USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 498 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 33 GLN : amide:sc= 0.728 K(o=1.6,f=0.27) USER MOD Set 1.2: A 39 THR OG1 : rot 157:sc= 0.869 USER MOD Set 2.1: A 26 THR OG1 : rot 107:sc= 0.665 USER MOD Set 2.2: A 27 THR OG1 : rot 180:sc= 0 USER MOD Set 2.3: A 30 SER OG : rot 151:sc= 0.222 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -155:sc= 0.769 (180deg=-0.139) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 16 ASN : amide:sc= -0.575! C(o=-0.58!,f=-11!) USER MOD Single : A 17 GLN : amide:sc= 0.624 K(o=0.62,f=-0.31) USER MOD Single : A 22 GLN : amide:sc= -0.0254 X(o=-0.025,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= -0.023 K(o=-0.023,f=-0.97) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN : amide:sc= -0.815 K(o=-0.81,f=-6.8!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.0187) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 134:sc= -0.187 USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=-0.03) USER MOD ----------------------------------------------------------------- ATOM 12 N ILE A 2 -2.511 9.224 1.497 1.00 1.09 N ATOM 13 CA ILE A 2 -2.019 7.971 0.927 1.00 0.99 C ATOM 14 C ILE A 2 -1.352 7.137 2.024 1.00 0.82 C ATOM 15 O ILE A 2 -1.731 5.985 2.246 1.00 0.75 O ATOM 16 CB ILE A 2 -1.056 8.254 -0.238 1.00 1.32 C ATOM 17 CG1 ILE A 2 -1.789 8.946 -1.409 1.00 2.30 C ATOM 18 CG2 ILE A 2 -0.359 6.952 -0.659 1.00 2.11 C ATOM 19 CD1 ILE A 2 -1.991 8.070 -2.650 1.00 2.29 C ATOM 0 HA ILE A 2 -2.855 7.399 0.525 1.00 0.99 H new ATOM 0 HB ILE A 2 -0.284 8.951 0.089 1.00 1.32 H new ATOM 0 HG12 ILE A 2 -2.764 9.285 -1.059 1.00 2.30 H new ATOM 0 HG13 ILE A 2 -1.227 9.834 -1.697 1.00 2.30 H new ATOM 0 HG21 ILE A 2 0.323 7.155 -1.485 1.00 2.11 H new ATOM 0 HG22 ILE A 2 0.202 6.550 0.185 1.00 2.11 H new ATOM 0 HG23 ILE A 2 -1.107 6.225 -0.976 1.00 2.11 H new ATOM 0 HD11 ILE A 2 -2.513 8.641 -3.417 1.00 2.29 H new ATOM 0 HD12 ILE A 2 -1.021 7.751 -3.032 1.00 2.29 H new ATOM 0 HD13 ILE A 2 -2.582 7.194 -2.384 1.00 2.29 H new ATOM 31 N SER A 3 -0.395 7.745 2.733 1.00 0.80 N ATOM 32 CA SER A 3 0.254 7.100 3.859 1.00 0.69 C ATOM 33 C SER A 3 -0.778 6.537 4.821 1.00 0.54 C ATOM 34 O SER A 3 -0.713 5.358 5.160 1.00 0.46 O ATOM 35 CB SER A 3 1.230 8.050 4.573 1.00 0.84 C ATOM 36 OG SER A 3 1.776 7.465 5.742 1.00 1.86 O ATOM 0 H SER A 3 -0.058 8.688 2.539 1.00 0.80 H new ATOM 0 HA SER A 3 0.845 6.269 3.473 1.00 0.69 H new ATOM 0 HB2 SER A 3 2.037 8.321 3.892 1.00 0.84 H new ATOM 0 HB3 SER A 3 0.712 8.972 4.836 1.00 0.84 H new ATOM 0 HG SER A 3 2.392 8.097 6.167 1.00 1.86 H new ATOM 42 N SER A 4 -1.725 7.366 5.277 1.00 0.62 N ATOM 43 CA SER A 4 -2.688 6.876 6.247 1.00 0.64 C ATOM 44 C SER A 4 -3.461 5.689 5.682 1.00 0.55 C ATOM 45 O SER A 4 -3.704 4.746 6.416 1.00 0.56 O ATOM 46 CB SER A 4 -3.609 7.978 6.775 1.00 0.92 C ATOM 47 OG SER A 4 -4.604 8.330 5.832 1.00 1.89 O ATOM 0 H SER A 4 -1.837 8.341 4.998 1.00 0.62 H new ATOM 0 HA SER A 4 -2.130 6.526 7.116 1.00 0.64 H new ATOM 0 HB2 SER A 4 -4.085 7.643 7.697 1.00 0.92 H new ATOM 0 HB3 SER A 4 -3.016 8.858 7.024 1.00 0.92 H new ATOM 0 HG SER A 4 -5.174 9.035 6.205 1.00 1.89 H new ATOM 53 N ARG A 5 -3.850 5.708 4.406 1.00 0.56 N ATOM 54 CA ARG A 5 -4.541 4.571 3.817 1.00 0.58 C ATOM 55 C ARG A 5 -3.706 3.301 3.958 1.00 0.50 C ATOM 56 O ARG A 5 -4.132 2.347 4.609 1.00 0.49 O ATOM 57 CB ARG A 5 -4.867 4.839 2.346 1.00 0.75 C ATOM 58 CG ARG A 5 -5.918 5.948 2.191 1.00 0.88 C ATOM 59 CD ARG A 5 -6.800 5.803 0.947 1.00 1.42 C ATOM 60 NE ARG A 5 -6.416 6.743 -0.102 1.00 1.14 N ATOM 61 CZ ARG A 5 -5.306 6.604 -0.829 1.00 1.92 C ATOM 62 NH1 ARG A 5 -4.517 5.544 -0.672 1.00 3.62 N ATOM 63 NH2 ARG A 5 -4.992 7.535 -1.715 1.00 2.01 N ATOM 0 H ARG A 5 -3.698 6.491 3.770 1.00 0.56 H new ATOM 0 HA ARG A 5 -5.478 4.427 4.355 1.00 0.58 H new ATOM 0 HB2 ARG A 5 -3.957 5.123 1.817 1.00 0.75 H new ATOM 0 HB3 ARG A 5 -5.233 3.923 1.881 1.00 0.75 H new ATOM 0 HG2 ARG A 5 -6.555 5.957 3.076 1.00 0.88 H new ATOM 0 HG3 ARG A 5 -5.411 6.912 2.153 1.00 0.88 H new ATOM 0 HD2 ARG A 5 -6.727 4.784 0.567 1.00 1.42 H new ATOM 0 HD3 ARG A 5 -7.842 5.968 1.219 1.00 1.42 H new ATOM 0 HE ARG A 5 -7.023 7.541 -0.287 1.00 1.14 H new ATOM 0 HH11 ARG A 5 -4.758 4.825 0.011 1.00 3.62 H new ATOM 0 HH12 ARG A 5 -3.671 5.450 -1.234 1.00 3.62 H new ATOM 0 HH21 ARG A 5 -5.596 8.348 -1.836 1.00 2.01 H new ATOM 0 HH22 ARG A 5 -4.146 7.440 -2.277 1.00 2.01 H new ATOM 77 N VAL A 6 -2.523 3.288 3.339 1.00 0.50 N ATOM 78 CA VAL A 6 -1.689 2.096 3.316 1.00 0.50 C ATOM 79 C VAL A 6 -1.360 1.663 4.748 1.00 0.44 C ATOM 80 O VAL A 6 -1.602 0.519 5.132 1.00 0.47 O ATOM 81 CB VAL A 6 -0.444 2.345 2.440 1.00 0.59 C ATOM 82 CG1 VAL A 6 0.568 1.202 2.562 1.00 0.68 C ATOM 83 CG2 VAL A 6 -0.865 2.461 0.972 1.00 0.76 C ATOM 0 H VAL A 6 -2.127 4.090 2.850 1.00 0.50 H new ATOM 0 HA VAL A 6 -2.224 1.263 2.859 1.00 0.50 H new ATOM 0 HB VAL A 6 0.023 3.268 2.785 1.00 0.59 H new ATOM 0 HG11 VAL A 6 1.432 1.412 1.931 1.00 0.68 H new ATOM 0 HG12 VAL A 6 0.890 1.110 3.599 1.00 0.68 H new ATOM 0 HG13 VAL A 6 0.104 0.269 2.242 1.00 0.68 H new ATOM 0 HG21 VAL A 6 0.015 2.637 0.354 1.00 0.76 H new ATOM 0 HG22 VAL A 6 -1.350 1.536 0.658 1.00 0.76 H new ATOM 0 HG23 VAL A 6 -1.561 3.292 0.858 1.00 0.76 H new ATOM 93 N LYS A 7 -0.832 2.591 5.546 1.00 0.42 N ATOM 94 CA LYS A 7 -0.431 2.348 6.921 1.00 0.46 C ATOM 95 C LYS A 7 -1.612 1.870 7.771 1.00 0.48 C ATOM 96 O LYS A 7 -1.519 0.822 8.402 1.00 0.54 O ATOM 97 CB LYS A 7 0.240 3.619 7.464 1.00 0.52 C ATOM 98 CG LYS A 7 0.980 3.418 8.792 1.00 0.72 C ATOM 99 CD LYS A 7 1.691 4.721 9.204 1.00 1.44 C ATOM 100 CE LYS A 7 0.898 5.492 10.272 1.00 2.03 C ATOM 101 NZ LYS A 7 1.108 4.940 11.629 1.00 2.62 N ATOM 0 H LYS A 7 -0.670 3.551 5.243 1.00 0.42 H new ATOM 0 HA LYS A 7 0.295 1.536 6.966 1.00 0.46 H new ATOM 0 HB2 LYS A 7 0.945 3.991 6.720 1.00 0.52 H new ATOM 0 HB3 LYS A 7 -0.519 4.390 7.597 1.00 0.52 H new ATOM 0 HG2 LYS A 7 0.276 3.118 9.568 1.00 0.72 H new ATOM 0 HG3 LYS A 7 1.708 2.613 8.693 1.00 0.72 H new ATOM 0 HD2 LYS A 7 2.684 4.487 9.587 1.00 1.44 H new ATOM 0 HD3 LYS A 7 1.828 5.353 8.327 1.00 1.44 H new ATOM 0 HE2 LYS A 7 1.196 6.540 10.258 1.00 2.03 H new ATOM 0 HE3 LYS A 7 -0.164 5.459 10.028 1.00 2.03 H new ATOM 0 HZ1 LYS A 7 0.555 5.490 12.317 1.00 2.62 H new ATOM 0 HZ2 LYS A 7 0.800 3.947 11.651 1.00 2.62 H new ATOM 0 HZ3 LYS A 7 2.117 4.995 11.874 1.00 2.62 H new ATOM 115 N SER A 8 -2.716 2.622 7.799 1.00 0.49 N ATOM 116 CA SER A 8 -3.896 2.290 8.598 1.00 0.56 C ATOM 117 C SER A 8 -4.412 0.904 8.230 1.00 0.46 C ATOM 118 O SER A 8 -4.656 0.072 9.103 1.00 0.51 O ATOM 119 CB SER A 8 -5.010 3.329 8.415 1.00 0.68 C ATOM 120 OG SER A 8 -6.076 3.072 9.303 1.00 1.84 O ATOM 0 H SER A 8 -2.815 3.484 7.263 1.00 0.49 H new ATOM 0 HA SER A 8 -3.597 2.296 9.646 1.00 0.56 H new ATOM 0 HB2 SER A 8 -4.615 4.329 8.592 1.00 0.68 H new ATOM 0 HB3 SER A 8 -5.372 3.306 7.387 1.00 0.68 H new ATOM 0 HG SER A 8 -6.778 3.744 9.175 1.00 1.84 H new ATOM 126 N LYS A 9 -4.564 0.640 6.929 1.00 0.40 N ATOM 127 CA LYS A 9 -5.036 -0.663 6.500 1.00 0.43 C ATOM 128 C LYS A 9 -4.057 -1.745 6.974 1.00 0.43 C ATOM 129 O LYS A 9 -4.491 -2.807 7.415 1.00 0.53 O ATOM 130 CB LYS A 9 -5.301 -0.653 4.984 1.00 0.53 C ATOM 131 CG LYS A 9 -6.255 -1.771 4.530 1.00 0.65 C ATOM 132 CD LYS A 9 -7.722 -1.489 4.904 1.00 1.22 C ATOM 133 CE LYS A 9 -8.552 -2.770 5.122 1.00 0.94 C ATOM 134 NZ LYS A 9 -9.463 -3.094 3.999 1.00 1.80 N ATOM 0 H LYS A 9 -4.370 1.300 6.176 1.00 0.40 H new ATOM 0 HA LYS A 9 -5.994 -0.904 6.961 1.00 0.43 H new ATOM 0 HB2 LYS A 9 -5.721 0.312 4.701 1.00 0.53 H new ATOM 0 HB3 LYS A 9 -4.353 -0.755 4.455 1.00 0.53 H new ATOM 0 HG2 LYS A 9 -6.177 -1.893 3.450 1.00 0.65 H new ATOM 0 HG3 LYS A 9 -5.944 -2.714 4.981 1.00 0.65 H new ATOM 0 HD2 LYS A 9 -7.749 -0.888 5.813 1.00 1.22 H new ATOM 0 HD3 LYS A 9 -8.183 -0.895 4.115 1.00 1.22 H new ATOM 0 HE2 LYS A 9 -7.873 -3.608 5.280 1.00 0.94 H new ATOM 0 HE3 LYS A 9 -9.140 -2.660 6.033 1.00 0.94 H new ATOM 0 HZ1 LYS A 9 -10.257 -3.667 4.350 1.00 1.80 H new ATOM 0 HZ2 LYS A 9 -9.829 -2.214 3.583 1.00 1.80 H new ATOM 0 HZ3 LYS A 9 -8.944 -3.629 3.274 1.00 1.80 H new ATOM 148 N ARG A 10 -2.747 -1.459 6.948 1.00 0.38 N ATOM 149 CA ARG A 10 -1.729 -2.382 7.443 1.00 0.49 C ATOM 150 C ARG A 10 -1.940 -2.669 8.928 1.00 0.51 C ATOM 151 O ARG A 10 -1.895 -3.819 9.364 1.00 0.60 O ATOM 152 CB ARG A 10 -0.322 -1.800 7.246 1.00 0.57 C ATOM 153 CG ARG A 10 0.589 -2.831 6.589 1.00 1.21 C ATOM 154 CD ARG A 10 2.061 -2.487 6.791 1.00 0.99 C ATOM 155 NE ARG A 10 2.401 -1.062 6.695 1.00 0.97 N ATOM 156 CZ ARG A 10 2.357 -0.312 5.588 1.00 2.13 C ATOM 157 NH1 ARG A 10 2.152 -0.896 4.408 1.00 3.50 N ATOM 158 NH2 ARG A 10 2.567 0.999 5.699 1.00 2.16 N ATOM 0 H ARG A 10 -2.370 -0.584 6.584 1.00 0.38 H new ATOM 0 HA ARG A 10 -1.820 -3.308 6.875 1.00 0.49 H new ATOM 0 HB2 ARG A 10 -0.375 -0.904 6.627 1.00 0.57 H new ATOM 0 HB3 ARG A 10 0.092 -1.499 8.208 1.00 0.57 H new ATOM 0 HG2 ARG A 10 0.384 -3.817 7.006 1.00 1.21 H new ATOM 0 HG3 ARG A 10 0.370 -2.884 5.523 1.00 1.21 H new ATOM 0 HD2 ARG A 10 2.369 -2.850 7.772 1.00 0.99 H new ATOM 0 HD3 ARG A 10 2.647 -3.032 6.051 1.00 0.99 H new ATOM 0 HE ARG A 10 2.699 -0.600 7.554 1.00 0.97 H new ATOM 0 HH11 ARG A 10 2.030 -1.907 4.354 1.00 3.50 H new ATOM 0 HH12 ARG A 10 2.117 -0.332 3.559 1.00 3.50 H new ATOM 0 HH21 ARG A 10 2.756 1.410 6.613 1.00 2.16 H new ATOM 0 HH22 ARG A 10 2.539 1.592 4.870 1.00 2.16 H new ATOM 172 N ILE A 11 -2.154 -1.592 9.688 1.00 0.51 N ATOM 173 CA ILE A 11 -2.456 -1.629 11.109 1.00 0.55 C ATOM 174 C ILE A 11 -3.646 -2.556 11.347 1.00 0.51 C ATOM 175 O ILE A 11 -3.543 -3.494 12.131 1.00 0.54 O ATOM 176 CB ILE A 11 -2.672 -0.192 11.640 1.00 0.67 C ATOM 177 CG1 ILE A 11 -1.404 0.335 12.323 1.00 0.77 C ATOM 178 CG2 ILE A 11 -3.844 -0.046 12.625 1.00 0.97 C ATOM 179 CD1 ILE A 11 -0.345 0.813 11.329 1.00 0.98 C ATOM 0 H ILE A 11 -2.119 -0.644 9.313 1.00 0.51 H new ATOM 0 HA ILE A 11 -1.618 -2.038 11.673 1.00 0.55 H new ATOM 0 HB ILE A 11 -2.916 0.393 10.753 1.00 0.67 H new ATOM 0 HG12 ILE A 11 -1.670 1.158 12.986 1.00 0.77 H new ATOM 0 HG13 ILE A 11 -0.980 -0.452 12.947 1.00 0.77 H new ATOM 0 HG21 ILE A 11 -3.922 0.993 12.946 1.00 0.97 H new ATOM 0 HG22 ILE A 11 -4.771 -0.345 12.135 1.00 0.97 H new ATOM 0 HG23 ILE A 11 -3.671 -0.682 13.493 1.00 0.97 H new ATOM 0 HD11 ILE A 11 0.528 1.174 11.873 1.00 0.98 H new ATOM 0 HD12 ILE A 11 -0.053 -0.015 10.682 1.00 0.98 H new ATOM 0 HD13 ILE A 11 -0.754 1.621 10.722 1.00 0.98 H new ATOM 191 N GLN A 12 -4.764 -2.324 10.658 1.00 0.51 N ATOM 192 CA GLN A 12 -5.941 -3.179 10.781 1.00 0.57 C ATOM 193 C GLN A 12 -5.606 -4.636 10.431 1.00 0.58 C ATOM 194 O GLN A 12 -6.003 -5.554 11.145 1.00 0.67 O ATOM 195 CB GLN A 12 -7.110 -2.608 9.965 1.00 0.62 C ATOM 196 CG GLN A 12 -8.222 -3.653 9.813 1.00 1.83 C ATOM 197 CD GLN A 12 -9.603 -3.027 9.662 1.00 1.90 C ATOM 198 OE1 GLN A 12 -9.937 -2.489 8.611 1.00 2.45 O ATOM 199 NE2 GLN A 12 -10.419 -3.114 10.711 1.00 2.70 N ATOM 0 H GLN A 12 -4.877 -1.547 10.007 1.00 0.51 H new ATOM 0 HA GLN A 12 -6.266 -3.190 11.821 1.00 0.57 H new ATOM 0 HB2 GLN A 12 -7.504 -1.719 10.457 1.00 0.62 H new ATOM 0 HB3 GLN A 12 -6.757 -2.298 8.981 1.00 0.62 H new ATOM 0 HG2 GLN A 12 -8.013 -4.275 8.943 1.00 1.83 H new ATOM 0 HG3 GLN A 12 -8.219 -4.310 10.683 1.00 1.83 H new ATOM 0 HE21 GLN A 12 -10.102 -3.570 11.567 1.00 2.70 H new ATOM 0 HE22 GLN A 12 -11.360 -2.725 10.658 1.00 2.70 H new ATOM 208 N LEU A 13 -4.861 -4.852 9.347 1.00 0.55 N ATOM 209 CA LEU A 13 -4.347 -6.172 8.979 1.00 0.61 C ATOM 210 C LEU A 13 -3.383 -6.736 10.030 1.00 0.66 C ATOM 211 O LEU A 13 -3.140 -7.940 10.056 1.00 0.88 O ATOM 212 CB LEU A 13 -3.699 -6.091 7.584 1.00 0.65 C ATOM 213 CG LEU A 13 -4.620 -6.554 6.440 1.00 0.74 C ATOM 214 CD1 LEU A 13 -4.498 -8.073 6.269 1.00 1.83 C ATOM 215 CD2 LEU A 13 -6.089 -6.140 6.609 1.00 1.64 C ATOM 0 H LEU A 13 -4.596 -4.113 8.696 1.00 0.55 H new ATOM 0 HA LEU A 13 -5.181 -6.873 8.942 1.00 0.61 H new ATOM 0 HB2 LEU A 13 -3.392 -5.062 7.396 1.00 0.65 H new ATOM 0 HB3 LEU A 13 -2.795 -6.700 7.578 1.00 0.65 H new ATOM 0 HG LEU A 13 -4.281 -6.043 5.539 1.00 0.74 H new ATOM 0 HD11 LEU A 13 -5.150 -8.402 5.459 1.00 1.83 H new ATOM 0 HD12 LEU A 13 -3.466 -8.331 6.031 1.00 1.83 H new ATOM 0 HD13 LEU A 13 -4.792 -8.568 7.195 1.00 1.83 H new ATOM 0 HD21 LEU A 13 -6.670 -6.505 5.762 1.00 1.64 H new ATOM 0 HD22 LEU A 13 -6.484 -6.568 7.531 1.00 1.64 H new ATOM 0 HD23 LEU A 13 -6.158 -5.053 6.655 1.00 1.64 H new ATOM 227 N GLY A 14 -2.834 -5.883 10.895 1.00 0.54 N ATOM 228 CA GLY A 14 -1.911 -6.263 11.947 1.00 0.61 C ATOM 229 C GLY A 14 -0.574 -6.693 11.359 1.00 0.55 C ATOM 230 O GLY A 14 0.128 -7.507 11.955 1.00 0.52 O ATOM 0 H GLY A 14 -3.029 -4.882 10.877 1.00 0.54 H new ATOM 0 HA2 GLY A 14 -1.762 -5.425 12.628 1.00 0.61 H new ATOM 0 HA3 GLY A 14 -2.335 -7.078 12.533 1.00 0.61 H new ATOM 234 N LEU A 15 -0.219 -6.136 10.196 1.00 0.62 N ATOM 235 CA LEU A 15 1.042 -6.416 9.528 1.00 0.57 C ATOM 236 C LEU A 15 1.885 -5.143 9.517 1.00 0.52 C ATOM 237 O LEU A 15 1.391 -4.049 9.790 1.00 0.59 O ATOM 238 CB LEU A 15 0.803 -6.942 8.104 1.00 0.57 C ATOM 239 CG LEU A 15 -0.068 -8.209 8.030 1.00 0.71 C ATOM 240 CD1 LEU A 15 -0.101 -8.707 6.580 1.00 0.86 C ATOM 241 CD2 LEU A 15 0.446 -9.337 8.936 1.00 0.76 C ATOM 0 H LEU A 15 -0.809 -5.473 9.693 1.00 0.62 H new ATOM 0 HA LEU A 15 1.578 -7.196 10.069 1.00 0.57 H new ATOM 0 HB2 LEU A 15 0.330 -6.156 7.515 1.00 0.57 H new ATOM 0 HB3 LEU A 15 1.767 -7.152 7.641 1.00 0.57 H new ATOM 0 HG LEU A 15 -1.065 -7.941 8.379 1.00 0.71 H new ATOM 0 HD11 LEU A 15 -0.716 -9.605 6.518 1.00 0.86 H new ATOM 0 HD12 LEU A 15 -0.523 -7.933 5.939 1.00 0.86 H new ATOM 0 HD13 LEU A 15 0.912 -8.938 6.251 1.00 0.86 H new ATOM 0 HD21 LEU A 15 -0.207 -10.205 8.843 1.00 0.76 H new ATOM 0 HD22 LEU A 15 1.458 -9.611 8.638 1.00 0.76 H new ATOM 0 HD23 LEU A 15 0.452 -8.997 9.972 1.00 0.76 H new ATOM 253 N ASN A 16 3.167 -5.295 9.185 1.00 0.50 N ATOM 254 CA ASN A 16 4.133 -4.212 9.061 1.00 0.47 C ATOM 255 C ASN A 16 4.534 -4.074 7.599 1.00 0.39 C ATOM 256 O ASN A 16 4.185 -4.893 6.750 1.00 0.39 O ATOM 257 CB ASN A 16 5.381 -4.471 9.902 1.00 0.53 C ATOM 258 CG ASN A 16 6.082 -5.708 9.381 1.00 0.66 C ATOM 259 OD1 ASN A 16 6.938 -5.633 8.508 1.00 1.15 O ATOM 260 ND2 ASN A 16 5.623 -6.841 9.868 1.00 1.76 N ATOM 0 H ASN A 16 3.572 -6.210 8.989 1.00 0.50 H new ATOM 0 HA ASN A 16 3.668 -3.295 9.423 1.00 0.47 H new ATOM 0 HB2 ASN A 16 6.050 -3.612 9.856 1.00 0.53 H new ATOM 0 HB3 ASN A 16 5.108 -4.606 10.948 1.00 0.53 H new ATOM 0 HD21 ASN A 16 5.982 -7.729 9.518 1.00 1.76 H new ATOM 0 HD22 ASN A 16 4.908 -6.831 10.596 1.00 1.76 H new ATOM 267 N GLN A 17 5.251 -2.992 7.322 1.00 0.37 N ATOM 268 CA GLN A 17 5.640 -2.593 5.979 1.00 0.35 C ATOM 269 C GLN A 17 6.452 -3.694 5.286 1.00 0.34 C ATOM 270 O GLN A 17 6.299 -3.890 4.082 1.00 0.37 O ATOM 271 CB GLN A 17 6.418 -1.277 6.049 1.00 0.42 C ATOM 272 CG GLN A 17 5.571 -0.031 6.290 1.00 0.65 C ATOM 273 CD GLN A 17 6.457 1.162 6.623 1.00 1.13 C ATOM 274 OE1 GLN A 17 7.296 1.082 7.513 1.00 2.39 O ATOM 275 NE2 GLN A 17 6.278 2.272 5.929 1.00 0.67 N ATOM 0 H GLN A 17 5.585 -2.354 8.044 1.00 0.37 H new ATOM 0 HA GLN A 17 4.744 -2.439 5.377 1.00 0.35 H new ATOM 0 HB2 GLN A 17 7.158 -1.353 6.846 1.00 0.42 H new ATOM 0 HB3 GLN A 17 6.967 -1.148 5.116 1.00 0.42 H new ATOM 0 HG2 GLN A 17 4.975 0.188 5.404 1.00 0.65 H new ATOM 0 HG3 GLN A 17 4.873 -0.212 7.107 1.00 0.65 H new ATOM 0 HE21 GLN A 17 5.571 2.306 5.195 1.00 0.67 H new ATOM 0 HE22 GLN A 17 6.847 3.095 6.128 1.00 0.67 H new ATOM 284 N ALA A 18 7.286 -4.423 6.034 1.00 0.40 N ATOM 285 CA ALA A 18 8.074 -5.519 5.490 1.00 0.43 C ATOM 286 C ALA A 18 7.138 -6.649 5.058 1.00 0.36 C ATOM 287 O ALA A 18 7.136 -7.041 3.892 1.00 0.35 O ATOM 288 CB ALA A 18 9.120 -5.987 6.512 1.00 0.55 C ATOM 0 H ALA A 18 7.429 -4.266 7.032 1.00 0.40 H new ATOM 0 HA ALA A 18 8.623 -5.182 4.611 1.00 0.43 H new ATOM 0 HB1 ALA A 18 9.700 -6.807 6.089 1.00 0.55 H new ATOM 0 HB2 ALA A 18 9.786 -5.159 6.756 1.00 0.55 H new ATOM 0 HB3 ALA A 18 8.617 -6.328 7.417 1.00 0.55 H new ATOM 294 N GLU A 19 6.299 -7.140 5.977 1.00 0.39 N ATOM 295 CA GLU A 19 5.323 -8.178 5.664 1.00 0.39 C ATOM 296 C GLU A 19 4.445 -7.771 4.488 1.00 0.36 C ATOM 297 O GLU A 19 4.170 -8.583 3.608 1.00 0.41 O ATOM 298 CB GLU A 19 4.471 -8.529 6.888 1.00 0.52 C ATOM 299 CG GLU A 19 5.037 -9.750 7.624 1.00 0.72 C ATOM 300 CD GLU A 19 6.499 -9.595 8.023 1.00 2.36 C ATOM 301 OE1 GLU A 19 7.371 -9.879 7.173 1.00 3.89 O ATOM 302 OE2 GLU A 19 6.712 -9.174 9.178 1.00 3.19 O ATOM 0 H GLU A 19 6.280 -6.830 6.948 1.00 0.39 H new ATOM 0 HA GLU A 19 5.876 -9.072 5.376 1.00 0.39 H new ATOM 0 HB2 GLU A 19 4.435 -7.676 7.566 1.00 0.52 H new ATOM 0 HB3 GLU A 19 3.447 -8.732 6.576 1.00 0.52 H new ATOM 0 HG2 GLU A 19 4.442 -9.933 8.519 1.00 0.72 H new ATOM 0 HG3 GLU A 19 4.934 -10.628 6.987 1.00 0.72 H new ATOM 309 N LEU A 20 3.993 -6.520 4.455 1.00 0.32 N ATOM 310 CA LEU A 20 3.188 -6.083 3.333 1.00 0.35 C ATOM 311 C LEU A 20 4.027 -6.123 2.055 1.00 0.33 C ATOM 312 O LEU A 20 3.590 -6.676 1.054 1.00 0.38 O ATOM 313 CB LEU A 20 2.544 -4.717 3.585 1.00 0.42 C ATOM 314 CG LEU A 20 1.328 -4.574 2.656 1.00 0.74 C ATOM 315 CD1 LEU A 20 0.088 -5.217 3.292 1.00 2.02 C ATOM 316 CD2 LEU A 20 1.040 -3.113 2.309 1.00 1.20 C ATOM 0 H LEU A 20 4.166 -5.815 5.171 1.00 0.32 H new ATOM 0 HA LEU A 20 2.353 -6.772 3.207 1.00 0.35 H new ATOM 0 HB2 LEU A 20 2.237 -4.629 4.627 1.00 0.42 H new ATOM 0 HB3 LEU A 20 3.262 -3.919 3.396 1.00 0.42 H new ATOM 0 HG LEU A 20 1.568 -5.094 1.728 1.00 0.74 H new ATOM 0 HD11 LEU A 20 -0.764 -5.107 2.621 1.00 2.02 H new ATOM 0 HD12 LEU A 20 0.277 -6.276 3.468 1.00 2.02 H new ATOM 0 HD13 LEU A 20 -0.131 -4.726 4.240 1.00 2.02 H new ATOM 0 HD21 LEU A 20 0.173 -3.059 1.651 1.00 1.20 H new ATOM 0 HD22 LEU A 20 0.837 -2.555 3.223 1.00 1.20 H new ATOM 0 HD23 LEU A 20 1.905 -2.681 1.805 1.00 1.20 H new ATOM 328 N ALA A 21 5.241 -5.573 2.085 1.00 0.30 N ATOM 329 CA ALA A 21 6.135 -5.594 0.940 1.00 0.31 C ATOM 330 C ALA A 21 6.325 -7.001 0.375 1.00 0.30 C ATOM 331 O ALA A 21 6.121 -7.216 -0.821 1.00 0.29 O ATOM 332 CB ALA A 21 7.473 -4.970 1.316 1.00 0.38 C ATOM 0 H ALA A 21 5.626 -5.103 2.904 1.00 0.30 H new ATOM 0 HA ALA A 21 5.674 -5.003 0.149 1.00 0.31 H new ATOM 0 HB1 ALA A 21 8.139 -4.989 0.453 1.00 0.38 H new ATOM 0 HB2 ALA A 21 7.317 -3.938 1.632 1.00 0.38 H new ATOM 0 HB3 ALA A 21 7.922 -5.536 2.133 1.00 0.38 H new ATOM 338 N GLN A 22 6.704 -7.965 1.217 1.00 0.39 N ATOM 339 CA GLN A 22 6.886 -9.333 0.735 1.00 0.52 C ATOM 340 C GLN A 22 5.555 -9.939 0.269 1.00 0.49 C ATOM 341 O GLN A 22 5.528 -10.601 -0.764 1.00 0.50 O ATOM 342 CB GLN A 22 7.645 -10.230 1.727 1.00 0.87 C ATOM 343 CG GLN A 22 7.190 -10.062 3.178 1.00 1.30 C ATOM 344 CD GLN A 22 7.062 -11.382 3.928 1.00 1.85 C ATOM 345 OE1 GLN A 22 6.170 -12.178 3.637 1.00 2.90 O ATOM 346 NE2 GLN A 22 7.918 -11.618 4.915 1.00 2.39 N ATOM 0 H GLN A 22 6.887 -7.829 2.211 1.00 0.39 H new ATOM 0 HA GLN A 22 7.535 -9.278 -0.139 1.00 0.52 H new ATOM 0 HB2 GLN A 22 7.517 -11.272 1.433 1.00 0.87 H new ATOM 0 HB3 GLN A 22 8.710 -10.009 1.661 1.00 0.87 H new ATOM 0 HG2 GLN A 22 7.900 -9.422 3.702 1.00 1.30 H new ATOM 0 HG3 GLN A 22 6.228 -9.549 3.192 1.00 1.30 H new ATOM 0 HE21 GLN A 22 8.647 -10.938 5.132 1.00 2.39 H new ATOM 0 HE22 GLN A 22 7.847 -12.479 5.457 1.00 2.39 H new ATOM 355 N LYS A 23 4.445 -9.696 0.980 1.00 0.52 N ATOM 356 CA LYS A 23 3.125 -10.147 0.538 1.00 0.59 C ATOM 357 C LYS A 23 2.781 -9.589 -0.851 1.00 0.60 C ATOM 358 O LYS A 23 2.207 -10.295 -1.675 1.00 0.74 O ATOM 359 CB LYS A 23 2.052 -9.741 1.558 1.00 0.65 C ATOM 360 CG LYS A 23 2.137 -10.545 2.866 1.00 1.65 C ATOM 361 CD LYS A 23 1.078 -11.658 2.908 1.00 2.30 C ATOM 362 CE LYS A 23 0.922 -12.249 4.319 1.00 2.37 C ATOM 363 NZ LYS A 23 2.103 -13.027 4.747 1.00 4.05 N ATOM 0 H LYS A 23 4.439 -9.188 1.865 1.00 0.52 H new ATOM 0 HA LYS A 23 3.149 -11.234 0.466 1.00 0.59 H new ATOM 0 HB2 LYS A 23 2.154 -8.679 1.782 1.00 0.65 H new ATOM 0 HB3 LYS A 23 1.066 -9.880 1.115 1.00 0.65 H new ATOM 0 HG2 LYS A 23 3.131 -10.982 2.963 1.00 1.65 H new ATOM 0 HG3 LYS A 23 1.999 -9.877 3.716 1.00 1.65 H new ATOM 0 HD2 LYS A 23 0.120 -11.260 2.573 1.00 2.30 H new ATOM 0 HD3 LYS A 23 1.355 -12.449 2.212 1.00 2.30 H new ATOM 0 HE2 LYS A 23 0.748 -11.441 5.029 1.00 2.37 H new ATOM 0 HE3 LYS A 23 0.041 -12.891 4.344 1.00 2.37 H new ATOM 0 HZ1 LYS A 23 1.944 -13.402 5.704 1.00 4.05 H new ATOM 0 HZ2 LYS A 23 2.257 -13.816 4.087 1.00 4.05 H new ATOM 0 HZ3 LYS A 23 2.941 -12.411 4.751 1.00 4.05 H new ATOM 377 N VAL A 24 3.128 -8.327 -1.107 1.00 0.48 N ATOM 378 CA VAL A 24 2.946 -7.685 -2.401 1.00 0.49 C ATOM 379 C VAL A 24 3.942 -8.217 -3.428 1.00 0.43 C ATOM 380 O VAL A 24 3.637 -8.241 -4.613 1.00 0.53 O ATOM 381 CB VAL A 24 3.039 -6.160 -2.219 1.00 0.50 C ATOM 382 CG1 VAL A 24 3.128 -5.393 -3.543 1.00 0.55 C ATOM 383 CG2 VAL A 24 1.780 -5.699 -1.489 1.00 0.75 C ATOM 0 H VAL A 24 3.550 -7.716 -0.407 1.00 0.48 H new ATOM 0 HA VAL A 24 1.958 -7.923 -2.795 1.00 0.49 H new ATOM 0 HB VAL A 24 3.953 -5.952 -1.662 1.00 0.50 H new ATOM 0 HG11 VAL A 24 3.191 -4.324 -3.341 1.00 0.55 H new ATOM 0 HG12 VAL A 24 4.016 -5.712 -4.089 1.00 0.55 H new ATOM 0 HG13 VAL A 24 2.241 -5.597 -4.142 1.00 0.55 H new ATOM 0 HG21 VAL A 24 1.818 -4.619 -1.345 1.00 0.75 H new ATOM 0 HG22 VAL A 24 0.902 -5.956 -2.081 1.00 0.75 H new ATOM 0 HG23 VAL A 24 1.721 -6.192 -0.519 1.00 0.75 H new ATOM 393 N GLY A 25 5.134 -8.624 -2.992 1.00 0.38 N ATOM 394 CA GLY A 25 6.190 -9.071 -3.884 1.00 0.44 C ATOM 395 C GLY A 25 7.006 -7.870 -4.349 1.00 0.45 C ATOM 396 O GLY A 25 7.379 -7.758 -5.515 1.00 0.61 O ATOM 0 H GLY A 25 5.390 -8.651 -2.005 1.00 0.38 H new ATOM 0 HA2 GLY A 25 6.835 -9.786 -3.372 1.00 0.44 H new ATOM 0 HA3 GLY A 25 5.761 -9.587 -4.743 1.00 0.44 H new ATOM 400 N THR A 26 7.294 -6.964 -3.413 1.00 0.37 N ATOM 401 CA THR A 26 8.170 -5.826 -3.613 1.00 0.44 C ATOM 402 C THR A 26 8.987 -5.641 -2.333 1.00 0.48 C ATOM 403 O THR A 26 9.206 -6.595 -1.587 1.00 0.48 O ATOM 404 CB THR A 26 7.340 -4.595 -4.026 1.00 0.46 C ATOM 405 OG1 THR A 26 8.193 -3.520 -4.361 1.00 0.62 O ATOM 406 CG2 THR A 26 6.362 -4.113 -2.946 1.00 0.45 C ATOM 0 H THR A 26 6.909 -7.010 -2.470 1.00 0.37 H new ATOM 0 HA THR A 26 8.874 -5.982 -4.430 1.00 0.44 H new ATOM 0 HB THR A 26 6.750 -4.918 -4.884 1.00 0.46 H new ATOM 0 HG1 THR A 26 8.190 -3.391 -5.332 1.00 0.62 H new ATOM 0 HG21 THR A 26 5.815 -3.244 -3.312 1.00 0.45 H new ATOM 0 HG22 THR A 26 5.658 -4.911 -2.710 1.00 0.45 H new ATOM 0 HG23 THR A 26 6.917 -3.841 -2.048 1.00 0.45 H new ATOM 414 N THR A 27 9.431 -4.414 -2.080 1.00 0.62 N ATOM 415 CA THR A 27 10.239 -4.039 -0.934 1.00 0.73 C ATOM 416 C THR A 27 9.567 -2.885 -0.200 1.00 0.74 C ATOM 417 O THR A 27 8.849 -2.098 -0.814 1.00 0.73 O ATOM 418 CB THR A 27 11.639 -3.652 -1.421 1.00 0.82 C ATOM 419 OG1 THR A 27 11.538 -2.823 -2.564 1.00 0.81 O ATOM 420 CG2 THR A 27 12.431 -4.915 -1.776 1.00 0.96 C ATOM 0 H THR A 27 9.228 -3.626 -2.694 1.00 0.62 H new ATOM 0 HA THR A 27 10.332 -4.874 -0.239 1.00 0.73 H new ATOM 0 HB THR A 27 12.155 -3.111 -0.627 1.00 0.82 H new ATOM 0 HG1 THR A 27 12.436 -2.577 -2.870 1.00 0.81 H new ATOM 0 HG21 THR A 27 13.426 -4.635 -2.122 1.00 0.96 H new ATOM 0 HG22 THR A 27 12.518 -5.550 -0.894 1.00 0.96 H new ATOM 0 HG23 THR A 27 11.913 -5.460 -2.565 1.00 0.96 H new ATOM 428 N GLN A 28 9.801 -2.779 1.114 1.00 0.82 N ATOM 429 CA GLN A 28 9.256 -1.715 1.950 1.00 0.87 C ATOM 430 C GLN A 28 9.452 -0.347 1.292 1.00 0.89 C ATOM 431 O GLN A 28 8.547 0.475 1.330 1.00 0.91 O ATOM 432 CB GLN A 28 9.847 -1.824 3.364 1.00 1.02 C ATOM 433 CG GLN A 28 9.455 -0.655 4.279 1.00 1.12 C ATOM 434 CD GLN A 28 10.561 0.387 4.358 1.00 2.07 C ATOM 435 OE1 GLN A 28 10.554 1.361 3.619 1.00 3.85 O ATOM 436 NE2 GLN A 28 11.532 0.171 5.238 1.00 2.15 N ATOM 0 H GLN A 28 10.382 -3.441 1.628 1.00 0.82 H new ATOM 0 HA GLN A 28 8.177 -1.829 2.051 1.00 0.87 H new ATOM 0 HB2 GLN A 28 9.515 -2.758 3.818 1.00 1.02 H new ATOM 0 HB3 GLN A 28 10.934 -1.872 3.293 1.00 1.02 H new ATOM 0 HG2 GLN A 28 8.542 -0.190 3.906 1.00 1.12 H new ATOM 0 HG3 GLN A 28 9.236 -1.031 5.278 1.00 1.12 H new ATOM 0 HE21 GLN A 28 11.503 -0.654 5.838 1.00 2.15 H new ATOM 0 HE22 GLN A 28 12.307 0.830 5.314 1.00 2.15 H new ATOM 445 N GLN A 29 10.585 -0.132 0.622 1.00 0.93 N ATOM 446 CA GLN A 29 10.842 1.075 -0.154 1.00 1.00 C ATOM 447 C GLN A 29 9.671 1.458 -1.075 1.00 0.96 C ATOM 448 O GLN A 29 9.311 2.630 -1.177 1.00 1.03 O ATOM 449 CB GLN A 29 12.124 0.887 -0.985 1.00 1.06 C ATOM 450 CG GLN A 29 13.196 1.941 -0.668 1.00 1.91 C ATOM 451 CD GLN A 29 13.815 2.475 -1.953 1.00 2.55 C ATOM 452 OE1 GLN A 29 14.817 1.958 -2.435 1.00 3.43 O ATOM 453 NE2 GLN A 29 13.196 3.497 -2.536 1.00 3.09 N ATOM 0 H GLN A 29 11.356 -0.800 0.605 1.00 0.93 H new ATOM 0 HA GLN A 29 10.964 1.894 0.554 1.00 1.00 H new ATOM 0 HB2 GLN A 29 12.531 -0.107 -0.798 1.00 1.06 H new ATOM 0 HB3 GLN A 29 11.875 0.935 -2.045 1.00 1.06 H new ATOM 0 HG2 GLN A 29 12.753 2.761 -0.103 1.00 1.91 H new ATOM 0 HG3 GLN A 29 13.971 1.503 -0.039 1.00 1.91 H new ATOM 0 HE21 GLN A 29 12.364 3.902 -2.106 1.00 3.09 H new ATOM 0 HE22 GLN A 29 13.553 3.876 -3.413 1.00 3.09 H new ATOM 462 N SER A 30 9.089 0.476 -1.776 1.00 0.91 N ATOM 463 CA SER A 30 7.942 0.707 -2.650 1.00 0.94 C ATOM 464 C SER A 30 6.726 1.200 -1.857 1.00 0.92 C ATOM 465 O SER A 30 5.933 2.003 -2.348 1.00 1.05 O ATOM 466 CB SER A 30 7.620 -0.544 -3.469 1.00 0.95 C ATOM 467 OG SER A 30 8.430 -0.562 -4.631 1.00 1.44 O ATOM 0 H SER A 30 9.402 -0.495 -1.751 1.00 0.91 H new ATOM 0 HA SER A 30 8.206 1.498 -3.352 1.00 0.94 H new ATOM 0 HB2 SER A 30 7.798 -1.439 -2.873 1.00 0.95 H new ATOM 0 HB3 SER A 30 6.566 -0.550 -3.746 1.00 0.95 H new ATOM 0 HG SER A 30 8.588 -1.489 -4.905 1.00 1.44 H new ATOM 473 N ILE A 31 6.568 0.733 -0.624 1.00 0.85 N ATOM 474 CA ILE A 31 5.510 1.171 0.249 1.00 0.86 C ATOM 475 C ILE A 31 5.824 2.572 0.768 1.00 0.84 C ATOM 476 O ILE A 31 4.968 3.439 0.672 1.00 0.88 O ATOM 477 CB ILE A 31 5.339 0.121 1.350 1.00 0.87 C ATOM 478 CG1 ILE A 31 4.754 -1.166 0.765 1.00 1.20 C ATOM 479 CG2 ILE A 31 4.378 0.628 2.418 1.00 0.95 C ATOM 480 CD1 ILE A 31 5.614 -1.972 -0.203 1.00 0.71 C ATOM 0 H ILE A 31 7.182 0.033 -0.208 1.00 0.85 H new ATOM 0 HA ILE A 31 4.556 1.254 -0.272 1.00 0.86 H new ATOM 0 HB ILE A 31 6.319 -0.072 1.786 1.00 0.87 H new ATOM 0 HG12 ILE A 31 4.487 -1.819 1.596 1.00 1.20 H new ATOM 0 HG13 ILE A 31 3.828 -0.908 0.252 1.00 1.20 H new ATOM 0 HG21 ILE A 31 4.265 -0.128 3.195 1.00 0.95 H new ATOM 0 HG22 ILE A 31 4.773 1.544 2.858 1.00 0.95 H new ATOM 0 HG23 ILE A 31 3.407 0.832 1.967 1.00 0.95 H new ATOM 0 HD11 ILE A 31 5.064 -2.854 -0.531 1.00 0.71 H new ATOM 0 HD12 ILE A 31 5.862 -1.357 -1.068 1.00 0.71 H new ATOM 0 HD13 ILE A 31 6.532 -2.282 0.297 1.00 0.71 H new ATOM 492 N GLU A 32 7.030 2.805 1.287 1.00 0.85 N ATOM 493 CA GLU A 32 7.496 4.113 1.748 1.00 0.86 C ATOM 494 C GLU A 32 7.238 5.183 0.682 1.00 0.95 C ATOM 495 O GLU A 32 6.586 6.194 0.952 1.00 0.99 O ATOM 496 CB GLU A 32 8.987 4.029 2.108 1.00 0.95 C ATOM 497 CG GLU A 32 9.615 5.391 2.443 1.00 1.13 C ATOM 498 CD GLU A 32 11.109 5.274 2.727 1.00 1.92 C ATOM 499 OE1 GLU A 32 11.779 4.558 1.951 1.00 3.11 O ATOM 500 OE2 GLU A 32 11.553 5.930 3.692 1.00 2.55 O ATOM 0 H GLU A 32 7.728 2.070 1.401 1.00 0.85 H new ATOM 0 HA GLU A 32 6.940 4.401 2.640 1.00 0.86 H new ATOM 0 HB2 GLU A 32 9.109 3.362 2.961 1.00 0.95 H new ATOM 0 HB3 GLU A 32 9.529 3.583 1.274 1.00 0.95 H new ATOM 0 HG2 GLU A 32 9.456 6.078 1.612 1.00 1.13 H new ATOM 0 HG3 GLU A 32 9.113 5.819 3.311 1.00 1.13 H new ATOM 507 N GLN A 33 7.748 4.959 -0.536 1.00 1.01 N ATOM 508 CA GLN A 33 7.579 5.918 -1.618 1.00 1.10 C ATOM 509 C GLN A 33 6.093 6.198 -1.851 1.00 1.08 C ATOM 510 O GLN A 33 5.689 7.326 -2.109 1.00 1.19 O ATOM 511 CB GLN A 33 8.304 5.449 -2.885 1.00 1.21 C ATOM 512 CG GLN A 33 7.630 4.286 -3.603 1.00 2.11 C ATOM 513 CD GLN A 33 8.356 3.868 -4.872 1.00 2.40 C ATOM 514 OE1 GLN A 33 7.774 3.895 -5.954 1.00 3.67 O ATOM 515 NE2 GLN A 33 9.618 3.466 -4.747 1.00 2.16 N ATOM 0 H GLN A 33 8.277 4.125 -0.789 1.00 1.01 H new ATOM 0 HA GLN A 33 8.041 6.863 -1.333 1.00 1.10 H new ATOM 0 HB2 GLN A 33 8.384 6.289 -3.575 1.00 1.21 H new ATOM 0 HB3 GLN A 33 9.320 5.157 -2.620 1.00 1.21 H new ATOM 0 HG2 GLN A 33 7.573 3.433 -2.927 1.00 2.11 H new ATOM 0 HG3 GLN A 33 6.606 4.565 -3.852 1.00 2.11 H new ATOM 0 HE21 GLN A 33 10.063 3.460 -3.829 1.00 2.16 H new ATOM 0 HE22 GLN A 33 10.141 3.164 -5.569 1.00 2.16 H new ATOM 524 N LEU A 34 5.266 5.155 -1.784 1.00 1.01 N ATOM 525 CA LEU A 34 3.823 5.311 -1.932 1.00 1.05 C ATOM 526 C LEU A 34 3.238 6.118 -0.762 1.00 1.01 C ATOM 527 O LEU A 34 2.539 7.099 -0.994 1.00 1.06 O ATOM 528 CB LEU A 34 3.139 3.953 -2.141 1.00 1.07 C ATOM 529 CG LEU A 34 1.714 4.081 -2.711 1.00 1.12 C ATOM 530 CD1 LEU A 34 1.692 4.832 -4.053 1.00 1.18 C ATOM 531 CD2 LEU A 34 1.141 2.675 -2.927 1.00 1.49 C ATOM 0 H LEU A 34 5.572 4.195 -1.628 1.00 1.01 H new ATOM 0 HA LEU A 34 3.621 5.890 -2.833 1.00 1.05 H new ATOM 0 HB2 LEU A 34 3.743 3.348 -2.818 1.00 1.07 H new ATOM 0 HB3 LEU A 34 3.098 3.422 -1.190 1.00 1.07 H new ATOM 0 HG LEU A 34 1.118 4.649 -1.997 1.00 1.12 H new ATOM 0 HD11 LEU A 34 0.666 4.898 -4.416 1.00 1.18 H new ATOM 0 HD12 LEU A 34 2.093 5.836 -3.915 1.00 1.18 H new ATOM 0 HD13 LEU A 34 2.301 4.295 -4.780 1.00 1.18 H new ATOM 0 HD21 LEU A 34 0.131 2.752 -3.331 1.00 1.49 H new ATOM 0 HD22 LEU A 34 1.772 2.129 -3.628 1.00 1.49 H new ATOM 0 HD23 LEU A 34 1.112 2.144 -1.976 1.00 1.49 H new ATOM 543 N GLU A 35 3.632 5.809 0.476 1.00 0.93 N ATOM 544 CA GLU A 35 3.278 6.541 1.684 1.00 0.91 C ATOM 545 C GLU A 35 3.527 8.043 1.539 1.00 1.07 C ATOM 546 O GLU A 35 2.568 8.810 1.661 1.00 1.27 O ATOM 547 CB GLU A 35 4.002 5.973 2.916 1.00 0.86 C ATOM 548 CG GLU A 35 3.231 4.832 3.592 1.00 0.95 C ATOM 549 CD GLU A 35 4.094 4.083 4.584 1.00 1.60 C ATOM 550 OE1 GLU A 35 4.878 4.738 5.298 1.00 3.16 O ATOM 551 OE2 GLU A 35 3.949 2.842 4.641 1.00 2.23 O ATOM 0 H GLU A 35 4.232 5.007 0.667 1.00 0.93 H new ATOM 0 HA GLU A 35 2.207 6.407 1.835 1.00 0.91 H new ATOM 0 HB2 GLU A 35 4.986 5.612 2.618 1.00 0.86 H new ATOM 0 HB3 GLU A 35 4.162 6.774 3.638 1.00 0.86 H new ATOM 0 HG2 GLU A 35 2.357 5.236 4.103 1.00 0.95 H new ATOM 0 HG3 GLU A 35 2.865 4.140 2.833 1.00 0.95 H new ATOM 558 N ASN A 36 4.742 8.493 1.234 1.00 1.12 N ATOM 559 CA ASN A 36 4.971 9.930 1.032 1.00 1.34 C ATOM 560 C ASN A 36 4.628 10.394 -0.395 1.00 1.14 C ATOM 561 O ASN A 36 5.013 11.494 -0.780 1.00 1.13 O ATOM 562 CB ASN A 36 6.390 10.337 1.451 1.00 1.68 C ATOM 563 CG ASN A 36 7.452 9.718 0.558 1.00 1.55 C ATOM 564 OD1 ASN A 36 7.177 8.791 -0.186 1.00 2.77 O ATOM 565 ND2 ASN A 36 8.684 10.208 0.619 1.00 2.03 N ATOM 0 H ASN A 36 5.567 7.904 1.122 1.00 1.12 H new ATOM 0 HA ASN A 36 4.276 10.453 1.689 1.00 1.34 H new ATOM 0 HB2 ASN A 36 6.479 11.423 1.419 1.00 1.68 H new ATOM 0 HB3 ASN A 36 6.563 10.033 2.483 1.00 1.68 H new ATOM 0 HD21 ASN A 36 9.421 9.809 0.037 1.00 2.03 H new ATOM 0 HD22 ASN A 36 8.894 10.983 1.248 1.00 2.03 H new ATOM 572 N GLY A 37 3.871 9.603 -1.164 1.00 1.14 N ATOM 573 CA GLY A 37 3.287 10.013 -2.435 1.00 1.37 C ATOM 574 C GLY A 37 4.313 10.388 -3.507 1.00 0.82 C ATOM 575 O GLY A 37 4.210 11.449 -4.120 1.00 0.92 O ATOM 0 H GLY A 37 3.646 8.641 -0.910 1.00 1.14 H new ATOM 0 HA2 GLY A 37 2.663 9.203 -2.813 1.00 1.37 H new ATOM 0 HA3 GLY A 37 2.631 10.866 -2.262 1.00 1.37 H new ATOM 579 N LYS A 38 5.266 9.495 -3.782 1.00 1.17 N ATOM 580 CA LYS A 38 6.271 9.660 -4.831 1.00 2.00 C ATOM 581 C LYS A 38 5.908 8.937 -6.133 1.00 1.98 C ATOM 582 O LYS A 38 6.646 9.073 -7.109 1.00 2.60 O ATOM 583 CB LYS A 38 7.634 9.175 -4.325 1.00 2.74 C ATOM 584 CG LYS A 38 8.187 10.055 -3.199 1.00 2.93 C ATOM 585 CD LYS A 38 9.702 10.282 -3.316 1.00 3.27 C ATOM 586 CE LYS A 38 10.018 11.324 -4.400 1.00 4.06 C ATOM 587 NZ LYS A 38 11.396 11.846 -4.281 1.00 4.88 N ATOM 0 H LYS A 38 5.361 8.618 -3.270 1.00 1.17 H new ATOM 0 HA LYS A 38 6.312 10.724 -5.065 1.00 2.00 H new ATOM 0 HB2 LYS A 38 7.542 8.149 -3.968 1.00 2.74 H new ATOM 0 HB3 LYS A 38 8.342 9.162 -5.153 1.00 2.74 H new ATOM 0 HG2 LYS A 38 7.677 11.018 -3.212 1.00 2.93 H new ATOM 0 HG3 LYS A 38 7.966 9.590 -2.238 1.00 2.93 H new ATOM 0 HD2 LYS A 38 10.099 10.617 -2.358 1.00 3.27 H new ATOM 0 HD3 LYS A 38 10.197 9.341 -3.555 1.00 3.27 H new ATOM 0 HE2 LYS A 38 9.884 10.875 -5.384 1.00 4.06 H new ATOM 0 HE3 LYS A 38 9.310 12.149 -4.327 1.00 4.06 H new ATOM 0 HZ1 LYS A 38 11.568 12.546 -5.031 1.00 4.88 H new ATOM 0 HZ2 LYS A 38 11.517 12.297 -3.352 1.00 4.88 H new ATOM 0 HZ3 LYS A 38 12.073 11.063 -4.377 1.00 4.88 H new ATOM 601 N THR A 39 4.796 8.194 -6.175 1.00 1.44 N ATOM 602 CA THR A 39 4.386 7.438 -7.354 1.00 1.53 C ATOM 603 C THR A 39 2.882 7.607 -7.571 1.00 1.56 C ATOM 604 O THR A 39 2.116 7.558 -6.613 1.00 1.61 O ATOM 605 CB THR A 39 4.791 5.963 -7.189 1.00 1.52 C ATOM 606 OG1 THR A 39 6.198 5.900 -7.065 1.00 2.42 O ATOM 607 CG2 THR A 39 4.368 5.139 -8.408 1.00 1.58 C ATOM 0 H THR A 39 4.156 8.103 -5.386 1.00 1.44 H new ATOM 0 HA THR A 39 4.891 7.817 -8.242 1.00 1.53 H new ATOM 0 HB THR A 39 4.298 5.556 -6.306 1.00 1.52 H new ATOM 0 HG1 THR A 39 6.449 5.069 -6.611 1.00 2.42 H new ATOM 0 HG21 THR A 39 4.666 4.100 -8.266 1.00 1.58 H new ATOM 0 HG22 THR A 39 3.286 5.193 -8.526 1.00 1.58 H new ATOM 0 HG23 THR A 39 4.851 5.536 -9.301 1.00 1.58 H new ATOM 615 N LYS A 40 2.470 7.812 -8.831 1.00 1.65 N ATOM 616 CA LYS A 40 1.072 7.986 -9.208 1.00 1.74 C ATOM 617 C LYS A 40 0.373 6.627 -9.339 1.00 1.55 C ATOM 618 O LYS A 40 -0.580 6.356 -8.617 1.00 1.63 O ATOM 619 CB LYS A 40 0.967 8.833 -10.493 1.00 2.05 C ATOM 620 CG LYS A 40 1.188 10.318 -10.154 1.00 2.28 C ATOM 621 CD LYS A 40 1.021 11.292 -11.334 1.00 2.87 C ATOM 622 CE LYS A 40 2.256 11.390 -12.248 1.00 3.65 C ATOM 623 NZ LYS A 40 2.206 10.458 -13.394 1.00 4.57 N ATOM 0 H LYS A 40 3.112 7.861 -9.622 1.00 1.65 H new ATOM 0 HA LYS A 40 0.553 8.531 -8.420 1.00 1.74 H new ATOM 0 HB2 LYS A 40 1.708 8.502 -11.220 1.00 2.05 H new ATOM 0 HB3 LYS A 40 -0.012 8.696 -10.951 1.00 2.05 H new ATOM 0 HG2 LYS A 40 0.489 10.602 -9.367 1.00 2.28 H new ATOM 0 HG3 LYS A 40 2.192 10.435 -9.746 1.00 2.28 H new ATOM 0 HD2 LYS A 40 0.164 10.979 -11.931 1.00 2.87 H new ATOM 0 HD3 LYS A 40 0.792 12.283 -10.943 1.00 2.87 H new ATOM 0 HE2 LYS A 40 2.344 12.410 -12.621 1.00 3.65 H new ATOM 0 HE3 LYS A 40 3.152 11.187 -11.661 1.00 3.65 H new ATOM 0 HZ1 LYS A 40 3.174 10.237 -13.705 1.00 4.57 H new ATOM 0 HZ2 LYS A 40 1.726 9.581 -13.108 1.00 4.57 H new ATOM 0 HZ3 LYS A 40 1.683 10.899 -14.177 1.00 4.57 H new ATOM 637 N ARG A 41 0.830 5.776 -10.267 1.00 1.45 N ATOM 638 CA ARG A 41 0.248 4.459 -10.515 1.00 1.32 C ATOM 639 C ARG A 41 1.390 3.434 -10.607 1.00 1.26 C ATOM 640 O ARG A 41 1.925 3.223 -11.694 1.00 1.53 O ATOM 641 CB ARG A 41 -0.587 4.509 -11.807 1.00 1.42 C ATOM 642 CG ARG A 41 -1.516 3.294 -11.981 1.00 1.49 C ATOM 643 CD ARG A 41 -2.874 3.475 -11.277 1.00 2.12 C ATOM 644 NE ARG A 41 -3.992 2.917 -12.059 1.00 3.03 N ATOM 645 CZ ARG A 41 -4.519 3.495 -13.154 1.00 3.15 C ATOM 646 NH1 ARG A 41 -3.987 4.630 -13.623 1.00 3.18 N ATOM 647 NH2 ARG A 41 -5.564 2.942 -13.778 1.00 4.10 N ATOM 0 H ARG A 41 1.624 5.989 -10.871 1.00 1.45 H new ATOM 0 HA ARG A 41 -0.417 4.162 -9.704 1.00 1.32 H new ATOM 0 HB2 ARG A 41 -1.187 5.419 -11.808 1.00 1.42 H new ATOM 0 HB3 ARG A 41 0.085 4.569 -12.663 1.00 1.42 H new ATOM 0 HG2 ARG A 41 -1.683 3.120 -13.044 1.00 1.49 H new ATOM 0 HG3 ARG A 41 -1.023 2.406 -11.586 1.00 1.49 H new ATOM 0 HD2 ARG A 41 -2.841 2.992 -10.300 1.00 2.12 H new ATOM 0 HD3 ARG A 41 -3.051 4.536 -11.102 1.00 2.12 H new ATOM 0 HE ARG A 41 -4.394 2.032 -11.749 1.00 3.03 H new ATOM 0 HH11 ARG A 41 -3.187 5.052 -13.151 1.00 3.18 H new ATOM 0 HH12 ARG A 41 -4.381 5.073 -14.453 1.00 3.18 H new ATOM 0 HH21 ARG A 41 -5.968 2.075 -13.425 1.00 4.10 H new ATOM 0 HH22 ARG A 41 -5.957 3.387 -14.607 1.00 4.10 H new ATOM 661 N PRO A 42 1.811 2.824 -9.489 1.00 1.04 N ATOM 662 CA PRO A 42 2.845 1.802 -9.502 1.00 1.07 C ATOM 663 C PRO A 42 2.334 0.498 -10.119 1.00 1.03 C ATOM 664 O PRO A 42 1.135 0.220 -10.118 1.00 1.13 O ATOM 665 CB PRO A 42 3.233 1.577 -8.042 1.00 1.07 C ATOM 666 CG PRO A 42 2.074 2.129 -7.212 1.00 0.97 C ATOM 667 CD PRO A 42 1.266 3.021 -8.161 1.00 0.93 C ATOM 0 HA PRO A 42 3.695 2.120 -10.106 1.00 1.07 H new ATOM 0 HB2 PRO A 42 3.390 0.518 -7.838 1.00 1.07 H new ATOM 0 HB3 PRO A 42 4.165 2.089 -7.802 1.00 1.07 H new ATOM 0 HG2 PRO A 42 1.458 1.322 -6.815 1.00 0.97 H new ATOM 0 HG3 PRO A 42 2.441 2.699 -6.358 1.00 0.97 H new ATOM 0 HD2 PRO A 42 0.209 2.756 -8.134 1.00 0.93 H new ATOM 0 HD3 PRO A 42 1.340 4.067 -7.864 1.00 0.93 H new ATOM 675 N ARG A 43 3.255 -0.351 -10.585 1.00 1.08 N ATOM 676 CA ARG A 43 2.888 -1.667 -11.095 1.00 1.08 C ATOM 677 C ARG A 43 2.282 -2.539 -10.002 1.00 0.89 C ATOM 678 O ARG A 43 1.421 -3.362 -10.289 1.00 0.99 O ATOM 679 CB ARG A 43 4.083 -2.347 -11.779 1.00 1.32 C ATOM 680 CG ARG A 43 5.221 -2.771 -10.833 1.00 2.12 C ATOM 681 CD ARG A 43 5.104 -4.243 -10.389 1.00 3.71 C ATOM 682 NE ARG A 43 6.287 -4.694 -9.636 1.00 4.86 N ATOM 683 CZ ARG A 43 7.490 -4.963 -10.169 1.00 5.35 C ATOM 684 NH1 ARG A 43 7.674 -4.840 -11.488 1.00 4.92 N ATOM 685 NH2 ARG A 43 8.506 -5.347 -9.387 1.00 6.76 N ATOM 0 H ARG A 43 4.254 -0.148 -10.618 1.00 1.08 H new ATOM 0 HA ARG A 43 2.117 -1.530 -11.853 1.00 1.08 H new ATOM 0 HB2 ARG A 43 3.725 -3.229 -12.310 1.00 1.32 H new ATOM 0 HB3 ARG A 43 4.488 -1.667 -12.528 1.00 1.32 H new ATOM 0 HG2 ARG A 43 6.178 -2.621 -11.332 1.00 2.12 H new ATOM 0 HG3 ARG A 43 5.216 -2.128 -9.953 1.00 2.12 H new ATOM 0 HD2 ARG A 43 4.214 -4.364 -9.771 1.00 3.71 H new ATOM 0 HD3 ARG A 43 4.971 -4.876 -11.267 1.00 3.71 H new ATOM 0 HE ARG A 43 6.184 -4.812 -8.628 1.00 4.86 H new ATOM 0 HH11 ARG A 43 6.902 -4.543 -12.085 1.00 4.92 H new ATOM 0 HH12 ARG A 43 8.586 -5.043 -11.897 1.00 4.92 H new ATOM 0 HH21 ARG A 43 8.369 -5.437 -8.380 1.00 6.76 H new ATOM 0 HH22 ARG A 43 9.417 -5.550 -9.798 1.00 6.76 H new ATOM 699 N PHE A 44 2.731 -2.345 -8.757 1.00 0.69 N ATOM 700 CA PHE A 44 2.278 -3.117 -7.612 1.00 0.54 C ATOM 701 C PHE A 44 1.062 -2.492 -6.939 1.00 0.50 C ATOM 702 O PHE A 44 0.661 -2.941 -5.869 1.00 0.47 O ATOM 703 CB PHE A 44 3.436 -3.322 -6.628 1.00 0.49 C ATOM 704 CG PHE A 44 3.943 -2.044 -5.977 1.00 0.41 C ATOM 705 CD1 PHE A 44 3.301 -1.547 -4.827 1.00 1.76 C ATOM 706 CD2 PHE A 44 4.985 -1.302 -6.563 1.00 1.88 C ATOM 707 CE1 PHE A 44 3.606 -0.267 -4.340 1.00 1.83 C ATOM 708 CE2 PHE A 44 5.303 -0.025 -6.065 1.00 1.89 C ATOM 709 CZ PHE A 44 4.574 0.515 -4.991 1.00 0.69 C ATOM 0 H PHE A 44 3.427 -1.638 -8.521 1.00 0.69 H new ATOM 0 HA PHE A 44 1.953 -4.094 -7.969 1.00 0.54 H new ATOM 0 HB2 PHE A 44 3.115 -4.010 -5.846 1.00 0.49 H new ATOM 0 HB3 PHE A 44 4.263 -3.800 -7.154 1.00 0.49 H new ATOM 0 HD1 PHE A 44 2.569 -2.155 -4.316 1.00 1.76 H new ATOM 0 HD2 PHE A 44 5.540 -1.712 -7.394 1.00 1.88 H new ATOM 0 HE1 PHE A 44 3.098 0.116 -3.467 1.00 1.83 H new ATOM 0 HE2 PHE A 44 6.109 0.541 -6.509 1.00 1.89 H new ATOM 0 HZ PHE A 44 4.758 1.529 -4.667 1.00 0.69 H new ATOM 719 N LEU A 45 0.438 -1.482 -7.551 1.00 0.57 N ATOM 720 CA LEU A 45 -0.785 -0.906 -7.005 1.00 0.66 C ATOM 721 C LEU A 45 -1.892 -1.968 -6.829 1.00 0.54 C ATOM 722 O LEU A 45 -2.450 -2.058 -5.736 1.00 0.53 O ATOM 723 CB LEU A 45 -1.195 0.304 -7.860 1.00 0.92 C ATOM 724 CG LEU A 45 -1.945 1.453 -7.161 1.00 0.95 C ATOM 725 CD1 LEU A 45 -3.269 0.951 -6.624 1.00 2.32 C ATOM 726 CD2 LEU A 45 -1.204 2.194 -6.034 1.00 2.37 C ATOM 0 H LEU A 45 0.760 -1.052 -8.418 1.00 0.57 H new ATOM 0 HA LEU A 45 -0.606 -0.540 -5.994 1.00 0.66 H new ATOM 0 HB2 LEU A 45 -0.293 0.718 -8.310 1.00 0.92 H new ATOM 0 HB3 LEU A 45 -1.821 -0.058 -8.675 1.00 0.92 H new ATOM 0 HG LEU A 45 -2.062 2.196 -7.950 1.00 0.95 H new ATOM 0 HD11 LEU A 45 -3.795 1.768 -6.131 1.00 2.32 H new ATOM 0 HD12 LEU A 45 -3.876 0.573 -7.447 1.00 2.32 H new ATOM 0 HD13 LEU A 45 -3.091 0.149 -5.907 1.00 2.32 H new ATOM 0 HD21 LEU A 45 -1.846 2.977 -5.630 1.00 2.37 H new ATOM 0 HD22 LEU A 45 -0.948 1.490 -5.242 1.00 2.37 H new ATOM 0 HD23 LEU A 45 -0.292 2.641 -6.430 1.00 2.37 H new ATOM 738 N PRO A 46 -2.221 -2.799 -7.840 1.00 0.53 N ATOM 739 CA PRO A 46 -3.227 -3.839 -7.687 1.00 0.53 C ATOM 740 C PRO A 46 -2.772 -4.894 -6.683 1.00 0.42 C ATOM 741 O PRO A 46 -3.566 -5.346 -5.861 1.00 0.44 O ATOM 742 CB PRO A 46 -3.482 -4.419 -9.080 1.00 0.62 C ATOM 743 CG PRO A 46 -2.259 -4.035 -9.910 1.00 0.63 C ATOM 744 CD PRO A 46 -1.547 -2.935 -9.123 1.00 0.58 C ATOM 0 HA PRO A 46 -4.156 -3.437 -7.283 1.00 0.53 H new ATOM 0 HB2 PRO A 46 -3.604 -5.501 -9.038 1.00 0.62 H new ATOM 0 HB3 PRO A 46 -4.395 -4.011 -9.514 1.00 0.62 H new ATOM 0 HG2 PRO A 46 -1.604 -4.893 -10.061 1.00 0.63 H new ATOM 0 HG3 PRO A 46 -2.553 -3.681 -10.898 1.00 0.63 H new ATOM 0 HD2 PRO A 46 -0.497 -3.188 -8.978 1.00 0.58 H new ATOM 0 HD3 PRO A 46 -1.575 -1.993 -9.671 1.00 0.58 H new ATOM 752 N GLU A 47 -1.492 -5.268 -6.732 1.00 0.36 N ATOM 753 CA GLU A 47 -0.913 -6.230 -5.815 1.00 0.32 C ATOM 754 C GLU A 47 -1.128 -5.753 -4.368 1.00 0.32 C ATOM 755 O GLU A 47 -1.645 -6.494 -3.534 1.00 0.40 O ATOM 756 CB GLU A 47 0.566 -6.440 -6.190 1.00 0.34 C ATOM 757 CG GLU A 47 0.755 -6.893 -7.651 1.00 0.45 C ATOM 758 CD GLU A 47 2.226 -7.113 -8.007 1.00 1.44 C ATOM 759 OE1 GLU A 47 2.705 -8.238 -7.761 1.00 2.35 O ATOM 760 OE2 GLU A 47 2.850 -6.163 -8.531 1.00 2.84 O ATOM 0 H GLU A 47 -0.830 -4.904 -7.417 1.00 0.36 H new ATOM 0 HA GLU A 47 -1.402 -7.201 -5.890 1.00 0.32 H new ATOM 0 HB2 GLU A 47 1.112 -5.510 -6.029 1.00 0.34 H new ATOM 0 HB3 GLU A 47 1.002 -7.185 -5.524 1.00 0.34 H new ATOM 0 HG2 GLU A 47 0.202 -7.817 -7.816 1.00 0.45 H new ATOM 0 HG3 GLU A 47 0.330 -6.143 -8.319 1.00 0.45 H new ATOM 767 N LEU A 48 -0.790 -4.493 -4.079 1.00 0.36 N ATOM 768 CA LEU A 48 -0.934 -3.884 -2.763 1.00 0.43 C ATOM 769 C LEU A 48 -2.404 -3.722 -2.384 1.00 0.44 C ATOM 770 O LEU A 48 -2.780 -4.071 -1.267 1.00 0.47 O ATOM 771 CB LEU A 48 -0.110 -2.585 -2.697 1.00 0.69 C ATOM 772 CG LEU A 48 0.144 -2.063 -1.266 1.00 0.96 C ATOM 773 CD1 LEU A 48 1.635 -1.861 -0.958 1.00 2.03 C ATOM 774 CD2 LEU A 48 -0.509 -0.702 -1.036 1.00 1.32 C ATOM 0 H LEU A 48 -0.400 -3.857 -4.774 1.00 0.36 H new ATOM 0 HA LEU A 48 -0.524 -4.547 -2.001 1.00 0.43 H new ATOM 0 HB2 LEU A 48 0.850 -2.753 -3.185 1.00 0.69 H new ATOM 0 HB3 LEU A 48 -0.626 -1.812 -3.266 1.00 0.69 H new ATOM 0 HG LEU A 48 -0.281 -2.831 -0.620 1.00 0.96 H new ATOM 0 HD11 LEU A 48 1.749 -1.493 0.062 1.00 2.03 H new ATOM 0 HD12 LEU A 48 2.160 -2.811 -1.062 1.00 2.03 H new ATOM 0 HD13 LEU A 48 2.055 -1.136 -1.655 1.00 2.03 H new ATOM 0 HD21 LEU A 48 -0.307 -0.369 -0.018 1.00 1.32 H new ATOM 0 HD22 LEU A 48 -0.101 0.021 -1.742 1.00 1.32 H new ATOM 0 HD23 LEU A 48 -1.586 -0.785 -1.184 1.00 1.32 H new ATOM 786 N ALA A 49 -3.247 -3.239 -3.303 1.00 0.50 N ATOM 787 CA ALA A 49 -4.693 -3.164 -3.097 1.00 0.60 C ATOM 788 C ALA A 49 -5.231 -4.512 -2.628 1.00 0.59 C ATOM 789 O ALA A 49 -5.875 -4.608 -1.583 1.00 0.65 O ATOM 790 CB ALA A 49 -5.405 -2.733 -4.388 1.00 0.64 C ATOM 0 H ALA A 49 -2.943 -2.889 -4.212 1.00 0.50 H new ATOM 0 HA ALA A 49 -4.890 -2.417 -2.328 1.00 0.60 H new ATOM 0 HB1 ALA A 49 -6.480 -2.684 -4.212 1.00 0.64 H new ATOM 0 HB2 ALA A 49 -5.042 -1.752 -4.693 1.00 0.64 H new ATOM 0 HB3 ALA A 49 -5.199 -3.457 -5.176 1.00 0.64 H new ATOM 796 N SER A 50 -4.958 -5.559 -3.405 1.00 0.56 N ATOM 797 CA SER A 50 -5.494 -6.879 -3.132 1.00 0.69 C ATOM 798 C SER A 50 -4.897 -7.420 -1.831 1.00 0.62 C ATOM 799 O SER A 50 -5.630 -7.929 -0.989 1.00 0.70 O ATOM 800 CB SER A 50 -5.265 -7.807 -4.334 1.00 0.85 C ATOM 801 OG SER A 50 -6.343 -8.713 -4.471 1.00 2.34 O ATOM 0 H SER A 50 -4.364 -5.511 -4.233 1.00 0.56 H new ATOM 0 HA SER A 50 -6.573 -6.822 -2.989 1.00 0.69 H new ATOM 0 HB2 SER A 50 -5.161 -7.215 -5.244 1.00 0.85 H new ATOM 0 HB3 SER A 50 -4.333 -8.358 -4.204 1.00 0.85 H new ATOM 0 HG SER A 50 -6.184 -9.297 -5.242 1.00 2.34 H new ATOM 807 N ALA A 51 -3.578 -7.291 -1.650 1.00 0.56 N ATOM 808 CA ALA A 51 -2.885 -7.748 -0.450 1.00 0.65 C ATOM 809 C ALA A 51 -3.467 -7.105 0.813 1.00 0.60 C ATOM 810 O ALA A 51 -3.674 -7.785 1.816 1.00 0.76 O ATOM 811 CB ALA A 51 -1.387 -7.453 -0.568 1.00 0.74 C ATOM 0 H ALA A 51 -2.961 -6.863 -2.340 1.00 0.56 H new ATOM 0 HA ALA A 51 -3.029 -8.825 -0.363 1.00 0.65 H new ATOM 0 HB1 ALA A 51 -0.876 -7.797 0.332 1.00 0.74 H new ATOM 0 HB2 ALA A 51 -0.981 -7.972 -1.436 1.00 0.74 H new ATOM 0 HB3 ALA A 51 -1.235 -6.380 -0.683 1.00 0.74 H new ATOM 817 N LEU A 52 -3.719 -5.792 0.778 1.00 0.52 N ATOM 818 CA LEU A 52 -4.343 -5.080 1.892 1.00 0.61 C ATOM 819 C LEU A 52 -5.846 -5.352 1.989 1.00 0.68 C ATOM 820 O LEU A 52 -6.433 -5.201 3.061 1.00 0.89 O ATOM 821 CB LEU A 52 -4.104 -3.570 1.751 1.00 0.70 C ATOM 822 CG LEU A 52 -2.799 -3.068 2.384 1.00 0.99 C ATOM 823 CD1 LEU A 52 -2.664 -1.572 2.078 1.00 2.10 C ATOM 824 CD2 LEU A 52 -2.773 -3.283 3.906 1.00 1.44 C ATOM 0 H LEU A 52 -3.496 -5.198 -0.021 1.00 0.52 H new ATOM 0 HA LEU A 52 -3.880 -5.449 2.807 1.00 0.61 H new ATOM 0 HB2 LEU A 52 -4.101 -3.313 0.692 1.00 0.70 H new ATOM 0 HB3 LEU A 52 -4.941 -3.039 2.205 1.00 0.70 H new ATOM 0 HG LEU A 52 -1.969 -3.635 1.963 1.00 0.99 H new ATOM 0 HD11 LEU A 52 -1.742 -1.192 2.519 1.00 2.10 H new ATOM 0 HD12 LEU A 52 -2.639 -1.422 0.999 1.00 2.10 H new ATOM 0 HD13 LEU A 52 -3.515 -1.036 2.499 1.00 2.10 H new ATOM 0 HD21 LEU A 52 -1.831 -2.913 4.310 1.00 1.44 H new ATOM 0 HD22 LEU A 52 -3.601 -2.743 4.364 1.00 1.44 H new ATOM 0 HD23 LEU A 52 -2.868 -4.347 4.125 1.00 1.44 H new ATOM 836 N GLY A 53 -6.484 -5.682 0.865 1.00 0.62 N ATOM 837 CA GLY A 53 -7.916 -5.910 0.796 1.00 0.72 C ATOM 838 C GLY A 53 -8.631 -4.569 0.678 1.00 0.76 C ATOM 839 O GLY A 53 -9.395 -4.183 1.571 1.00 1.08 O ATOM 0 H GLY A 53 -6.009 -5.798 -0.030 1.00 0.62 H new ATOM 0 HA2 GLY A 53 -8.155 -6.540 -0.061 1.00 0.72 H new ATOM 0 HA3 GLY A 53 -8.255 -6.440 1.686 1.00 0.72 H new ATOM 843 N VAL A 54 -8.341 -3.841 -0.406 1.00 0.52 N ATOM 844 CA VAL A 54 -9.013 -2.608 -0.813 1.00 0.53 C ATOM 845 C VAL A 54 -8.974 -2.549 -2.344 1.00 0.50 C ATOM 846 O VAL A 54 -8.448 -3.457 -2.983 1.00 0.44 O ATOM 847 CB VAL A 54 -8.331 -1.365 -0.192 1.00 0.55 C ATOM 848 CG1 VAL A 54 -8.516 -1.305 1.328 1.00 0.74 C ATOM 849 CG2 VAL A 54 -6.834 -1.294 -0.538 1.00 0.57 C ATOM 0 H VAL A 54 -7.598 -4.110 -1.051 1.00 0.52 H new ATOM 0 HA VAL A 54 -10.043 -2.606 -0.458 1.00 0.53 H new ATOM 0 HB VAL A 54 -8.827 -0.500 -0.633 1.00 0.55 H new ATOM 0 HG11 VAL A 54 -8.021 -0.417 1.720 1.00 0.74 H new ATOM 0 HG12 VAL A 54 -9.579 -1.262 1.564 1.00 0.74 H new ATOM 0 HG13 VAL A 54 -8.079 -2.194 1.783 1.00 0.74 H new ATOM 0 HG21 VAL A 54 -6.397 -0.406 -0.081 1.00 0.57 H new ATOM 0 HG22 VAL A 54 -6.330 -2.183 -0.158 1.00 0.57 H new ATOM 0 HG23 VAL A 54 -6.713 -1.243 -1.620 1.00 0.57 H new ATOM 859 N SER A 55 -9.512 -1.475 -2.928 1.00 0.68 N ATOM 860 CA SER A 55 -9.546 -1.251 -4.370 1.00 0.75 C ATOM 861 C SER A 55 -8.390 -0.341 -4.821 1.00 0.76 C ATOM 862 O SER A 55 -7.859 0.445 -4.033 1.00 0.83 O ATOM 863 CB SER A 55 -10.908 -0.654 -4.734 1.00 0.91 C ATOM 864 OG SER A 55 -11.067 0.599 -4.098 1.00 1.25 O ATOM 0 H SER A 55 -9.946 -0.721 -2.396 1.00 0.68 H new ATOM 0 HA SER A 55 -9.414 -2.198 -4.893 1.00 0.75 H new ATOM 0 HB2 SER A 55 -10.987 -0.536 -5.815 1.00 0.91 H new ATOM 0 HB3 SER A 55 -11.706 -1.331 -4.428 1.00 0.91 H new ATOM 0 HG SER A 55 -11.411 1.252 -4.743 1.00 1.25 H new ATOM 870 N VAL A 56 -8.001 -0.446 -6.095 1.00 0.77 N ATOM 871 CA VAL A 56 -6.920 0.333 -6.687 1.00 0.83 C ATOM 872 C VAL A 56 -7.266 1.813 -6.740 1.00 1.02 C ATOM 873 O VAL A 56 -6.480 2.655 -6.305 1.00 1.07 O ATOM 874 CB VAL A 56 -6.590 -0.226 -8.085 1.00 0.87 C ATOM 875 CG1 VAL A 56 -5.868 0.786 -8.997 1.00 0.92 C ATOM 876 CG2 VAL A 56 -5.786 -1.521 -7.914 1.00 0.88 C ATOM 0 H VAL A 56 -8.440 -1.089 -6.753 1.00 0.77 H new ATOM 0 HA VAL A 56 -6.034 0.244 -6.058 1.00 0.83 H new ATOM 0 HB VAL A 56 -7.528 -0.437 -8.599 1.00 0.87 H new ATOM 0 HG11 VAL A 56 -5.667 0.325 -9.964 1.00 0.92 H new ATOM 0 HG12 VAL A 56 -6.499 1.664 -9.137 1.00 0.92 H new ATOM 0 HG13 VAL A 56 -4.927 1.085 -8.535 1.00 0.92 H new ATOM 0 HG21 VAL A 56 -5.544 -1.931 -8.894 1.00 0.88 H new ATOM 0 HG22 VAL A 56 -4.865 -1.308 -7.372 1.00 0.88 H new ATOM 0 HG23 VAL A 56 -6.378 -2.245 -7.354 1.00 0.88 H new ATOM 886 N ASP A 57 -8.440 2.126 -7.279 1.00 1.18 N ATOM 887 CA ASP A 57 -8.998 3.463 -7.269 1.00 1.36 C ATOM 888 C ASP A 57 -8.956 4.034 -5.850 1.00 1.15 C ATOM 889 O ASP A 57 -8.584 5.197 -5.665 1.00 1.26 O ATOM 890 CB ASP A 57 -10.418 3.419 -7.849 1.00 1.61 C ATOM 891 CG ASP A 57 -11.256 2.310 -7.237 1.00 1.58 C ATOM 892 OD1 ASP A 57 -10.893 1.143 -7.519 1.00 2.85 O ATOM 893 OD2 ASP A 57 -12.188 2.648 -6.484 1.00 2.48 O ATOM 0 H ASP A 57 -9.037 1.441 -7.742 1.00 1.18 H new ATOM 0 HA ASP A 57 -8.406 4.131 -7.895 1.00 1.36 H new ATOM 0 HB2 ASP A 57 -10.908 4.378 -7.678 1.00 1.61 H new ATOM 0 HB3 ASP A 57 -10.363 3.277 -8.928 1.00 1.61 H new ATOM 898 N TRP A 58 -9.248 3.217 -4.829 1.00 0.92 N ATOM 899 CA TRP A 58 -9.164 3.702 -3.460 1.00 0.77 C ATOM 900 C TRP A 58 -7.719 3.953 -3.037 1.00 0.72 C ATOM 901 O TRP A 58 -7.406 4.986 -2.438 1.00 0.76 O ATOM 902 CB TRP A 58 -9.891 2.798 -2.458 1.00 0.68 C ATOM 903 CG TRP A 58 -9.777 3.202 -1.016 1.00 0.61 C ATOM 904 CD1 TRP A 58 -10.625 4.011 -0.340 1.00 0.66 C ATOM 905 CD2 TRP A 58 -8.737 2.844 -0.055 1.00 0.55 C ATOM 906 NE1 TRP A 58 -10.137 4.251 0.914 1.00 0.70 N ATOM 907 CE2 TRP A 58 -9.031 3.479 1.188 1.00 0.61 C ATOM 908 CE3 TRP A 58 -7.549 2.082 -0.111 1.00 0.53 C ATOM 909 CZ2 TRP A 58 -8.233 3.319 2.329 1.00 0.65 C ATOM 910 CZ3 TRP A 58 -6.694 1.990 1.003 1.00 0.60 C ATOM 911 CH2 TRP A 58 -7.069 2.543 2.238 1.00 0.65 C ATOM 0 H TRP A 58 -9.536 2.244 -4.927 1.00 0.92 H new ATOM 0 HA TRP A 58 -9.687 4.658 -3.447 1.00 0.77 H new ATOM 0 HB2 TRP A 58 -10.947 2.766 -2.725 1.00 0.68 H new ATOM 0 HB3 TRP A 58 -9.505 1.784 -2.564 1.00 0.68 H new ATOM 0 HD1 TRP A 58 -11.550 4.408 -0.733 1.00 0.66 H new ATOM 0 HE1 TRP A 58 -10.543 4.921 1.567 1.00 0.70 H new ATOM 0 HE3 TRP A 58 -7.293 1.562 -1.022 1.00 0.53 H new ATOM 0 HZ2 TRP A 58 -8.510 3.786 3.263 1.00 0.65 H new ATOM 0 HZ3 TRP A 58 -5.742 1.490 0.907 1.00 0.60 H new ATOM 0 HH2 TRP A 58 -6.463 2.371 3.115 1.00 0.65 H new ATOM 922 N LEU A 59 -6.828 3.009 -3.327 1.00 0.72 N ATOM 923 CA LEU A 59 -5.412 3.178 -3.054 1.00 0.87 C ATOM 924 C LEU A 59 -4.852 4.435 -3.706 1.00 1.18 C ATOM 925 O LEU A 59 -3.985 5.102 -3.136 1.00 1.37 O ATOM 926 CB LEU A 59 -4.625 1.966 -3.542 1.00 0.83 C ATOM 927 CG LEU A 59 -4.137 1.120 -2.372 1.00 0.86 C ATOM 928 CD1 LEU A 59 -3.327 -0.035 -2.951 1.00 0.92 C ATOM 929 CD2 LEU A 59 -3.253 1.936 -1.416 1.00 0.95 C ATOM 0 H LEU A 59 -7.068 2.114 -3.754 1.00 0.72 H new ATOM 0 HA LEU A 59 -5.306 3.277 -1.974 1.00 0.87 H new ATOM 0 HB2 LEU A 59 -5.253 1.360 -4.196 1.00 0.83 H new ATOM 0 HB3 LEU A 59 -3.773 2.297 -4.136 1.00 0.83 H new ATOM 0 HG LEU A 59 -4.993 0.762 -1.800 1.00 0.86 H new ATOM 0 HD11 LEU A 59 -2.960 -0.664 -2.140 1.00 0.92 H new ATOM 0 HD12 LEU A 59 -3.959 -0.627 -3.612 1.00 0.92 H new ATOM 0 HD13 LEU A 59 -2.482 0.360 -3.515 1.00 0.92 H new ATOM 0 HD21 LEU A 59 -2.923 1.301 -0.594 1.00 0.95 H new ATOM 0 HD22 LEU A 59 -2.384 2.312 -1.956 1.00 0.95 H new ATOM 0 HD23 LEU A 59 -3.824 2.775 -1.019 1.00 0.95 H new ATOM 941 N LEU A 60 -5.343 4.783 -4.889 1.00 1.30 N ATOM 942 CA LEU A 60 -5.017 6.070 -5.447 1.00 1.60 C ATOM 943 C LEU A 60 -5.635 7.175 -4.586 1.00 1.75 C ATOM 944 O LEU A 60 -4.915 8.093 -4.201 1.00 1.89 O ATOM 945 CB LEU A 60 -5.392 6.129 -6.939 1.00 1.73 C ATOM 946 CG LEU A 60 -4.396 5.413 -7.890 1.00 1.85 C ATOM 947 CD1 LEU A 60 -4.049 6.345 -9.062 1.00 3.12 C ATOM 948 CD2 LEU A 60 -3.081 4.930 -7.263 1.00 2.37 C ATOM 0 H LEU A 60 -5.954 4.201 -5.462 1.00 1.30 H new ATOM 0 HA LEU A 60 -3.940 6.235 -5.423 1.00 1.60 H new ATOM 0 HB2 LEU A 60 -6.379 5.685 -7.069 1.00 1.73 H new ATOM 0 HB3 LEU A 60 -5.471 7.174 -7.238 1.00 1.73 H new ATOM 0 HG LEU A 60 -4.924 4.511 -8.200 1.00 1.85 H new ATOM 0 HD11 LEU A 60 -3.350 5.844 -9.731 1.00 3.12 H new ATOM 0 HD12 LEU A 60 -4.958 6.596 -9.609 1.00 3.12 H new ATOM 0 HD13 LEU A 60 -3.593 7.258 -8.678 1.00 3.12 H new ATOM 0 HD21 LEU A 60 -2.470 4.447 -8.026 1.00 2.37 H new ATOM 0 HD22 LEU A 60 -2.540 5.782 -6.851 1.00 2.37 H new ATOM 0 HD23 LEU A 60 -3.298 4.218 -6.467 1.00 2.37 H new ATOM 960 N ASN A 61 -6.956 7.187 -4.374 1.00 1.65 N ATOM 961 CA ASN A 61 -7.618 8.405 -3.896 1.00 1.71 C ATOM 962 C ASN A 61 -8.994 8.163 -3.278 1.00 0.85 C ATOM 963 O ASN A 61 -9.920 8.912 -3.580 1.00 1.88 O ATOM 964 CB ASN A 61 -7.653 9.480 -5.014 1.00 3.06 C ATOM 965 CG ASN A 61 -7.814 8.978 -6.454 1.00 3.28 C ATOM 966 OD1 ASN A 61 -7.021 9.337 -7.318 1.00 4.58 O ATOM 967 ND2 ASN A 61 -8.812 8.152 -6.753 1.00 2.53 N ATOM 0 H ASN A 61 -7.574 6.389 -4.521 1.00 1.65 H new ATOM 0 HA ASN A 61 -7.013 8.785 -3.073 1.00 1.71 H new ATOM 0 HB2 ASN A 61 -8.473 10.165 -4.800 1.00 3.06 H new ATOM 0 HB3 ASN A 61 -6.731 10.058 -4.957 1.00 3.06 H new ATOM 0 HD21 ASN A 61 -8.923 7.811 -7.708 1.00 2.53 H new ATOM 0 HD22 ASN A 61 -9.466 7.859 -6.027 1.00 2.53 H new ATOM 974 N GLY A 62 -9.206 7.107 -2.505 1.00 0.72 N ATOM 975 CA GLY A 62 -10.579 6.747 -2.151 1.00 1.88 C ATOM 976 C GLY A 62 -11.009 7.290 -0.802 1.00 1.38 C ATOM 977 O GLY A 62 -12.143 7.717 -0.625 1.00 2.85 O ATOM 0 H GLY A 62 -8.479 6.503 -2.122 1.00 0.72 H new ATOM 0 HA2 GLY A 62 -11.256 7.122 -2.919 1.00 1.88 H new ATOM 0 HA3 GLY A 62 -10.673 5.661 -2.145 1.00 1.88 H new