2.448 1.662 1.00 0.26 C ATOM 583 CD2 LEU A 35 95.755 -0.274 0.450 1.00 0.28 C ATOM 0 H LEU A 35 99.341 -3.133 -1.072 1.00 0.17 H new ATOM 0 HA LEU A 35 97.678 -3.988 1.077 1.00 0.18 H new ATOM 0 HB2 LEU A 35 98.022 -1.640 0.652 1.00 0.22 H new ATOM 0 HB3 LEU A 35 97.544 -1.800 -1.026 1.00 0.22 H new ATOM 0 HG LEU A 35 95.237 -2.139 -0.430 1.00 0.22 H new ATOM 0 HD11 LEU A 35 94.492 -2.173 1.918 1.00 0.26 H new ATOM 0 HD12 LEU A 35 95.584 -3.531 1.555 1.00 0.26 H new ATOM 0 HD13 LEU A 35 96.188 -2.118 2.453 1.00 0.26 H new ATOM 0 HD21 LEU A 35 94.727 -0.027 0.716 1.00 0.28 H new ATOM 0 HD22 LEU A 35 96.430 0.111 1.214 1.00 0.28 H new ATOM 0 HD23 LEU A 35 96.000 0.178 -0.511 1.00 0.28 H new ATOM 595 N LYS A 36 96.507 -4.333 -2.006 1.00 0.27 N ATOM 596 CA LYS A 36 95.475 -5.018 -2.774 1.00 0.34 C ATOM 597 C LYS A 36 95.490 -6.516 -2.490 1.00 0.38 C ATOM 598 O LYS A 36 94.493 -7.072 -2.029 1.00 0.64 O ATOM 599 CB LYS A 36 95.675 -4.773 -4.269 1.00 0.45 C ATOM 600 CG LYS A 36 94.572 -5.364 -5.133 1.00 1.14 C ATOM 601 CD LYS A 36 93.976 -4.325 -6.068 1.00 1.64 C ATOM 602 CE LYS A 36 94.578 -4.419 -7.460 1.00 2.43 C ATOM 603 NZ LYS A 36 94.170 -3.275 -8.321 1.00 3.20 N ATOM 0 H LYS A 36 97.168 -3.792 -2.563 1.00 0.27 H new ATOM 0 HA LYS A 36 94.508 -4.617 -2.472 1.00 0.34 H new ATOM 0 HB2 LYS A 36 95.731 -3.699 -4.449 1.00 0.45 H new ATOM 0 HB3 LYS A 36 96.631 -5.197 -4.574 1.00 0.45 H new ATOM 0 HG2 LYS A 36 94.971 -6.193 -5.717 1.00 1.14 H new ATOM 0 HG3 LYS A 36 93.788 -5.772 -4.495 1.00 1.14 H new ATOM 0 HD2 LYS A 36 92.896 -4.464 -6.127 1.00 1.64 H new ATOM 0 HD3 LYS A 36 94.148 -3.328 -5.663 1.00 1.64 H new ATOM 0 HE2 LYS A 36 95.665 -4.446 -7.384 1.00 2.43 H new ATOM 0 HE3 LYS A 36 94.268 -5.354 -7.927 1.00 2.43 H new ATOM 0 HZ1 LYS A 36 94.602 -3.377 -9.262 1.00 3.20 H new ATOM 0 HZ2 LYS A 36 93.134 -3.263 -8.415 1.00 3.20 H new ATOM 0 HZ3 LYS A 36 94.488 -2.384 -7.889 1.00 3.20 H new ATOM 617 N ASP A 37 96.606 -7.178 -2.788 1.00 0.34 N ATOM 618 CA ASP A 37 96.707 -8.620 -2.581 1.00 0.37 C ATOM 619 C ASP A 37 96.351 -9.012 -1.149 1.00 0.32 C ATOM 620 O ASP A 37 95.970 -10.153 -0.889 1.00 0.53 O ATOM 621 CB ASP A 37 98.120 -9.101 -2.914 1.00 0.47 C ATOM 622 CG ASP A 37 98.280 -9.456 -4.380 1.00 1.42 C ATOM 623 OD1 ASP A 37 97.254 -9.708 -5.045 1.00 2.20 O ATOM 624 OD2 ASP A 37 99.432 -9.481 -4.861 1.00 2.19 O ATOM 0 H ASP A 37 97.446 -6.743 -3.170 1.00 0.34 H new ATOM 0 HA ASP A 37 95.990 -9.100 -3.248 1.00 0.37 H new ATOM 0 HB2 ASP A 37 98.837 -8.323 -2.651 1.00 0.47 H new ATOM 0 HB3 ASP A 37 98.357 -9.973 -2.304 1.00 0.47 H new ATOM 629 N ASP A 38 96.474 -8.067 -0.223 1.00 0.32 N ATOM 630 CA ASP A 38 96.158 -8.332 1.175 1.00 0.40 C ATOM 631 C ASP A 38 95.341 -7.188 1.780 1.00 0.33 C ATOM 632 O ASP A 38 95.894 -6.161 2.173 1.00 0.34 O ATOM 633 CB ASP A 38 97.445 -8.539 1.973 1.00 0.51 C ATOM 634 CG ASP A 38 97.378 -9.761 2.869 1.00 0.72 C ATOM 635 OD1 ASP A 38 96.381 -9.901 3.609 1.00 1.36 O ATOM 636 OD2 ASP A 38 98.324 -10.576 2.833 1.00 1.37 O ATOM 0 H ASP A 38 96.789 -7.116 -0.414 1.00 0.32 H new ATOM 0 HA ASP A 38 95.557 -9.240 1.223 1.00 0.40 H new ATOM 0 HB2 ASP A 38 98.284 -8.642 1.285 1.00 0.51 H new ATOM 0 HB3 ASP A 38 97.638 -7.656 2.581 1.00 0.51 H new ATOM 641 N PRO A 39 94.007 -7.351 1.858 1.00 0.36 N ATOM 642 CA PRO A 39 93.113 -6.326 2.412 1.00 0.36 C ATOM 643 C PRO A 39 93.245 -6.185 3.925 1.00 0.34 C ATOM 644 O PRO A 39 93.053 -5.098 4.481 1.00 0.35 O ATOM 645 CB PRO A 39 91.718 -6.845 2.049 1.00 0.46 C ATOM 646 CG PRO A 39 91.881 -8.320 1.952 1.00 0.51 C ATOM 647 CD PRO A 39 93.264 -8.545 1.408 1.00 0.49 C ATOM 0 HA PRO A 39 93.339 -5.336 2.016 1.00 0.36 H new ATOM 0 HB2 PRO A 39 90.985 -6.576 2.809 1.00 0.46 H new ATOM 0 HB3 PRO A 39 91.370 -6.422 1.107 1.00 0.46 H new ATOM 0 HG2 PRO A 39 91.763 -8.791 2.928 1.00 0.51 H new ATOM 0 HG3 PRO A 39 91.127 -8.754 1.295 1.00 0.51 H new ATOM 0 HD2 PRO A 39 93.705 -9.463 1.797 1.00 0.49 H new ATOM 0 HD3 PRO A 39 93.260 -8.630 0.321 1.00 0.49 H new ATOM 655 N SER A 40 93.613 -7.282 4.577 1.00 0.34 N ATOM 656 CA SER A 40 93.805 -7.286 6.022 1.00 0.36 C ATOM 657 C SER A 40 95.059 -6.503 6.396 1.00 0.33 C ATOM 658 O SER A 40 95.306 -6.227 7.570 1.00 0.41 O ATOM 659 CB SER A 40 93.910 -8.723 6.539 1.00 0.42 C ATOM 660 OG SER A 40 93.251 -8.867 7.786 1.00 1.21 O ATOM 0 H SER A 40 93.785 -8.181 4.127 1.00 0.34 H new ATOM 0 HA SER A 40 92.943 -6.806 6.486 1.00 0.36 H new ATOM 0 HB2 SER A 40 93.472 -9.407 5.812 1.00 0.42 H new ATOM 0 HB3 SER A 40 94.959 -8.999 6.645 1.00 0.42 H new ATOM 0 HG SER A 40 93.332 -9.794 8.093 1.00 1.21 H new ATOM 666 N GLN A 41 95.851 -6.153 5.385 1.00 0.28 N ATOM 667 CA GLN A 41 97.082 -5.409 5.595 1.00 0.27 C ATOM 668 C GLN A 41 96.866 -3.902 5.448 1.00 0.24 C ATOM 669 O GLN A 41 97.770 -3.115 5.720 1.00 0.27 O ATOM 670 CB GLN A 41 98.141 -5.882 4.605 1.00 0.31 C ATOM 671 CG GLN A 41 98.579 -7.321 4.830 1.00 0.44 C ATOM 672 CD GLN A 41 99.891 -7.645 4.141 1.00 1.13 C ATOM 673 OE1 GLN A 41 99.910 -8.144 3.016 1.00 1.84 O ATOM 674 NE2 GLN A 41 100.998 -7.363 4.817 1.00 1.82 N ATOM 0 H GLN A 41 95.657 -6.376 4.409 1.00 0.28 H new ATOM 0 HA GLN A 41 97.418 -5.596 6.615 1.00 0.27 H new ATOM 0 HB2 GLN A 41 97.751 -5.783 3.592 1.00 0.31 H new ATOM 0 HB3 GLN A 41 99.011 -5.230 4.676 1.00 0.31 H new ATOM 0 HG2 GLN A 41 98.680 -7.503 5.900 1.00 0.44 H new ATOM 0 HG3 GLN A 41 97.804 -7.994 4.464 1.00 0.44 H new ATOM 0 HE21 GLN A 41 100.936 -6.950 5.747 1.00 1.82 H new ATOM 0 HE22 GLN A 41 101.911 -7.560 4.406 1.00 1.82 H new ATOM 683 N SER A 42 95.668 -3.503 5.016 1.00 0.25 N ATOM 684 CA SER A 42 95.347 -2.083 4.840 1.00 0.31 C ATOM 685 C SER A 42 95.869 -1.230 5.997 1.00 0.32 C ATOM 686 O SER A 42 96.201 -0.060 5.812 1.00 0.41 O ATOM 687 CB SER A 42 93.837 -1.896 4.696 1.00 0.45 C ATOM 688 OG SER A 42 93.185 -2.040 5.946 1.00 1.40 O ATOM 0 H SER A 42 94.906 -4.139 4.782 1.00 0.25 H new ATOM 0 HA SER A 42 95.845 -1.748 3.930 1.00 0.31 H new ATOM 0 HB2 SER A 42 93.627 -0.909 4.284 1.00 0.45 H new ATOM 0 HB3 SER A 42 93.442 -2.627 3.990 1.00 0.45 H new ATOM 0 HG SER A 42 92.543 -2.779 5.897 1.00 1.40 H new ATOM 694 N ALA A 43 95.940 -1.816 7.185 1.00 0.35 N ATOM 695 CA ALA A 43 96.425 -1.095 8.358 1.00 0.39 C ATOM 696 C ALA A 43 97.946 -0.967 8.337 1.00 0.34 C ATOM 697 O ALA A 43 98.495 0.097 8.624 1.00 0.35 O ATOM 698 CB ALA A 43 95.969 -1.794 9.630 1.00 0.48 C ATOM 0 H ALA A 43 95.670 -2.783 7.363 1.00 0.35 H new ATOM 0 HA ALA A 43 96.004 -0.090 8.336 1.00 0.39 H new ATOM 0 HB1 ALA A 43 96.337 -1.247 10.498 1.00 0.48 H new ATOM 0 HB2 ALA A 43 94.880 -1.827 9.657 1.00 0.48 H new ATOM 0 HB3 ALA A 43 96.363 -2.810 9.648 1.00 0.48 H new ATOM 704 N ASN A 44 98.618 -2.063 8.004 1.00 0.34 N ATOM 705 CA ASN A 44 100.076 -2.088 7.954 1.00 0.35 C ATOM 706 C ASN A 44 100.618 -1.239 6.806 1.00 0.32 C ATOM 707 O ASN A 44 101.646 -0.577 6.948 1.00 0.37 O ATOM 708 CB ASN A 44 100.575 -3.529 7.817 1.00 0.40 C ATOM 709 CG ASN A 44 101.690 -3.848 8.793 1.00 1.08 C ATOM 710 OD1 ASN A 44 102.085 -3.006 9.599 1.00 1.70 O ATOM 711 ND2 ASN A 44 102.205 -5.070 8.725 1.00 1.91 N ATOM 0 H ASN A 44 98.175 -2.950 7.764 1.00 0.34 H new ATOM 0 HA ASN A 44 100.444 -1.662 8.887 1.00 0.35 H new ATOM 0 HB2 ASN A 44 99.744 -4.216 7.981 1.00 0.40 H new ATOM 0 HB3 ASN A 44 100.928 -3.693 6.799 1.00 0.40 H new ATOM 0 HD21 ASN A 44 102.958 -5.342 9.357 1.00 1.91 H new ATOM 0 HD22 ASN A 44 101.847 -5.737 8.041 1.00 1.91 H new ATOM 718 N LEU A 45 99.927 -1.258 5.669 1.00 0.29 N ATOM 719 CA LEU A 45 100.355 -0.481 4.508 1.00 0.32 C ATOM 720 C LEU A 45 100.001 0.994 4.667 1.00 0.32 C ATOM 721 O LEU A 45 100.840 1.870 4.457 1.00 0.34 O ATOM 722 CB LEU A 45 99.720 -1.026 3.226 1.00 0.36 C ATOM 723 CG LEU A 45 100.314 -2.336 2.700 1.00 0.40 C ATOM 724 CD1 LEU A 45 101.816 -2.216 2.494 1.00 0.71 C ATOM 725 CD2 LEU A 45 99.997 -3.473 3.649 1.00 0.57 C ATOM 0 H LEU A 45 99.074 -1.799 5.527 1.00 0.29 H new ATOM 0 HA LEU A 45 101.439 -0.572 4.437 1.00 0.32 H new ATOM 0 HB2 LEU A 45 98.655 -1.176 3.404 1.00 0.36 H new ATOM 0 HB3 LEU A 45 99.809 -0.269 2.447 1.00 0.36 H new ATOM 0 HG LEU A 45 99.861 -2.549 1.732 1.00 0.40 H new ATOM 0 HD11 LEU A 45 102.209 -3.162 2.120 1.00 0.71 H new ATOM 0 HD12 LEU A 45 102.022 -1.426 1.771 1.00 0.71 H new ATOM 0 HD13 LEU A 45 102.295 -1.974 3.443 1.00 0.71 H new ATOM 0 HD21 LEU A 45 100.425 -4.399 3.264 1.00 0.57 H new ATOM 0 HD22 LEU A 45 100.422 -3.258 4.630 1.00 0.57 H new ATOM 0 HD23 LEU A 45 98.916 -3.582 3.738 1.00 0.57 H new ATOM 737 N LEU A 46 98.750 1.261 5.030 1.00 0.32 N ATOM 738 CA LEU A 46 98.281 2.631 5.207 1.00 0.35 C ATOM 739 C LEU A 46 99.104 3.365 6.257 1.00 0.34 C ATOM 740 O LEU A 46 99.474 4.525 6.068 1.00 0.41 O ATOM 741 CB LEU A 46 96.803 2.640 5.602 1.00 0.40 C ATOM 742 CG LEU A 46 96.118 4.006 5.525 1.00 0.72 C ATOM 743 CD1 LEU A 46 94.606 3.846 5.528 1.00 1.58 C ATOM 744 CD2 LEU A 46 96.564 4.892 6.679 1.00 1.60 C ATOM 0 H LEU A 46 98.043 0.547 5.207 1.00 0.32 H new ATOM 0 HA LEU A 46 98.401 3.150 4.256 1.00 0.35 H new ATOM 0 HB2 LEU A 46 96.266 1.945 4.956 1.00 0.40 H new ATOM 0 HB3 LEU A 46 96.713 2.263 6.621 1.00 0.40 H new ATOM 0 HG LEU A 46 96.410 4.485 4.591 1.00 0.72 H new ATOM 0 HD11 LEU A 46 94.136 4.828 5.473 1.00 1.58 H new ATOM 0 HD12 LEU A 46 94.302 3.249 4.668 1.00 1.58 H new ATOM 0 HD13 LEU A 46 94.295 3.346 6.445 1.00 1.58 H new ATOM 0 HD21 LEU A 46 96.067 5.859 6.608 1.00 1.60 H new ATOM 0 HD22 LEU A 46 96.302 4.417 7.625 1.00 1.60 H new ATOM 0 HD23 LEU A 46 97.644 5.035 6.632 1.00 1.60 H new ATOM 756 N ALA A 47 99.393 2.689 7.365 1.00 0.33 N ATOM 757 CA ALA A 47 100.175 3.292 8.435 1.00 0.34 C ATOM 758 C ALA A 47 101.620 3.508 7.999 1.00 0.32 C ATOM 759 O ALA A 47 102.166 4.600 8.147 1.00 0.34 O ATOM 760 CB ALA A 47 100.122 2.422 9.680 1.00 0.39 C ATOM 0 H ALA A 47 99.099 1.729 7.543 1.00 0.33 H new ATOM 0 HA ALA A 47 99.742 4.265 8.667 1.00 0.34 H new ATOM 0 HB1 ALA A 47 100.711 2.884 10.472 1.00 0.39 H new ATOM 0 HB2 ALA A 47 99.088 2.320 10.009 1.00 0.39 H new ATOM 0 HB3 ALA A 47 100.529 1.437 9.453 1.00 0.39 H new ATOM 766 N GLU A 48 102.234 2.459 7.460 1.00 0.33 N ATOM 767 CA GLU A 48 103.617 2.533 7.002 1.00 0.35 C ATOM 768 C GLU A 48 103.798 3.658 5.988 1.00 0.30 C ATOM 769 O GLU A 48 104.792 4.383 6.023 1.00 0.31 O ATOM 770 CB GLU A 48 104.043 1.201 6.381 1.00 0.44 C ATOM 771 CG GLU A 48 104.314 0.111 7.405 1.00 0.86 C ATOM 772 CD GLU A 48 105.795 -0.100 7.654 1.00 1.55 C ATOM 773 OE1 GLU A 48 106.593 0.147 6.726 1.00 2.26 O ATOM 774 OE2 GLU A 48 106.155 -0.512 8.776 1.00 2.14 O ATOM 0 H GLU A 48 101.795 1.547 7.330 1.00 0.33 H new ATOM 0 HA GLU A 48 104.247 2.743 7.867 1.00 0.35 H new ATOM 0 HB2 GLU A 48 103.263 0.862 5.699 1.00 0.44 H new ATOM 0 HB3 GLU A 48 104.941 1.359 5.784 1.00 0.44 H new ATOM 0 HG2 GLU A 48 103.825 0.370 8.344 1.00 0.86 H new ATOM 0 HG3 GLU A 48 103.870 -0.823 7.062 1.00 0.86 H new ATOM 781 N ALA A 49 102.831 3.801 5.089 1.00 0.29 N ATOM 782 CA ALA A 49 102.885 4.840 4.069 1.00 0.29 C ATOM 783 C ALA A 49 102.642 6.216 4.679 1.00 0.28 C ATOM 784 O ALA A 49 103.201 7.215 4.227 1.00 0.30 O ATOM 785 CB ALA A 49 101.867 4.557 2.973 1.00 0.35 C ATOM 0 H ALA A 49 102.001 3.210 5.046 1.00 0.29 H new ATOM 0 HA ALA A 49 103.883 4.836 3.630 1.00 0.29 H new ATOM 0 HB1 ALA A 49 101.918 5.341 2.218 1.00 0.35 H new ATOM 0 HB2 ALA A 49 102.087 3.594 2.512 1.00 0.35 H new ATOM 0 HB3 ALA A 49 100.866 4.533 3.404 1.00 0.35 H new ATOM 791 N LYS A 50 101.801 6.259 5.707 1.00 0.30 N ATOM 792 CA LYS A 50 101.478 7.511 6.381 1.00 0.34 C ATOM 793 C LYS A 50 102.704 8.102 7.074 1.00 0.34 C ATOM 794 O LYS A 50 103.077 9.248 6.823 1.00 0.45 O ATOM 795 CB LYS A 50 100.358 7.288 7.401 1.00 0.40 C ATOM 796 CG LYS A 50 98.987 7.707 6.897 1.00 1.01 C ATOM 797 CD LYS A 50 98.901 9.213 6.711 1.00 1.38 C ATOM 798 CE LYS A 50 97.487 9.651 6.369 1.00 2.10 C ATOM 799 NZ LYS A 50 96.480 9.024 7.268 1.00 2.81 N ATOM 0 H LYS A 50 101.330 5.440 6.092 1.00 0.30 H new ATOM 0 HA LYS A 50 101.141 8.221 5.625 1.00 0.34 H new ATOM 0 HB2 LYS A 50 100.330 6.233 7.673 1.00 0.40 H new ATOM 0 HB3 LYS A 50 100.588 7.845 8.309 1.00 0.40 H new ATOM 0 HG2 LYS A 50 98.778 7.209 5.950 1.00 1.01 H new ATOM 0 HG3 LYS A 50 98.223 7.382 7.603 1.00 1.01 H new ATOM 0 HD2 LYS A 50 99.227 9.713 7.623 1.00 1.38 H new ATOM 0 HD3 LYS A 50 99.581 9.522 5.917 1.00 1.38 H new ATOM 0 HE2 LYS A 50 97.415 10.736 6.444 1.00 2.10 H new ATOM 0 HE3 LYS A 50 97.265 9.387 5.335 1.00 2.10 H new ATOM 0 HZ1 LYS A 50 95.594 9.568 7.230 1.00 2.81 H new ATOM 0 HZ2 LYS A 50 96.300 8.047 6.960 1.00 2.81 H new ATOM 0 HZ3 LYS A 50 96.841 9.018 8.243 1.00 2.81 H new ATOM 813 N LYS A 51 103.321 7.319 7.953 1.00 0.33 N ATOM 814 CA LYS A 51 104.499 7.778 8.687 1.00 0.35 C ATOM 815 C LYS A 51 105.688 7.999 7.753 1.00 0.32 C ATOM 816 O LYS A 51 106.388 9.009 7.856 1.00 0.34 O ATOM 817 CB LYS A 51 104.878 6.783 9.791 1.00 0.41 C ATOM 818 CG LYS A 51 104.710 5.323 9.400 1.00 1.22 C ATOM 819 CD LYS A 51 105.723 4.437 10.108 1.00 1.77 C ATOM 820 CE LYS A 51 105.298 4.136 11.536 1.00 2.46 C ATOM 821 NZ LYS A 51 104.489 2.889 11.624 1.00 3.05 N ATOM 0 H LYS A 51 103.028 6.368 8.175 1.00 0.33 H new ATOM 0 HA LYS A 51 104.243 8.733 9.146 1.00 0.35 H new ATOM 0 HB2 LYS A 51 105.916 6.954 10.077 1.00 0.41 H new ATOM 0 HB3 LYS A 51 104.267 6.984 10.671 1.00 0.41 H new ATOM 0 HG2 LYS A 51 103.701 4.993 9.647 1.00 1.22 H new ATOM 0 HG3 LYS A 51 104.825 5.219 8.321 1.00 1.22 H new ATOM 0 HD2 LYS A 51 105.839 3.503 9.557 1.00 1.77 H new ATOM 0 HD3 LYS A 51 106.696 4.927 10.113 1.00 1.77 H new ATOM 0 HE2 LYS A 51 106.183 4.040 12.165 1.00 2.46 H new ATOM 0 HE3 LYS A 51 104.719 4.973 11.926 1.00 2.46 H new ATOM 0 HZ1 LYS A 51 104.219 2.719 12.614 1.00 3.05 H new ATOM 0 HZ2 LYS A 51 103.632 2.990 11.044 1.00 3.05 H new ATOM 0 HZ3 LYS A 51 105.050 2.086 11.276 1.00 3.05 H new ATOM 835 N LEU A 52 105.915 7.055 6.841 1.00 0.29 N ATOM 836 CA LEU A 52 107.024 7.163 5.898 1.00 0.30 C ATOM 837 C LEU A 52 106.944 8.472 5.121 1.00 0.28 C ATOM 838 O LEU A 52 107.908 9.229 5.066 1.00 0.30 O ATOM 839 CB LEU A 52 107.030 5.978 4.931 1.00 0.32 C ATOM 840 CG LEU A 52 108.365 5.733 4.221 1.00 0.61 C ATOM 841 CD1 LEU A 52 108.927 4.368 4.590 1.00 1.25 C ATOM 842 CD2 LEU A 52 108.201 5.853 2.714 1.00 1.30 C ATOM 0 H LEU A 52 105.349 6.213 6.736 1.00 0.29 H new ATOM 0 HA LEU A 52 107.953 7.152 6.468 1.00 0.30 H new ATOM 0 HB2 LEU A 52 106.757 5.077 5.481 1.00 0.32 H new ATOM 0 HB3 LEU A 52 106.258 6.138 4.178 1.00 0.32 H new ATOM 0 HG LEU A 52 109.071 6.495 4.551 1.00 0.61 H new ATOM 0 HD11 LEU A 52 109.875 4.214 4.075 1.00 1.25 H new ATOM 0 HD12 LEU A 52 109.087 4.319 5.667 1.00 1.25 H new ATOM 0 HD13 LEU A 52 108.222 3.592 4.292 1.00 1.25 H new ATOM 0 HD21 LEU A 52 109.161 5.676 2.228 1.00 1.30 H new ATOM 0 HD22 LEU A 52 107.477 5.116 2.367 1.00 1.30 H new ATOM 0 HD23 LEU A 52 107.848 6.854 2.465 1.00 1.30 H new ATOM 854 N ASN A 53 105.787 8.730 4.522 1.00 0.28 N ATOM 855 CA ASN A 53 105.580 9.951 3.749 1.00 0.31 C ATOM 856 C ASN A 53 105.909 11.188 4.586 1.00 0.35 C ATOM 857 O ASN A 53 106.515 12.142 4.094 1.00 0.44 O ATOM 858 CB ASN A 53 104.128 10.014 3.250 1.00 0.36 C ATOM 859 CG ASN A 53 103.697 11.415 2.848 1.00 0.83 C ATOM 860 OD1 ASN A 53 103.594 12.310 3.687 1.00 1.80 O ATOM 861 ND2 ASN A 53 103.440 11.609 1.561 1.00 0.79 N ATOM 0 H ASN A 53 104.977 8.111 4.556 1.00 0.28 H new ATOM 0 HA ASN A 53 106.251 9.936 2.890 1.00 0.31 H new ATOM 0 HB2 ASN A 53 104.014 9.346 2.396 1.00 0.36 H new ATOM 0 HB3 ASN A 53 103.465 9.647 4.033 1.00 0.36 H new ATOM 0 HD21 ASN A 53 103.144 12.528 1.233 1.00 0.79 H new ATOM 0 HD22 ASN A 53 103.538 10.839 0.900 1.00 0.79 H new ATOM 868 N ASP A 54 105.501 11.167 5.851 1.00 0.40 N ATOM 869 CA ASP A 54 105.743 12.288 6.752 1.00 0.49 C ATOM 870 C ASP A 54 107.232 12.592 6.889 1.00 0.51 C ATOM 871 O ASP A 54 107.664 13.724 6.671 1.00 0.72 O ATOM 872 CB ASP A 54 105.143 11.996 8.129 1.00 0.54 C ATOM 873 CG ASP A 54 103.679 12.380 8.215 1.00 1.24 C ATOM 874 OD1 ASP A 54 103.344 13.529 7.857 1.00 1.99 O ATOM 875 OD2 ASP A 54 102.867 11.531 8.639 1.00 2.02 O ATOM 0 H ASP A 54 105.001 10.386 6.275 1.00 0.40 H new ATOM 0 HA ASP A 54 105.261 13.166 6.323 1.00 0.49 H new ATOM 0 HB2 ASP A 54 105.251 10.934 8.352 1.00 0.54 H new ATOM 0 HB3 ASP A 54 105.704 12.540 8.889 1.00 0.54 H new ATOM 880 N ALA A 55 108.015 11.585 7.263 1.00 0.45 N ATOM 881 CA ALA A 55 109.454 11.769 7.437 1.00 0.56 C ATOM 882 C ALA A 55 110.168 11.937 6.098 1.00 0.51 C ATOM 883 O ALA A 55 110.955 12.866 5.916 1.00 0.58 O ATOM 884 CB ALA A 55 110.043 10.593 8.202 1.00 0.76 C ATOM 0 H ALA A 55 107.682 10.639 7.451 1.00 0.45 H new ATOM 0 HA ALA A 55 109.605 12.684 8.009 1.00 0.56 H new ATOM 0 HB1 ALA A 55 111.116 10.740 8.326 1.00 0.76 H new ATOM 0 HB2 ALA A 55 109.571 10.523 9.182 1.00 0.76 H new ATOM 0 HB3 ALA A 55 109.865 9.672 7.647 1.00 0.76 H new ATOM 890 N GLN A 56 109.896 11.028 5.170 1.00 0.54 N ATOM 891 CA GLN A 56 110.520 11.068 3.852 1.00 0.76 C ATOM 892 C GLN A 56 110.045 12.272 3.034 1.00 0.87 C ATOM 893 O GLN A 56 110.621 12.583 1.991 1.00 1.31 O ATOM 894 CB GLN A 56 110.260 9.758 3.093 1.00 1.03 C ATOM 895 CG GLN A 56 108.872 9.653 2.476 1.00 0.71 C ATOM 896 CD GLN A 56 108.917 9.499 0.968 1.00 0.58 C ATOM 897 OE1 GLN A 56 108.485 8.484 0.418 1.00 0.64 O ATOM 898 NE2 GLN A 56 109.439 10.511 0.285 1.00 1.30 N ATOM 0 H GLN A 56 109.247 10.253 5.305 1.00 0.54 H new ATOM 0 HA GLN A 56 111.594 11.179 4.000 1.00 0.76 H new ATOM 0 HB2 GLN A 56 111.004 9.656 2.303 1.00 1.03 H new ATOM 0 HB3 GLN A 56 110.405 8.921 3.777 1.00 1.03 H new ATOM 0 HG2 GLN A 56 108.349 8.801 2.910 1.00 0.71 H new ATOM 0 HG3 GLN A 56 108.297 10.543 2.730 1.00 0.71 H new ATOM 0 HE21 GLN A 56 109.786 11.334 0.778 1.00 1.30 H new ATOM 0 HE22 GLN A 56 109.493 10.465 -0.733 1.00 1.30 H new ATOM 907 N ALA A 57 109.004 12.955 3.509 1.00 0.73 N ATOM 908 CA ALA A 57 108.481 14.127 2.812 1.00 0.89 C ATOM 909 C ALA A 57 109.578 15.175 2.612 1.00 1.69 C ATOM 910 O ALA A 57 110.317 15.489 3.545 1.00 2.30 O ATOM 911 CB ALA A 57 107.316 14.724 3.586 1.00 1.26 C ATOM 0 H ALA A 57 108.509 12.718 4.369 1.00 0.73 H new ATOM 0 HA ALA A 57 108.127 13.812 1.831 1.00 0.89 H new ATOM 0 HB1 ALA A 57 106.936 15.597 3.055 1.00 1.26 H new ATOM 0 HB2 ALA A 57 106.523 13.982 3.679 1.00 1.26 H new ATOM 0 HB3 ALA A 57 107.653 15.022 4.579 1.00 1.26 H new ATOM 917 N PRO A 58 109.707 15.730 1.391 1.00 2.21 N ATOM 918 CA PRO A 58 110.729 16.738 1.089 1.00 3.16 C ATOM 919 C PRO A 58 110.575 18.002 1.929 1.00 3.56 C ATOM 920 O PRO A 58 111.401 18.284 2.797 1.00 4.15 O ATOM 921 CB PRO A 58 110.517 17.051 -0.398 1.00 3.74 C ATOM 922 CG PRO A 58 109.724 15.907 -0.930 1.00 3.40 C ATOM 923 CD PRO A 58 108.881 15.418 0.212 1.00 2.41 C ATOM 0 HA PRO A 58 111.729 16.369 1.316 1.00 3.16 H new ATOM 0 HB2 PRO A 58 109.985 17.993 -0.530 1.00 3.74 H new ATOM 0 HB3 PRO A 58 111.469 17.146 -0.920 1.00 3.74 H new ATOM 0 HG2 PRO A 58 109.101 16.221 -1.768 1.00 3.40 H new ATOM 0 HG3 PRO A 58 110.378 15.117 -1.298 1.00 3.40 H new ATOM 0 HD2 PRO A 58 107.917 15.926 0.249 1.00 2.41 H new ATOM 0 HD3 PRO A 58 108.676 14.350 0.134 1.00 2.41 H new ATOM 931 N LYS A 59 109.522 18.768 1.653 1.00 3.78 N ATOM 932 CA LYS A 59 109.257 20.018 2.367 1.00 4.59 C ATOM 933 C LYS A 59 109.555 19.899 3.859 1.00 5.26 C ATOM 934 O LYS A 59 109.586 18.800 4.413 1.00 5.88 O ATOM 935 CB LYS A 59 107.802 20.443 2.175 1.00 4.92 C ATOM 936 CG LYS A 59 106.800 19.389 2.615 1.00 5.50 C ATOM 937 CD LYS A 59 106.276 19.667 4.014 1.00 6.15 C ATOM 938 CE LYS A 59 105.039 18.838 4.323 1.00 6.65 C ATOM 939 NZ LYS A 59 105.327 17.755 5.304 1.00 7.35 N ATOM 0 H LYS A 59 108.833 18.544 0.935 1.00 3.78 H new ATOM 0 HA LYS A 59 109.922 20.773 1.947 1.00 4.59 H new ATOM 0 HB2 LYS A 59 107.623 21.360 2.736 1.00 4.92 H new ATOM 0 HB3 LYS A 59 107.635 20.675 1.123 1.00 4.92 H new ATOM 0 HG2 LYS A 59 105.967 19.362 1.912 1.00 5.50 H new ATOM 0 HG3 LYS A 59 107.270 18.406 2.590 1.00 5.50 H new ATOM 0 HD2 LYS A 59 107.054 19.447 4.745 1.00 6.15 H new ATOM 0 HD3 LYS A 59 106.038 20.726 4.110 1.00 6.15 H new ATOM 0 HE2 LYS A 59 104.257 19.486 4.717 1.00 6.65 H new ATOM 0 HE3 LYS A 59 104.656 18.400 3.401 1.00 6.65 H new ATOM 0 HZ1 LYS A 59 104.459 17.213 5.488 1.00 7.35 H new ATOM 0 HZ2 LYS A 59 106.055 17.121 4.917 1.00 7.35 H new ATOM 0 HZ3 LYS A 59 105.669 18.173 6.193 1.00 7.35 H new ATOM 953 N ALA A 60 109.764 21.043 4.501 1.00 5.55 N ATOM 954 CA ALA A 60 110.051 21.081 5.928 1.00 6.52 C ATOM 955 C ALA A 60 110.279 22.511 6.402 1.00 7.23 C ATOM 956 O ALA A 60 109.887 22.826 7.546 1.00 7.49 O ATOM 957 CB ALA A 60 111.261 20.215 6.253 1.00 6.77 C ATOM 958 OXT ALA A 60 110.848 23.307 5.626 1.00 7.77 O ATOM 0 H ALA A 60 109.740 21.959 4.053 1.00 5.55 H new ATOM 0 HA ALA A 60 109.185 20.682 6.456 1.00 6.52 H new ATOM 0 HB1 ALA A 60 111.460 20.256 7.324 1.00 6.77 H new ATOM 0 HB2 ALA A 60 111.060 19.184 5.960 1.00 6.77 H new ATOM 0 HB3 ALA A 60 112.130 20.584 5.708 1.00 6.77 H new TER 964 ALA A 60