USER MOD reduce.3.24.130724 H: found=0, std=0, add=474, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 472 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 1 LYS N :NH3+ 175:sc= 1.07 (180deg=1.06) USER MOD Set 1.2: A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0457) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc=-0.00697 K(o=-0.007,f=-4.4!) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0183 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -149:sc= 1.02 USER MOD Single : A 20 GLN : amide:sc= -0.151 K(o=-0.15,f=-0.94) USER MOD Single : A 21 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0508) USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ -135:sc= -1.84! (180deg=-4.41!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -3.25 K(o=-3.2,f=-11!) USER MOD Single : A 40 HIS : no HD1:sc= -0.122 K(o=-0.12,f=-1) USER MOD Single : A 41 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 50 ASN : amide:sc= -0.186 K(o=-0.19,f=-1.7!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 1 3.124 -7.948 -8.565 1.00 0.00 N ATOM 21 CA LYS A 1 2.551 -7.917 -7.225 1.00 0.00 C ATOM 22 C LYS A 1 1.651 -6.698 -7.045 1.00 0.00 C ATOM 23 O LYS A 1 2.030 -5.578 -7.387 1.00 0.00 O ATOM 24 CB LYS A 1 3.664 -7.908 -6.173 1.00 0.00 C ATOM 25 CG LYS A 1 3.520 -9.003 -5.127 1.00 0.00 C ATOM 26 CD LYS A 1 4.515 -10.131 -5.357 1.00 0.00 C ATOM 27 CE LYS A 1 3.846 -11.494 -5.266 1.00 0.00 C ATOM 28 NZ LYS A 1 3.564 -12.065 -6.612 1.00 0.00 N ATOM 0 H1 LYS A 1 3.797 -8.737 -8.636 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.365 -8.076 -9.264 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.619 -7.053 -8.752 1.00 0.00 H new ATOM 0 HA LYS A 1 1.945 -8.813 -7.094 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.626 -8.019 -6.673 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.673 -6.939 -5.674 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.671 -8.580 -4.134 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.506 -9.401 -5.153 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.976 -10.016 -6.338 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.315 -10.068 -4.619 1.00 0.00 H new ATOM 0 HE2 LYS A 1 4.488 -12.177 -4.709 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.914 -11.405 -4.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 3.108 -12.994 -6.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.931 -11.426 -7.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 4.455 -12.174 -7.136 1.00 0.00 H new ATOM 42 N ALA A 2 0.458 -6.925 -6.505 1.00 0.00 N ATOM 43 CA ALA A 2 -0.497 -5.848 -6.278 1.00 0.00 C ATOM 44 C ALA A 2 -1.372 -6.141 -5.064 1.00 0.00 C ATOM 45 O ALA A 2 -1.607 -7.299 -4.720 1.00 0.00 O ATOM 46 CB ALA A 2 -1.359 -5.637 -7.514 1.00 0.00 C ATOM 0 H ALA A 2 0.130 -7.847 -6.216 1.00 0.00 H new ATOM 0 HA ALA A 2 0.062 -4.934 -6.080 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.068 -4.830 -7.330 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.724 -5.376 -8.360 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.904 -6.554 -7.738 1.00 0.00 H new ATOM 52 N ALA A 3 -1.853 -5.084 -4.418 1.00 0.00 N ATOM 53 CA ALA A 3 -2.703 -5.231 -3.242 1.00 0.00 C ATOM 54 C ALA A 3 -3.918 -4.314 -3.326 1.00 0.00 C ATOM 55 O ALA A 3 -3.815 -3.169 -3.767 1.00 0.00 O ATOM 56 CB ALA A 3 -1.907 -4.946 -1.978 1.00 0.00 C ATOM 0 H ALA A 3 -1.669 -4.118 -4.688 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.061 -6.260 -3.207 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.553 -5.059 -1.108 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.075 -5.647 -1.906 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.521 -3.927 -2.013 1.00 0.00 H new ATOM 62 N ARG A 4 -5.069 -4.825 -2.901 1.00 0.00 N ATOM 63 CA ARG A 4 -6.305 -4.053 -2.929 1.00 0.00 C ATOM 64 C ARG A 4 -6.639 -3.507 -1.544 1.00 0.00 C ATOM 65 O ARG A 4 -6.821 -4.268 -0.594 1.00 0.00 O ATOM 66 CB ARG A 4 -7.458 -4.919 -3.441 1.00 0.00 C ATOM 67 CG ARG A 4 -8.411 -4.179 -4.367 1.00 0.00 C ATOM 68 CD ARG A 4 -8.952 -5.093 -5.454 1.00 0.00 C ATOM 69 NE ARG A 4 -9.246 -4.366 -6.687 1.00 0.00 N ATOM 70 CZ ARG A 4 -9.836 -4.912 -7.748 1.00 0.00 C ATOM 71 NH1 ARG A 4 -10.196 -6.190 -7.731 1.00 0.00 N ATOM 72 NH2 ARG A 4 -10.067 -4.180 -8.828 1.00 0.00 N ATOM 0 H ARG A 4 -5.171 -5.771 -2.533 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.163 -3.210 -3.606 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.048 -5.780 -3.968 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.018 -5.304 -2.589 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.239 -3.771 -3.788 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.894 -3.335 -4.824 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.225 -5.879 -5.661 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.858 -5.583 -5.098 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.984 -3.382 -6.738 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.021 -6.758 -6.902 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.648 -6.603 -8.547 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.793 -3.198 -8.847 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.519 -4.599 -9.641 1.00 0.00 H new ATOM 86 N LEU A 5 -6.717 -2.185 -1.439 1.00 0.00 N ATOM 87 CA LEU A 5 -7.029 -1.537 -0.170 1.00 0.00 C ATOM 88 C LEU A 5 -8.514 -1.664 0.154 1.00 0.00 C ATOM 89 O LEU A 5 -9.353 -1.723 -0.745 1.00 0.00 O ATOM 90 CB LEU A 5 -6.629 -0.060 -0.217 1.00 0.00 C ATOM 91 CG LEU A 5 -6.102 0.509 1.102 1.00 0.00 C ATOM 92 CD1 LEU A 5 -4.582 0.472 1.131 1.00 0.00 C ATOM 93 CD2 LEU A 5 -6.606 1.930 1.309 1.00 0.00 C ATOM 0 H LEU A 5 -6.569 -1.541 -2.216 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.461 -2.036 0.615 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.864 0.070 -0.983 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.494 0.526 -0.528 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.476 -0.111 1.917 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.226 0.881 2.077 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.241 -0.558 1.030 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.188 1.067 0.307 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.221 2.319 2.252 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.262 2.561 0.489 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.696 1.929 1.334 1.00 0.00 H new ATOM 105 N LYS A 6 -8.831 -1.706 1.444 1.00 0.00 N ATOM 106 CA LYS A 6 -10.216 -1.826 1.887 1.00 0.00 C ATOM 107 C LYS A 6 -10.492 -0.921 3.086 1.00 0.00 C ATOM 108 O LYS A 6 -11.452 -1.134 3.826 1.00 0.00 O ATOM 109 CB LYS A 6 -10.533 -3.278 2.248 1.00 0.00 C ATOM 110 CG LYS A 6 -10.753 -4.172 1.038 1.00 0.00 C ATOM 111 CD LYS A 6 -11.868 -3.644 0.149 1.00 0.00 C ATOM 112 CE LYS A 6 -12.796 -4.759 -0.304 1.00 0.00 C ATOM 113 NZ LYS A 6 -12.072 -5.808 -1.074 1.00 0.00 N ATOM 0 H LYS A 6 -8.149 -1.659 2.201 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.859 -1.511 1.065 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.715 -3.682 2.844 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -11.425 -3.302 2.874 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.830 -4.241 0.463 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.998 -5.181 1.370 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.440 -2.891 0.690 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.437 -3.151 -0.723 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -13.271 -5.211 0.566 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -13.592 -4.341 -0.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.755 -6.496 -1.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.556 -5.366 -1.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.399 -6.295 -0.449 1.00 0.00 H new ATOM 127 N PHE A 7 -9.646 0.090 3.273 1.00 0.00 N ATOM 128 CA PHE A 7 -9.805 1.023 4.383 1.00 0.00 C ATOM 129 C PHE A 7 -9.168 2.370 4.057 1.00 0.00 C ATOM 130 O PHE A 7 -7.957 2.463 3.861 1.00 0.00 O ATOM 131 CB PHE A 7 -9.181 0.448 5.656 1.00 0.00 C ATOM 132 CG PHE A 7 -9.559 -0.982 5.920 1.00 0.00 C ATOM 133 CD1 PHE A 7 -8.849 -2.019 5.336 1.00 0.00 C ATOM 134 CD2 PHE A 7 -10.624 -1.289 6.751 1.00 0.00 C ATOM 135 CE1 PHE A 7 -9.194 -3.335 5.576 1.00 0.00 C ATOM 136 CE2 PHE A 7 -10.975 -2.603 6.995 1.00 0.00 C ATOM 137 CZ PHE A 7 -10.259 -3.628 6.407 1.00 0.00 C ATOM 0 H PHE A 7 -8.846 0.283 2.671 1.00 0.00 H new ATOM 0 HA PHE A 7 -10.872 1.174 4.546 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.096 0.520 5.583 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -9.485 1.058 6.507 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -8.016 -1.796 4.686 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -11.187 -0.492 7.214 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.632 -4.134 5.115 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -11.808 -2.829 7.644 1.00 0.00 H new ATOM 0 HZ PHE A 7 -10.531 -4.656 6.596 1.00 0.00 H new ATOM 147 N ASP A 8 -9.992 3.412 4.002 1.00 0.00 N ATOM 148 CA ASP A 8 -9.506 4.754 3.701 1.00 0.00 C ATOM 149 C ASP A 8 -8.549 5.241 4.785 1.00 0.00 C ATOM 150 O ASP A 8 -8.948 5.455 5.929 1.00 0.00 O ATOM 151 CB ASP A 8 -10.679 5.727 3.566 1.00 0.00 C ATOM 152 CG ASP A 8 -10.259 7.061 2.981 1.00 0.00 C ATOM 153 OD1 ASP A 8 -9.418 7.066 2.057 1.00 0.00 O ATOM 154 OD2 ASP A 8 -10.771 8.101 3.446 1.00 0.00 O ATOM 0 H ASP A 8 -10.998 3.353 4.162 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.966 4.714 2.755 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -11.446 5.281 2.933 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -11.128 5.888 4.546 1.00 0.00 H new ATOM 159 N PHE A 9 -7.284 5.414 4.416 1.00 0.00 N ATOM 160 CA PHE A 9 -6.269 5.876 5.356 1.00 0.00 C ATOM 161 C PHE A 9 -5.679 7.209 4.908 1.00 0.00 C ATOM 162 O PHE A 9 -5.393 7.408 3.727 1.00 0.00 O ATOM 163 CB PHE A 9 -5.158 4.833 5.494 1.00 0.00 C ATOM 164 CG PHE A 9 -4.654 4.675 6.900 1.00 0.00 C ATOM 165 CD1 PHE A 9 -4.132 5.759 7.589 1.00 0.00 C ATOM 166 CD2 PHE A 9 -4.701 3.444 7.534 1.00 0.00 C ATOM 167 CE1 PHE A 9 -3.667 5.618 8.882 1.00 0.00 C ATOM 168 CE2 PHE A 9 -4.238 3.296 8.828 1.00 0.00 C ATOM 169 CZ PHE A 9 -3.720 4.385 9.503 1.00 0.00 C ATOM 0 H PHE A 9 -6.937 5.241 3.472 1.00 0.00 H new ATOM 0 HA PHE A 9 -6.746 6.018 6.326 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.528 3.871 5.139 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.326 5.113 4.848 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.088 6.725 7.109 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.104 2.590 7.011 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.262 6.471 9.407 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.281 2.331 9.311 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.357 4.272 10.514 1.00 0.00 H new ATOM 179 N GLN A 10 -5.500 8.120 5.859 1.00 0.00 N ATOM 180 CA GLN A 10 -4.943 9.435 5.563 1.00 0.00 C ATOM 181 C GLN A 10 -3.459 9.487 5.909 1.00 0.00 C ATOM 182 O GLN A 10 -3.047 9.060 6.988 1.00 0.00 O ATOM 183 CB GLN A 10 -5.698 10.517 6.337 1.00 0.00 C ATOM 184 CG GLN A 10 -5.772 10.255 7.832 1.00 0.00 C ATOM 185 CD GLN A 10 -5.464 11.491 8.656 1.00 0.00 C ATOM 186 OE1 GLN A 10 -4.480 11.529 9.396 1.00 0.00 O ATOM 187 NE2 GLN A 10 -6.307 12.509 8.533 1.00 0.00 N ATOM 0 H GLN A 10 -5.733 7.972 6.841 1.00 0.00 H new ATOM 0 HA GLN A 10 -5.055 9.618 4.494 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.213 11.478 6.169 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.710 10.597 5.940 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.769 9.893 8.085 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.070 9.464 8.094 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -7.110 12.434 7.908 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.152 13.366 9.063 1.00 0.00 H new ATOM 196 N ALA A 11 -2.659 10.011 4.986 1.00 0.00 N ATOM 197 CA ALA A 11 -1.220 10.118 5.194 1.00 0.00 C ATOM 198 C ALA A 11 -0.885 11.258 6.149 1.00 0.00 C ATOM 199 O ALA A 11 -1.213 12.416 5.889 1.00 0.00 O ATOM 200 CB ALA A 11 -0.510 10.315 3.863 1.00 0.00 C ATOM 0 H ALA A 11 -2.983 10.368 4.087 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.873 9.189 5.646 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.564 10.394 4.032 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.714 9.465 3.212 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.871 11.228 3.390 1.00 0.00 H new ATOM 206 N GLN A 12 -0.231 10.923 7.256 1.00 0.00 N ATOM 207 CA GLN A 12 0.149 11.916 8.251 1.00 0.00 C ATOM 208 C GLN A 12 1.481 12.566 7.891 1.00 0.00 C ATOM 209 O GLN A 12 1.670 13.767 8.084 1.00 0.00 O ATOM 210 CB GLN A 12 0.239 11.276 9.638 1.00 0.00 C ATOM 211 CG GLN A 12 0.876 9.894 9.643 1.00 0.00 C ATOM 212 CD GLN A 12 -0.151 8.780 9.691 1.00 0.00 C ATOM 213 OE1 GLN A 12 -1.014 8.676 8.819 1.00 0.00 O ATOM 214 NE2 GLN A 12 -0.063 7.938 10.715 1.00 0.00 N ATOM 0 H GLN A 12 0.047 9.969 7.486 1.00 0.00 H new ATOM 0 HA GLN A 12 -0.620 12.688 8.266 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.813 11.932 10.293 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.764 11.204 10.059 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.491 9.778 8.751 1.00 0.00 H new ATOM 0 HG3 GLN A 12 1.541 9.807 10.502 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.668 8.061 11.415 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.727 7.168 10.801 1.00 0.00 H new ATOM 223 N SER A 13 2.402 11.764 7.368 1.00 0.00 N ATOM 224 CA SER A 13 3.718 12.260 6.980 1.00 0.00 C ATOM 225 C SER A 13 3.813 12.426 5.466 1.00 0.00 C ATOM 226 O SER A 13 3.030 11.838 4.719 1.00 0.00 O ATOM 227 CB SER A 13 4.810 11.308 7.470 1.00 0.00 C ATOM 228 OG SER A 13 4.374 9.960 7.416 1.00 0.00 O ATOM 0 H SER A 13 2.262 10.767 7.203 1.00 0.00 H new ATOM 0 HA SER A 13 3.862 13.236 7.444 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.704 11.429 6.858 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.087 11.563 8.493 1.00 0.00 H new ATOM 0 HG SER A 13 5.091 9.371 7.733 1.00 0.00 H new ATOM 234 N PRO A 14 4.778 13.232 4.991 1.00 0.00 N ATOM 235 CA PRO A 14 4.971 13.471 3.556 1.00 0.00 C ATOM 236 C PRO A 14 5.362 12.202 2.807 1.00 0.00 C ATOM 237 O PRO A 14 5.085 12.063 1.615 1.00 0.00 O ATOM 238 CB PRO A 14 6.112 14.494 3.508 1.00 0.00 C ATOM 239 CG PRO A 14 6.812 14.353 4.815 1.00 0.00 C ATOM 240 CD PRO A 14 5.754 13.970 5.810 1.00 0.00 C ATOM 0 HA PRO A 14 4.055 13.817 3.076 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.787 14.294 2.676 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.730 15.506 3.372 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.591 13.592 4.761 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.297 15.286 5.101 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.159 13.351 6.611 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.306 14.846 6.280 1.00 0.00 H new ATOM 248 N LYS A 15 6.004 11.277 3.512 1.00 0.00 N ATOM 249 CA LYS A 15 6.430 10.018 2.912 1.00 0.00 C ATOM 250 C LYS A 15 5.238 9.094 2.679 1.00 0.00 C ATOM 251 O LYS A 15 5.248 8.272 1.763 1.00 0.00 O ATOM 252 CB LYS A 15 7.463 9.326 3.806 1.00 0.00 C ATOM 253 CG LYS A 15 8.673 8.806 3.047 1.00 0.00 C ATOM 254 CD LYS A 15 9.086 7.425 3.530 1.00 0.00 C ATOM 255 CE LYS A 15 10.255 6.880 2.726 1.00 0.00 C ATOM 256 NZ LYS A 15 11.149 6.025 3.554 1.00 0.00 N ATOM 0 H LYS A 15 6.241 11.375 4.499 1.00 0.00 H new ATOM 0 HA LYS A 15 6.886 10.240 1.947 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.798 10.027 4.570 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.984 8.495 4.324 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.445 8.766 1.982 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.505 9.499 3.170 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.359 7.474 4.584 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.240 6.743 3.451 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.877 6.301 1.884 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.828 7.709 2.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.933 5.673 2.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 11.530 6.584 4.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.609 5.219 3.929 1.00 0.00 H new ATOM 270 N GLU A 16 4.212 9.237 3.512 1.00 0.00 N ATOM 271 CA GLU A 16 3.012 8.416 3.394 1.00 0.00 C ATOM 272 C GLU A 16 2.143 8.888 2.233 1.00 0.00 C ATOM 273 O GLU A 16 2.310 10.001 1.734 1.00 0.00 O ATOM 274 CB GLU A 16 2.210 8.458 4.697 1.00 0.00 C ATOM 275 CG GLU A 16 2.570 7.347 5.670 1.00 0.00 C ATOM 276 CD GLU A 16 1.414 6.401 5.932 1.00 0.00 C ATOM 277 OE1 GLU A 16 0.251 6.850 5.854 1.00 0.00 O ATOM 278 OE2 GLU A 16 1.672 5.212 6.214 1.00 0.00 O ATOM 0 H GLU A 16 4.187 9.913 4.275 1.00 0.00 H new ATOM 0 HA GLU A 16 3.321 7.389 3.199 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.371 9.421 5.182 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.148 8.394 4.462 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.414 6.782 5.274 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.895 7.787 6.613 1.00 0.00 H new ATOM 285 N LEU A 17 1.215 8.037 1.809 1.00 0.00 N ATOM 286 CA LEU A 17 0.320 8.371 0.707 1.00 0.00 C ATOM 287 C LEU A 17 -1.130 8.073 1.073 1.00 0.00 C ATOM 288 O LEU A 17 -1.453 6.977 1.530 1.00 0.00 O ATOM 289 CB LEU A 17 0.712 7.591 -0.550 1.00 0.00 C ATOM 290 CG LEU A 17 -0.166 7.856 -1.774 1.00 0.00 C ATOM 291 CD1 LEU A 17 0.640 7.698 -3.054 1.00 0.00 C ATOM 292 CD2 LEU A 17 -1.367 6.921 -1.780 1.00 0.00 C ATOM 0 H LEU A 17 1.063 7.112 2.211 1.00 0.00 H new ATOM 0 HA LEU A 17 0.413 9.439 0.508 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.744 7.833 -0.803 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.681 6.525 -0.323 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.529 8.883 -1.722 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.001 7.890 -3.914 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.468 8.407 -3.053 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.032 6.683 -3.114 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.981 7.123 -2.658 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.023 5.887 -1.808 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.958 7.082 -0.879 1.00 0.00 H new ATOM 304 N THR A 18 -2.000 9.056 0.867 1.00 0.00 N ATOM 305 CA THR A 18 -3.417 8.899 1.174 1.00 0.00 C ATOM 306 C THR A 18 -4.157 8.263 0.003 1.00 0.00 C ATOM 307 O THR A 18 -4.135 8.781 -1.114 1.00 0.00 O ATOM 308 CB THR A 18 -4.041 10.254 1.512 1.00 0.00 C ATOM 309 OG1 THR A 18 -3.318 10.896 2.547 1.00 0.00 O ATOM 310 CG2 THR A 18 -5.485 10.154 1.954 1.00 0.00 C ATOM 0 H THR A 18 -1.749 9.969 0.489 1.00 0.00 H new ATOM 0 HA THR A 18 -3.506 8.241 2.039 1.00 0.00 H new ATOM 0 HB THR A 18 -4.000 10.829 0.587 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.928 11.451 3.077 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.867 11.150 2.178 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.080 9.709 1.156 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.550 9.531 2.846 1.00 0.00 H new ATOM 318 N LEU A 19 -4.811 7.136 0.264 1.00 0.00 N ATOM 319 CA LEU A 19 -5.556 6.430 -0.771 1.00 0.00 C ATOM 320 C LEU A 19 -6.793 5.753 -0.188 1.00 0.00 C ATOM 321 O LEU A 19 -6.748 5.193 0.907 1.00 0.00 O ATOM 322 CB LEU A 19 -4.663 5.390 -1.451 1.00 0.00 C ATOM 323 CG LEU A 19 -4.250 4.211 -0.567 1.00 0.00 C ATOM 324 CD1 LEU A 19 -3.865 3.012 -1.421 1.00 0.00 C ATOM 325 CD2 LEU A 19 -3.100 4.607 0.350 1.00 0.00 C ATOM 0 H LEU A 19 -4.840 6.693 1.182 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.881 7.161 -1.512 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.185 5.003 -2.326 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.762 5.887 -1.811 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.102 3.931 0.053 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.574 2.184 -0.775 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.716 2.713 -2.033 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.029 3.279 -2.067 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.820 3.756 0.971 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.244 4.914 -0.251 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.411 5.434 0.988 1.00 0.00 H new ATOM 337 N GLN A 20 -7.895 5.808 -0.929 1.00 0.00 N ATOM 338 CA GLN A 20 -9.145 5.200 -0.486 1.00 0.00 C ATOM 339 C GLN A 20 -9.188 3.720 -0.852 1.00 0.00 C ATOM 340 O GLN A 20 -8.396 3.249 -1.668 1.00 0.00 O ATOM 341 CB GLN A 20 -10.339 5.927 -1.108 1.00 0.00 C ATOM 342 CG GLN A 20 -11.552 5.995 -0.195 1.00 0.00 C ATOM 343 CD GLN A 20 -12.012 7.417 0.063 1.00 0.00 C ATOM 344 OE1 GLN A 20 -11.203 8.345 0.107 1.00 0.00 O ATOM 345 NE2 GLN A 20 -13.316 7.596 0.237 1.00 0.00 N ATOM 0 H GLN A 20 -7.948 6.267 -1.838 1.00 0.00 H new ATOM 0 HA GLN A 20 -9.200 5.290 0.599 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -10.038 6.940 -1.375 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.619 5.423 -2.033 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -12.369 5.428 -0.641 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -11.314 5.517 0.755 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -13.951 6.799 0.192 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.683 8.531 0.415 1.00 0.00 H new ATOM 354 N LYS A 21 -10.118 2.991 -0.243 1.00 0.00 N ATOM 355 CA LYS A 21 -10.268 1.567 -0.500 1.00 0.00 C ATOM 356 C LYS A 21 -10.483 1.296 -1.986 1.00 0.00 C ATOM 357 O LYS A 21 -11.074 2.109 -2.697 1.00 0.00 O ATOM 358 CB LYS A 21 -11.442 1.016 0.307 1.00 0.00 C ATOM 359 CG LYS A 21 -12.736 1.786 0.102 1.00 0.00 C ATOM 360 CD LYS A 21 -13.897 1.137 0.842 1.00 0.00 C ATOM 361 CE LYS A 21 -14.602 2.128 1.755 1.00 0.00 C ATOM 362 NZ LYS A 21 -15.219 3.246 0.989 1.00 0.00 N ATOM 0 H LYS A 21 -10.781 3.367 0.435 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.350 1.066 -0.194 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.602 -0.027 0.034 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.183 1.032 1.366 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.609 2.811 0.450 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.965 1.837 -0.962 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.609 0.735 0.122 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.530 0.296 1.431 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.373 1.611 2.326 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.888 2.531 2.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.881 3.763 1.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.475 3.893 0.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.733 2.863 0.170 1.00 0.00 H new ATOM 376 N GLY A 22 -9.998 0.149 -2.449 1.00 0.00 N ATOM 377 CA GLY A 22 -10.146 -0.209 -3.848 1.00 0.00 C ATOM 378 C GLY A 22 -8.936 0.169 -4.683 1.00 0.00 C ATOM 379 O GLY A 22 -8.792 -0.285 -5.818 1.00 0.00 O ATOM 0 H GLY A 22 -9.505 -0.540 -1.881 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.316 -1.283 -3.928 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.030 0.284 -4.253 1.00 0.00 H new ATOM 383 N ASP A 23 -8.063 1.003 -4.123 1.00 0.00 N ATOM 384 CA ASP A 23 -6.863 1.440 -4.828 1.00 0.00 C ATOM 385 C ASP A 23 -5.869 0.292 -4.979 1.00 0.00 C ATOM 386 O ASP A 23 -5.787 -0.588 -4.123 1.00 0.00 O ATOM 387 CB ASP A 23 -6.207 2.604 -4.085 1.00 0.00 C ATOM 388 CG ASP A 23 -5.010 3.164 -4.828 1.00 0.00 C ATOM 389 OD1 ASP A 23 -3.895 2.630 -4.645 1.00 0.00 O ATOM 390 OD2 ASP A 23 -5.187 4.135 -5.593 1.00 0.00 O ATOM 0 H ASP A 23 -8.165 1.389 -3.184 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.158 1.772 -5.823 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.941 3.396 -3.936 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.893 2.269 -3.096 1.00 0.00 H new ATOM 395 N ILE A 24 -5.114 0.310 -6.075 1.00 0.00 N ATOM 396 CA ILE A 24 -4.124 -0.728 -6.339 1.00 0.00 C ATOM 397 C ILE A 24 -2.711 -0.153 -6.323 1.00 0.00 C ATOM 398 O ILE A 24 -2.450 0.893 -6.916 1.00 0.00 O ATOM 399 CB ILE A 24 -4.371 -1.411 -7.698 1.00 0.00 C ATOM 400 CG1 ILE A 24 -5.851 -1.768 -7.855 1.00 0.00 C ATOM 401 CG2 ILE A 24 -3.505 -2.654 -7.831 1.00 0.00 C ATOM 402 CD1 ILE A 24 -6.379 -2.658 -6.751 1.00 0.00 C ATOM 0 H ILE A 24 -5.170 1.032 -6.793 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.224 -1.469 -5.546 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.099 -0.715 -8.491 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.437 -0.849 -7.882 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -5.996 -2.267 -8.813 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.691 -3.125 -8.796 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.454 -2.374 -7.760 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.749 -3.354 -7.032 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -7.434 -2.870 -6.927 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.818 -3.593 -6.738 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.266 -2.153 -5.791 1.00 0.00 H new ATOM 414 N VAL A 25 -1.803 -0.844 -5.641 1.00 0.00 N ATOM 415 CA VAL A 25 -0.418 -0.400 -5.548 1.00 0.00 C ATOM 416 C VAL A 25 0.549 -1.570 -5.698 1.00 0.00 C ATOM 417 O VAL A 25 0.153 -2.732 -5.601 1.00 0.00 O ATOM 418 CB VAL A 25 -0.145 0.310 -4.208 1.00 0.00 C ATOM 419 CG1 VAL A 25 -0.982 1.574 -4.093 1.00 0.00 C ATOM 420 CG2 VAL A 25 -0.418 -0.627 -3.041 1.00 0.00 C ATOM 0 H VAL A 25 -2.002 -1.713 -5.145 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.257 0.305 -6.364 1.00 0.00 H new ATOM 0 HB VAL A 25 0.907 0.594 -4.177 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.776 2.062 -3.140 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.732 2.252 -4.909 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.040 1.316 -4.147 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.220 -0.108 -2.103 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.460 -0.945 -3.066 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.230 -1.500 -3.116 1.00 0.00 H new ATOM 430 N TYR A 26 1.819 -1.255 -5.932 1.00 0.00 N ATOM 431 CA TYR A 26 2.846 -2.279 -6.093 1.00 0.00 C ATOM 432 C TYR A 26 3.821 -2.257 -4.921 1.00 0.00 C ATOM 433 O TYR A 26 4.485 -1.251 -4.673 1.00 0.00 O ATOM 434 CB TYR A 26 3.603 -2.071 -7.406 1.00 0.00 C ATOM 435 CG TYR A 26 4.312 -3.312 -7.901 1.00 0.00 C ATOM 436 CD1 TYR A 26 5.435 -3.800 -7.245 1.00 0.00 C ATOM 437 CD2 TYR A 26 3.858 -3.994 -9.022 1.00 0.00 C ATOM 438 CE1 TYR A 26 6.086 -4.934 -7.694 1.00 0.00 C ATOM 439 CE2 TYR A 26 4.503 -5.129 -9.477 1.00 0.00 C ATOM 440 CZ TYR A 26 5.616 -5.594 -8.809 1.00 0.00 C ATOM 441 OH TYR A 26 6.261 -6.724 -9.259 1.00 0.00 O ATOM 0 H TYR A 26 2.162 -0.298 -6.014 1.00 0.00 H new ATOM 0 HA TYR A 26 2.355 -3.252 -6.117 1.00 0.00 H new ATOM 0 HB2 TYR A 26 2.902 -1.734 -8.170 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.335 -1.274 -7.271 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.805 -3.286 -6.371 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.987 -3.632 -9.547 1.00 0.00 H new ATOM 0 HE1 TYR A 26 6.958 -5.301 -7.174 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.137 -5.648 -10.350 1.00 0.00 H new ATOM 0 HH TYR A 26 5.802 -7.068 -10.054 1.00 0.00 H new ATOM 451 N ILE A 27 3.901 -3.372 -4.202 1.00 0.00 N ATOM 452 CA ILE A 27 4.795 -3.479 -3.055 1.00 0.00 C ATOM 453 C ILE A 27 6.221 -3.797 -3.495 1.00 0.00 C ATOM 454 O ILE A 27 6.439 -4.602 -4.401 1.00 0.00 O ATOM 455 CB ILE A 27 4.315 -4.557 -2.059 1.00 0.00 C ATOM 456 CG1 ILE A 27 2.889 -4.253 -1.596 1.00 0.00 C ATOM 457 CG2 ILE A 27 5.253 -4.644 -0.861 1.00 0.00 C ATOM 458 CD1 ILE A 27 1.831 -4.626 -2.610 1.00 0.00 C ATOM 0 H ILE A 27 3.358 -4.214 -4.393 1.00 0.00 H new ATOM 0 HA ILE A 27 4.783 -2.510 -2.555 1.00 0.00 H new ATOM 0 HB ILE A 27 4.322 -5.521 -2.568 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.695 -4.789 -0.667 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.807 -3.189 -1.373 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.895 -5.410 -0.173 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.255 -4.903 -1.202 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.281 -3.682 -0.350 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.845 -4.382 -2.214 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.999 -4.070 -3.532 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.885 -5.695 -2.816 1.00 0.00 H new ATOM 470 N HIS A 28 7.186 -3.160 -2.842 1.00 0.00 N ATOM 471 CA HIS A 28 8.594 -3.373 -3.156 1.00 0.00 C ATOM 472 C HIS A 28 9.281 -4.150 -2.038 1.00 0.00 C ATOM 473 O HIS A 28 9.689 -5.296 -2.224 1.00 0.00 O ATOM 474 CB HIS A 28 9.294 -2.031 -3.369 1.00 0.00 C ATOM 475 CG HIS A 28 10.386 -2.078 -4.392 1.00 0.00 C ATOM 476 ND1 HIS A 28 10.326 -1.396 -5.590 1.00 0.00 N ATOM 477 CD2 HIS A 28 11.573 -2.730 -4.392 1.00 0.00 C ATOM 478 CE1 HIS A 28 11.428 -1.628 -6.281 1.00 0.00 C ATOM 479 NE2 HIS A 28 12.201 -2.433 -5.576 1.00 0.00 N ATOM 0 H HIS A 28 7.019 -2.491 -2.091 1.00 0.00 H new ATOM 0 HA HIS A 28 8.659 -3.957 -4.074 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.555 -1.290 -3.673 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.711 -1.694 -2.420 1.00 0.00 H new ATOM 0 HD2 HIS A 28 11.955 -3.365 -3.607 1.00 0.00 H new ATOM 0 HE1 HIS A 28 11.657 -1.227 -7.257 1.00 0.00 H new ATOM 0 HE2 HIS A 28 13.116 -2.778 -5.864 1.00 0.00 H new ATOM 488 N LYS A 29 9.395 -3.520 -0.873 1.00 0.00 N ATOM 489 CA LYS A 29 10.021 -4.152 0.282 1.00 0.00 C ATOM 490 C LYS A 29 8.994 -4.371 1.388 1.00 0.00 C ATOM 491 O LYS A 29 8.097 -3.551 1.585 1.00 0.00 O ATOM 492 CB LYS A 29 11.184 -3.301 0.799 1.00 0.00 C ATOM 493 CG LYS A 29 10.787 -1.885 1.181 1.00 0.00 C ATOM 494 CD LYS A 29 10.464 -1.779 2.662 1.00 0.00 C ATOM 495 CE LYS A 29 9.852 -0.431 3.009 1.00 0.00 C ATOM 496 NZ LYS A 29 10.603 0.259 4.094 1.00 0.00 N ATOM 0 H LYS A 29 9.061 -2.571 -0.704 1.00 0.00 H new ATOM 0 HA LYS A 29 10.414 -5.120 -0.028 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.623 -3.792 1.668 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.958 -3.257 0.033 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.598 -1.199 0.934 1.00 0.00 H new ATOM 0 HG3 LYS A 29 9.920 -1.578 0.595 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.774 -2.575 2.942 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.374 -1.926 3.244 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.837 0.200 2.120 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.816 -0.572 3.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.932 0.648 4.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.234 -0.420 4.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.168 1.032 3.688 1.00 0.00 H new ATOM 510 N GLU A 30 9.120 -5.487 2.098 1.00 0.00 N ATOM 511 CA GLU A 30 8.190 -5.815 3.173 1.00 0.00 C ATOM 512 C GLU A 30 8.821 -5.634 4.543 1.00 0.00 C ATOM 513 O GLU A 30 9.654 -6.434 4.970 1.00 0.00 O ATOM 514 CB GLU A 30 7.689 -7.252 3.018 1.00 0.00 C ATOM 515 CG GLU A 30 6.886 -7.483 1.748 1.00 0.00 C ATOM 516 CD GLU A 30 5.517 -8.076 2.020 1.00 0.00 C ATOM 517 OE1 GLU A 30 4.926 -7.747 3.070 1.00 0.00 O ATOM 518 OE2 GLU A 30 5.037 -8.870 1.184 1.00 0.00 O ATOM 0 H GLU A 30 9.855 -6.178 1.949 1.00 0.00 H new ATOM 0 HA GLU A 30 7.349 -5.125 3.099 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.544 -7.929 3.026 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.072 -7.508 3.879 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.769 -6.537 1.220 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.441 -8.150 1.088 1.00 0.00 H new ATOM 525 N VAL A 31 8.395 -4.587 5.241 1.00 0.00 N ATOM 526 CA VAL A 31 8.892 -4.313 6.579 1.00 0.00 C ATOM 527 C VAL A 31 7.870 -4.762 7.608 1.00 0.00 C ATOM 528 O VAL A 31 6.930 -4.037 7.934 1.00 0.00 O ATOM 529 CB VAL A 31 9.201 -2.826 6.815 1.00 0.00 C ATOM 530 CG1 VAL A 31 10.432 -2.673 7.694 1.00 0.00 C ATOM 531 CG2 VAL A 31 9.384 -2.080 5.501 1.00 0.00 C ATOM 0 H VAL A 31 7.707 -3.916 4.900 1.00 0.00 H new ATOM 0 HA VAL A 31 9.825 -4.867 6.681 1.00 0.00 H new ATOM 0 HB VAL A 31 8.347 -2.385 7.329 1.00 0.00 H new ATOM 0 HG11 VAL A 31 10.637 -1.614 7.852 1.00 0.00 H new ATOM 0 HG12 VAL A 31 10.255 -3.155 8.655 1.00 0.00 H new ATOM 0 HG13 VAL A 31 11.288 -3.140 7.206 1.00 0.00 H new ATOM 0 HG21 VAL A 31 9.601 -1.032 5.705 1.00 0.00 H new ATOM 0 HG22 VAL A 31 10.212 -2.520 4.945 1.00 0.00 H new ATOM 0 HG23 VAL A 31 8.471 -2.153 4.911 1.00 0.00 H new ATOM 541 N ASP A 32 8.061 -5.966 8.100 1.00 0.00 N ATOM 542 CA ASP A 32 7.161 -6.551 9.087 1.00 0.00 C ATOM 543 C ASP A 32 7.147 -5.744 10.383 1.00 0.00 C ATOM 544 O ASP A 32 6.259 -5.920 11.217 1.00 0.00 O ATOM 545 CB ASP A 32 7.568 -7.996 9.381 1.00 0.00 C ATOM 546 CG ASP A 32 6.509 -8.745 10.167 1.00 0.00 C ATOM 547 OD1 ASP A 32 5.459 -9.078 9.579 1.00 0.00 O ATOM 548 OD2 ASP A 32 6.731 -8.999 11.369 1.00 0.00 O ATOM 0 H ASP A 32 8.838 -6.570 7.833 1.00 0.00 H new ATOM 0 HA ASP A 32 6.155 -6.534 8.668 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.756 -8.516 8.442 1.00 0.00 H new ATOM 0 HB3 ASP A 32 8.503 -8.001 9.940 1.00 0.00 H new ATOM 553 N LYS A 33 8.127 -4.857 10.555 1.00 0.00 N ATOM 554 CA LYS A 33 8.199 -4.035 11.758 1.00 0.00 C ATOM 555 C LYS A 33 6.867 -3.333 12.013 1.00 0.00 C ATOM 556 O LYS A 33 6.303 -3.440 13.101 1.00 0.00 O ATOM 557 CB LYS A 33 9.319 -3.000 11.630 1.00 0.00 C ATOM 558 CG LYS A 33 10.657 -3.482 12.169 1.00 0.00 C ATOM 559 CD LYS A 33 10.943 -2.909 13.548 1.00 0.00 C ATOM 560 CE LYS A 33 12.431 -2.689 13.762 1.00 0.00 C ATOM 561 NZ LYS A 33 12.744 -2.338 15.176 1.00 0.00 N ATOM 0 H LYS A 33 8.875 -4.692 9.882 1.00 0.00 H new ATOM 0 HA LYS A 33 8.415 -4.688 12.604 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.435 -2.731 10.580 1.00 0.00 H new ATOM 0 HB3 LYS A 33 9.028 -2.094 12.161 1.00 0.00 H new ATOM 0 HG2 LYS A 33 10.659 -4.571 12.219 1.00 0.00 H new ATOM 0 HG3 LYS A 33 11.452 -3.193 11.482 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.414 -1.964 13.667 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.561 -3.587 14.311 1.00 0.00 H new ATOM 0 HE2 LYS A 33 12.975 -3.591 13.483 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.778 -1.892 13.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 13.769 -2.196 15.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.245 -1.463 15.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 12.436 -3.110 15.802 1.00 0.00 H new ATOM 575 N ASN A 34 6.366 -2.630 10.994 1.00 0.00 N ATOM 576 CA ASN A 34 5.086 -1.919 11.095 1.00 0.00 C ATOM 577 C ASN A 34 4.892 -0.918 9.952 1.00 0.00 C ATOM 578 O ASN A 34 4.198 0.084 10.119 1.00 0.00 O ATOM 579 CB ASN A 34 4.975 -1.176 12.432 1.00 0.00 C ATOM 580 CG ASN A 34 6.187 -0.311 12.720 1.00 0.00 C ATOM 581 OD1 ASN A 34 7.319 -0.683 12.410 1.00 0.00 O ATOM 582 ND2 ASN A 34 5.954 0.852 13.318 1.00 0.00 N ATOM 0 H ASN A 34 6.826 -2.537 10.089 1.00 0.00 H new ATOM 0 HA ASN A 34 4.305 -2.677 11.029 1.00 0.00 H new ATOM 0 HB2 ASN A 34 4.081 -0.552 12.424 1.00 0.00 H new ATOM 0 HB3 ASN A 34 4.850 -1.900 13.237 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.730 1.477 13.538 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.999 1.120 13.557 1.00 0.00 H new ATOM 589 N TRP A 35 5.496 -1.182 8.793 1.00 0.00 N ATOM 590 CA TRP A 35 5.358 -0.279 7.653 1.00 0.00 C ATOM 591 C TRP A 35 5.681 -0.983 6.336 1.00 0.00 C ATOM 592 O TRP A 35 6.816 -1.400 6.108 1.00 0.00 O ATOM 593 CB TRP A 35 6.270 0.938 7.832 1.00 0.00 C ATOM 594 CG TRP A 35 5.550 2.248 7.720 1.00 0.00 C ATOM 595 CD1 TRP A 35 4.234 2.488 7.995 1.00 0.00 C ATOM 596 CD2 TRP A 35 6.108 3.499 7.302 1.00 0.00 C ATOM 597 NE1 TRP A 35 3.940 3.812 7.773 1.00 0.00 N ATOM 598 CE2 TRP A 35 5.074 4.453 7.347 1.00 0.00 C ATOM 599 CE3 TRP A 35 7.382 3.905 6.894 1.00 0.00 C ATOM 600 CZ2 TRP A 35 5.276 5.787 7.001 1.00 0.00 C ATOM 601 CZ3 TRP A 35 7.580 5.229 6.550 1.00 0.00 C ATOM 602 CH2 TRP A 35 6.532 6.156 6.606 1.00 0.00 C ATOM 0 H TRP A 35 6.077 -2.002 8.621 1.00 0.00 H new ATOM 0 HA TRP A 35 4.319 0.048 7.612 1.00 0.00 H new ATOM 0 HB2 TRP A 35 6.752 0.880 8.808 1.00 0.00 H new ATOM 0 HB3 TRP A 35 7.061 0.902 7.083 1.00 0.00 H new ATOM 0 HD1 TRP A 35 3.528 1.746 8.337 1.00 0.00 H new ATOM 0 HE1 TRP A 35 3.027 4.247 7.904 1.00 0.00 H new ATOM 0 HE3 TRP A 35 8.196 3.197 6.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 4.470 6.504 7.043 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 8.560 5.554 6.233 1.00 0.00 H new ATOM 0 HH2 TRP A 35 6.720 7.184 6.332 1.00 0.00 H new ATOM 613 N LEU A 36 4.679 -1.104 5.471 1.00 0.00 N ATOM 614 CA LEU A 36 4.850 -1.744 4.183 1.00 0.00 C ATOM 615 C LEU A 36 5.149 -0.715 3.096 1.00 0.00 C ATOM 616 O LEU A 36 4.735 0.438 3.194 1.00 0.00 O ATOM 617 CB LEU A 36 3.578 -2.497 3.838 1.00 0.00 C ATOM 618 CG LEU A 36 3.650 -3.317 2.564 1.00 0.00 C ATOM 619 CD1 LEU A 36 4.224 -4.688 2.870 1.00 0.00 C ATOM 620 CD2 LEU A 36 2.270 -3.425 1.941 1.00 0.00 C ATOM 0 H LEU A 36 3.734 -0.762 5.647 1.00 0.00 H new ATOM 0 HA LEU A 36 5.694 -2.432 4.239 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.329 -3.160 4.667 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.762 -1.780 3.747 1.00 0.00 H new ATOM 0 HG LEU A 36 4.307 -2.824 1.847 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.274 -5.274 1.953 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.226 -4.579 3.286 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.585 -5.197 3.591 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.329 -4.015 1.026 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.591 -3.910 2.643 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.898 -2.428 1.706 1.00 0.00 H new ATOM 632 N GLU A 37 5.858 -1.139 2.055 1.00 0.00 N ATOM 633 CA GLU A 37 6.195 -0.246 0.953 1.00 0.00 C ATOM 634 C GLU A 37 5.264 -0.469 -0.233 1.00 0.00 C ATOM 635 O GLU A 37 4.934 -1.606 -0.569 1.00 0.00 O ATOM 636 CB GLU A 37 7.648 -0.450 0.520 1.00 0.00 C ATOM 637 CG GLU A 37 8.381 0.850 0.230 1.00 0.00 C ATOM 638 CD GLU A 37 9.688 0.632 -0.508 1.00 0.00 C ATOM 639 OE1 GLU A 37 9.646 0.405 -1.735 1.00 0.00 O ATOM 640 OE2 GLU A 37 10.754 0.690 0.141 1.00 0.00 O ATOM 0 H GLU A 37 6.209 -2.091 1.952 1.00 0.00 H new ATOM 0 HA GLU A 37 6.071 0.779 1.304 1.00 0.00 H new ATOM 0 HB2 GLU A 37 8.180 -0.991 1.303 1.00 0.00 H new ATOM 0 HB3 GLU A 37 7.669 -1.077 -0.372 1.00 0.00 H new ATOM 0 HG2 GLU A 37 7.738 1.501 -0.363 1.00 0.00 H new ATOM 0 HG3 GLU A 37 8.580 1.367 1.168 1.00 0.00 H new ATOM 647 N GLY A 38 4.844 0.623 -0.863 1.00 0.00 N ATOM 648 CA GLY A 38 3.955 0.525 -2.005 1.00 0.00 C ATOM 649 C GLY A 38 4.157 1.658 -2.991 1.00 0.00 C ATOM 650 O GLY A 38 4.423 2.793 -2.597 1.00 0.00 O ATOM 0 H GLY A 38 5.104 1.574 -0.603 1.00 0.00 H new ATOM 0 HA2 GLY A 38 4.120 -0.427 -2.510 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.921 0.527 -1.659 1.00 0.00 H new ATOM 654 N GLU A 39 4.031 1.350 -4.278 1.00 0.00 N ATOM 655 CA GLU A 39 4.204 2.353 -5.322 1.00 0.00 C ATOM 656 C GLU A 39 3.220 2.124 -6.465 1.00 0.00 C ATOM 657 O GLU A 39 2.833 0.990 -6.747 1.00 0.00 O ATOM 658 CB GLU A 39 5.639 2.328 -5.855 1.00 0.00 C ATOM 659 CG GLU A 39 6.216 0.928 -5.991 1.00 0.00 C ATOM 660 CD GLU A 39 7.486 0.900 -6.819 1.00 0.00 C ATOM 661 OE1 GLU A 39 8.326 1.809 -6.650 1.00 0.00 O ATOM 662 OE2 GLU A 39 7.642 -0.033 -7.635 1.00 0.00 O ATOM 0 H GLU A 39 3.810 0.416 -4.622 1.00 0.00 H new ATOM 0 HA GLU A 39 4.005 3.332 -4.885 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.664 2.818 -6.828 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.275 2.910 -5.188 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.424 0.527 -4.999 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.473 0.275 -6.450 1.00 0.00 H new ATOM 669 N HIS A 40 2.819 3.209 -7.120 1.00 0.00 N ATOM 670 CA HIS A 40 1.879 3.127 -8.232 1.00 0.00 C ATOM 671 C HIS A 40 2.257 4.108 -9.338 1.00 0.00 C ATOM 672 O HIS A 40 2.310 5.318 -9.118 1.00 0.00 O ATOM 673 CB HIS A 40 0.457 3.411 -7.746 1.00 0.00 C ATOM 674 CG HIS A 40 -0.591 3.164 -8.786 1.00 0.00 C ATOM 675 ND1 HIS A 40 -0.331 2.529 -9.982 1.00 0.00 N ATOM 676 CD2 HIS A 40 -1.911 3.469 -8.805 1.00 0.00 C ATOM 677 CE1 HIS A 40 -1.443 2.455 -10.691 1.00 0.00 C ATOM 678 NE2 HIS A 40 -2.416 3.018 -9.999 1.00 0.00 N ATOM 0 H HIS A 40 3.130 4.155 -6.900 1.00 0.00 H new ATOM 0 HA HIS A 40 1.922 2.116 -8.638 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.248 2.788 -6.876 1.00 0.00 H new ATOM 0 HB3 HIS A 40 0.394 4.449 -7.418 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -2.463 3.973 -8.026 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -1.540 2.010 -11.670 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -3.386 3.104 -10.302 1.00 0.00 H new ATOM 687 N HIS A 41 2.518 3.576 -10.529 1.00 0.00 N ATOM 688 CA HIS A 41 2.891 4.402 -11.673 1.00 0.00 C ATOM 689 C HIS A 41 4.111 5.262 -11.355 1.00 0.00 C ATOM 690 O HIS A 41 4.192 6.420 -11.767 1.00 0.00 O ATOM 691 CB HIS A 41 1.717 5.291 -12.091 1.00 0.00 C ATOM 692 CG HIS A 41 1.410 5.226 -13.555 1.00 0.00 C ATOM 693 ND1 HIS A 41 2.288 5.658 -14.528 1.00 0.00 N ATOM 694 CD2 HIS A 41 0.316 4.774 -14.213 1.00 0.00 C ATOM 695 CE1 HIS A 41 1.747 5.476 -15.719 1.00 0.00 C ATOM 696 NE2 HIS A 41 0.551 4.941 -15.555 1.00 0.00 N ATOM 0 H HIS A 41 2.478 2.576 -10.727 1.00 0.00 H new ATOM 0 HA HIS A 41 3.147 3.738 -12.499 1.00 0.00 H new ATOM 0 HB2 HIS A 41 0.831 4.997 -11.529 1.00 0.00 H new ATOM 0 HB3 HIS A 41 1.939 6.323 -11.820 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -0.575 4.359 -13.765 1.00 0.00 H new ATOM 0 HE1 HIS A 41 2.205 5.723 -16.666 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -0.094 4.692 -16.305 1.00 0.00 H new ATOM 705 N GLY A 42 5.059 4.688 -10.622 1.00 0.00 N ATOM 706 CA GLY A 42 6.264 5.415 -10.264 1.00 0.00 C ATOM 707 C GLY A 42 6.101 6.246 -9.003 1.00 0.00 C ATOM 708 O GLY A 42 7.081 6.763 -8.467 1.00 0.00 O ATOM 0 H GLY A 42 5.015 3.732 -10.269 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.081 4.707 -10.123 1.00 0.00 H new ATOM 0 HA3 GLY A 42 6.547 6.068 -11.089 1.00 0.00 H new ATOM 712 N ARG A 43 4.866 6.375 -8.525 1.00 0.00 N ATOM 713 CA ARG A 43 4.593 7.149 -7.319 1.00 0.00 C ATOM 714 C ARG A 43 4.847 6.312 -6.069 1.00 0.00 C ATOM 715 O ARG A 43 4.632 5.100 -6.070 1.00 0.00 O ATOM 716 CB ARG A 43 3.148 7.654 -7.330 1.00 0.00 C ATOM 717 CG ARG A 43 3.022 9.143 -7.050 1.00 0.00 C ATOM 718 CD ARG A 43 3.677 9.521 -5.732 1.00 0.00 C ATOM 719 NE ARG A 43 3.154 10.777 -5.200 1.00 0.00 N ATOM 720 CZ ARG A 43 3.529 11.979 -5.633 1.00 0.00 C ATOM 721 NH1 ARG A 43 4.428 12.092 -6.603 1.00 0.00 N ATOM 722 NH2 ARG A 43 3.003 13.071 -5.096 1.00 0.00 N ATOM 0 H ARG A 43 4.041 5.955 -8.953 1.00 0.00 H new ATOM 0 HA ARG A 43 5.267 8.005 -7.302 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.703 7.436 -8.301 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.574 7.103 -6.586 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.483 9.707 -7.861 1.00 0.00 H new ATOM 0 HG3 ARG A 43 1.968 9.422 -7.027 1.00 0.00 H new ATOM 0 HD2 ARG A 43 3.515 8.725 -5.006 1.00 0.00 H new ATOM 0 HD3 ARG A 43 4.754 9.609 -5.875 1.00 0.00 H new ATOM 0 HE ARG A 43 2.461 10.730 -4.453 1.00 0.00 H new ATOM 0 HH11 ARG A 43 4.835 11.255 -7.021 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.711 13.015 -6.931 1.00 0.00 H new ATOM 0 HH21 ARG A 43 2.311 12.990 -4.351 1.00 0.00 H new ATOM 0 HH22 ARG A 43 3.290 13.992 -5.428 1.00 0.00 H new ATOM 736 N LEU A 44 5.307 6.964 -5.007 1.00 0.00 N ATOM 737 CA LEU A 44 5.590 6.277 -3.752 1.00 0.00 C ATOM 738 C LEU A 44 4.429 6.421 -2.774 1.00 0.00 C ATOM 739 O LEU A 44 3.886 7.511 -2.594 1.00 0.00 O ATOM 740 CB LEU A 44 6.873 6.825 -3.124 1.00 0.00 C ATOM 741 CG LEU A 44 8.169 6.197 -3.645 1.00 0.00 C ATOM 742 CD1 LEU A 44 8.921 7.177 -4.533 1.00 0.00 C ATOM 743 CD2 LEU A 44 9.047 5.742 -2.488 1.00 0.00 C ATOM 0 H LEU A 44 5.492 7.967 -4.990 1.00 0.00 H new ATOM 0 HA LEU A 44 5.724 5.218 -3.971 1.00 0.00 H new ATOM 0 HB2 LEU A 44 6.913 7.900 -3.297 1.00 0.00 H new ATOM 0 HB3 LEU A 44 6.823 6.677 -2.045 1.00 0.00 H new ATOM 0 HG LEU A 44 7.909 5.323 -4.243 1.00 0.00 H new ATOM 0 HD11 LEU A 44 9.839 6.712 -4.893 1.00 0.00 H new ATOM 0 HD12 LEU A 44 8.296 7.451 -5.383 1.00 0.00 H new ATOM 0 HD13 LEU A 44 9.168 8.071 -3.961 1.00 0.00 H new ATOM 0 HD21 LEU A 44 9.963 5.299 -2.879 1.00 0.00 H new ATOM 0 HD22 LEU A 44 9.297 6.599 -1.862 1.00 0.00 H new ATOM 0 HD23 LEU A 44 8.511 5.002 -1.893 1.00 0.00 H new ATOM 755 N GLY A 45 4.055 5.312 -2.145 1.00 0.00 N ATOM 756 CA GLY A 45 2.963 5.329 -1.190 1.00 0.00 C ATOM 757 C GLY A 45 3.078 4.219 -0.166 1.00 0.00 C ATOM 758 O GLY A 45 3.044 3.038 -0.515 1.00 0.00 O ATOM 0 H GLY A 45 4.490 4.399 -2.280 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.945 6.292 -0.679 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.016 5.233 -1.722 1.00 0.00 H new ATOM 762 N ILE A 46 3.231 4.595 1.097 1.00 0.00 N ATOM 763 CA ILE A 46 3.370 3.623 2.170 1.00 0.00 C ATOM 764 C ILE A 46 2.194 3.686 3.142 1.00 0.00 C ATOM 765 O ILE A 46 1.618 4.750 3.374 1.00 0.00 O ATOM 766 CB ILE A 46 4.695 3.861 2.919 1.00 0.00 C ATOM 767 CG1 ILE A 46 5.860 3.655 1.951 1.00 0.00 C ATOM 768 CG2 ILE A 46 4.829 2.949 4.135 1.00 0.00 C ATOM 769 CD1 ILE A 46 7.216 3.778 2.596 1.00 0.00 C ATOM 0 H ILE A 46 3.262 5.568 1.402 1.00 0.00 H new ATOM 0 HA ILE A 46 3.376 2.627 1.726 1.00 0.00 H new ATOM 0 HB ILE A 46 4.707 4.885 3.291 1.00 0.00 H new ATOM 0 HG12 ILE A 46 5.772 2.668 1.497 1.00 0.00 H new ATOM 0 HG13 ILE A 46 5.784 4.385 1.145 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.776 3.147 4.636 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.007 3.139 4.825 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.800 1.908 3.814 1.00 0.00 H new ATOM 0 HD11 ILE A 46 7.991 3.619 1.846 1.00 0.00 H new ATOM 0 HD12 ILE A 46 7.325 4.774 3.026 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.314 3.030 3.383 1.00 0.00 H new ATOM 781 N PHE A 47 1.847 2.532 3.706 1.00 0.00 N ATOM 782 CA PHE A 47 0.744 2.434 4.655 1.00 0.00 C ATOM 783 C PHE A 47 0.886 1.174 5.506 1.00 0.00 C ATOM 784 O PHE A 47 1.586 0.236 5.124 1.00 0.00 O ATOM 785 CB PHE A 47 -0.598 2.420 3.918 1.00 0.00 C ATOM 786 CG PHE A 47 -0.595 1.580 2.672 1.00 0.00 C ATOM 787 CD1 PHE A 47 -0.404 0.209 2.746 1.00 0.00 C ATOM 788 CD2 PHE A 47 -0.784 2.161 1.429 1.00 0.00 C ATOM 789 CE1 PHE A 47 -0.402 -0.566 1.602 1.00 0.00 C ATOM 790 CE2 PHE A 47 -0.783 1.391 0.281 1.00 0.00 C ATOM 791 CZ PHE A 47 -0.591 0.025 0.368 1.00 0.00 C ATOM 0 H PHE A 47 2.318 1.647 3.520 1.00 0.00 H new ATOM 0 HA PHE A 47 0.775 3.306 5.308 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -1.369 2.050 4.593 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -0.869 3.443 3.655 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -0.255 -0.258 3.708 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.934 3.228 1.356 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -0.253 -1.633 1.673 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -0.932 1.856 -0.682 1.00 0.00 H new ATOM 0 HZ PHE A 47 -0.589 -0.579 -0.527 1.00 0.00 H new ATOM 801 N PRO A 48 0.228 1.133 6.677 1.00 0.00 N ATOM 802 CA PRO A 48 0.295 -0.023 7.578 1.00 0.00 C ATOM 803 C PRO A 48 -0.152 -1.315 6.899 1.00 0.00 C ATOM 804 O PRO A 48 -1.184 -1.353 6.230 1.00 0.00 O ATOM 805 CB PRO A 48 -0.664 0.343 8.720 1.00 0.00 C ATOM 806 CG PRO A 48 -1.496 1.464 8.193 1.00 0.00 C ATOM 807 CD PRO A 48 -0.625 2.201 7.218 1.00 0.00 C ATOM 0 HA PRO A 48 1.315 -0.213 7.912 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -1.284 -0.508 9.001 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -0.116 0.646 9.612 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -2.395 1.087 7.706 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -1.822 2.121 8.999 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -1.211 2.686 6.437 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.039 2.979 7.706 1.00 0.00 H new ATOM 815 N ALA A 49 0.636 -2.370 7.080 1.00 0.00 N ATOM 816 CA ALA A 49 0.330 -3.670 6.491 1.00 0.00 C ATOM 817 C ALA A 49 -0.920 -4.291 7.111 1.00 0.00 C ATOM 818 O ALA A 49 -1.470 -5.256 6.579 1.00 0.00 O ATOM 819 CB ALA A 49 1.518 -4.608 6.646 1.00 0.00 C ATOM 0 H ALA A 49 1.494 -2.350 7.631 1.00 0.00 H new ATOM 0 HA ALA A 49 0.130 -3.516 5.431 1.00 0.00 H new ATOM 0 HB1 ALA A 49 1.278 -5.575 6.203 1.00 0.00 H new ATOM 0 HB2 ALA A 49 2.386 -4.183 6.142 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.742 -4.739 7.705 1.00 0.00 H new ATOM 825 N ASN A 50 -1.362 -3.743 8.240 1.00 0.00 N ATOM 826 CA ASN A 50 -2.541 -4.258 8.929 1.00 0.00 C ATOM 827 C ASN A 50 -3.823 -3.589 8.431 1.00 0.00 C ATOM 828 O ASN A 50 -4.872 -3.699 9.066 1.00 0.00 O ATOM 829 CB ASN A 50 -2.399 -4.055 10.439 1.00 0.00 C ATOM 830 CG ASN A 50 -2.111 -5.350 11.172 1.00 0.00 C ATOM 831 OD1 ASN A 50 -1.702 -6.342 10.568 1.00 0.00 O ATOM 832 ND2 ASN A 50 -2.324 -5.349 12.483 1.00 0.00 N ATOM 0 H ASN A 50 -0.922 -2.944 8.696 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.613 -5.323 8.711 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.596 -3.344 10.633 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.316 -3.615 10.831 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -2.148 -6.192 13.029 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.663 -4.505 12.944 1.00 0.00 H new ATOM 839 N TYR A 51 -3.739 -2.898 7.298 1.00 0.00 N ATOM 840 CA TYR A 51 -4.901 -2.220 6.734 1.00 0.00 C ATOM 841 C TYR A 51 -5.025 -2.497 5.239 1.00 0.00 C ATOM 842 O TYR A 51 -5.527 -1.665 4.483 1.00 0.00 O ATOM 843 CB TYR A 51 -4.809 -0.714 6.981 1.00 0.00 C ATOM 844 CG TYR A 51 -5.461 -0.270 8.271 1.00 0.00 C ATOM 845 CD1 TYR A 51 -6.822 0.001 8.327 1.00 0.00 C ATOM 846 CD2 TYR A 51 -4.715 -0.124 9.434 1.00 0.00 C ATOM 847 CE1 TYR A 51 -7.422 0.407 9.504 1.00 0.00 C ATOM 848 CE2 TYR A 51 -5.307 0.281 10.615 1.00 0.00 C ATOM 849 CZ TYR A 51 -6.660 0.545 10.645 1.00 0.00 C ATOM 850 OH TYR A 51 -7.253 0.948 11.819 1.00 0.00 O ATOM 0 H TYR A 51 -2.882 -2.793 6.755 1.00 0.00 H new ATOM 0 HA TYR A 51 -5.791 -2.609 7.229 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -3.759 -0.420 6.995 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -5.276 -0.189 6.148 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -7.422 -0.107 7.435 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -3.655 -0.330 9.415 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -8.481 0.615 9.530 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -4.713 0.390 11.510 1.00 0.00 H new ATOM 0 HH TYR A 51 -6.578 0.994 12.528 1.00 0.00 H new ATOM 860 N VAL A 52 -4.565 -3.671 4.817 1.00 0.00 N ATOM 861 CA VAL A 52 -4.628 -4.055 3.410 1.00 0.00 C ATOM 862 C VAL A 52 -4.631 -5.572 3.257 1.00 0.00 C ATOM 863 O VAL A 52 -4.173 -6.297 4.139 1.00 0.00 O ATOM 864 CB VAL A 52 -3.446 -3.477 2.593 1.00 0.00 C ATOM 865 CG1 VAL A 52 -3.955 -2.740 1.364 1.00 0.00 C ATOM 866 CG2 VAL A 52 -2.579 -2.562 3.446 1.00 0.00 C ATOM 0 H VAL A 52 -4.145 -4.372 5.428 1.00 0.00 H new ATOM 0 HA VAL A 52 -5.558 -3.640 3.022 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.827 -4.312 2.265 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.110 -2.341 0.803 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.517 -3.429 0.733 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -4.604 -1.921 1.674 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.758 -2.173 2.843 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.181 -1.733 3.818 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.176 -3.124 4.288 1.00 0.00 H new ATOM 876 N GLU A 53 -5.142 -6.044 2.125 1.00 0.00 N ATOM 877 CA GLU A 53 -5.194 -7.473 1.847 1.00 0.00 C ATOM 878 C GLU A 53 -4.300 -7.814 0.661 1.00 0.00 C ATOM 879 O GLU A 53 -4.490 -7.297 -0.440 1.00 0.00 O ATOM 880 CB GLU A 53 -6.633 -7.910 1.564 1.00 0.00 C ATOM 881 CG GLU A 53 -7.352 -8.463 2.785 1.00 0.00 C ATOM 882 CD GLU A 53 -8.834 -8.147 2.780 1.00 0.00 C ATOM 883 OE1 GLU A 53 -9.583 -8.821 2.042 1.00 0.00 O ATOM 884 OE2 GLU A 53 -9.247 -7.226 3.516 1.00 0.00 O ATOM 0 H GLU A 53 -5.526 -5.456 1.385 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.833 -8.009 2.725 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.193 -7.059 1.177 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.626 -8.669 0.782 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -7.215 -9.544 2.825 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -6.899 -8.051 3.687 1.00 0.00 H new ATOM 891 N VAL A 54 -3.322 -8.683 0.892 1.00 0.00 N ATOM 892 CA VAL A 54 -2.399 -9.085 -0.161 1.00 0.00 C ATOM 893 C VAL A 54 -3.096 -9.964 -1.196 1.00 0.00 C ATOM 894 O VAL A 54 -3.629 -11.023 -0.866 1.00 0.00 O ATOM 895 CB VAL A 54 -1.185 -9.841 0.414 1.00 0.00 C ATOM 896 CG1 VAL A 54 -1.628 -11.117 1.115 1.00 0.00 C ATOM 897 CG2 VAL A 54 -0.176 -10.148 -0.683 1.00 0.00 C ATOM 0 H VAL A 54 -3.149 -9.121 1.797 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.050 -8.172 -0.643 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.701 -9.201 1.151 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -0.756 -11.635 1.513 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.306 -10.867 1.931 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -2.140 -11.764 0.403 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.674 -10.682 -0.257 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -0.647 -10.766 -1.448 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.169 -9.216 -1.131 1.00 0.00 H new ATOM 907 N LEU A 55 -3.087 -9.517 -2.448 1.00 0.00 N ATOM 908 CA LEU A 55 -3.719 -10.264 -3.529 1.00 0.00 C ATOM 909 C LEU A 55 -3.490 -9.578 -4.874 1.00 0.00 C ATOM 910 O LEU A 55 -4.329 -8.806 -5.337 1.00 0.00 O ATOM 911 CB LEU A 55 -5.220 -10.409 -3.267 1.00 0.00 C ATOM 912 CG LEU A 55 -5.962 -9.093 -3.011 1.00 0.00 C ATOM 913 CD1 LEU A 55 -6.971 -8.822 -4.117 1.00 0.00 C ATOM 914 CD2 LEU A 55 -6.651 -9.121 -1.655 1.00 0.00 C ATOM 0 H LEU A 55 -2.650 -8.642 -2.738 1.00 0.00 H new ATOM 0 HA LEU A 55 -3.265 -11.254 -3.565 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -5.677 -10.906 -4.123 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -5.362 -11.062 -2.406 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.231 -8.284 -3.008 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.487 -7.883 -3.917 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -6.453 -8.754 -5.074 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -7.697 -9.634 -4.154 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.172 -8.178 -1.492 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -7.368 -9.941 -1.628 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.907 -9.264 -0.872 1.00 0.00 H new ATOM 926 N PRO A 56 -2.344 -9.854 -5.521 1.00 0.00 N ATOM 927 CA PRO A 56 -2.007 -9.260 -6.820 1.00 0.00 C ATOM 928 C PRO A 56 -3.077 -9.529 -7.872 1.00 0.00 C ATOM 929 O PRO A 56 -3.592 -10.642 -7.978 1.00 0.00 O ATOM 930 CB PRO A 56 -0.694 -9.951 -7.203 1.00 0.00 C ATOM 931 CG PRO A 56 -0.117 -10.419 -5.911 1.00 0.00 C ATOM 932 CD PRO A 56 -1.290 -10.764 -5.039 1.00 0.00 C ATOM 0 HA PRO A 56 -1.928 -8.174 -6.762 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.870 -10.785 -7.882 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -0.019 -9.263 -7.711 1.00 0.00 H new ATOM 0 HG2 PRO A 56 0.526 -11.286 -6.062 1.00 0.00 H new ATOM 0 HG3 PRO A 56 0.496 -9.643 -5.453 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -1.579 -11.809 -5.148 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -1.069 -10.602 -3.984 1.00 0.00 H new ATOM 940 N LEU A 57 -3.408 -8.502 -8.648 1.00 0.00 N ATOM 941 CA LEU A 57 -4.418 -8.627 -9.693 1.00 0.00 C ATOM 942 C LEU A 57 -3.827 -9.258 -10.950 1.00 0.00 C ATOM 943 O LEU A 57 -2.638 -9.571 -10.999 1.00 0.00 O ATOM 944 CB LEU A 57 -5.009 -7.255 -10.026 1.00 0.00 C ATOM 945 CG LEU A 57 -6.049 -6.738 -9.030 1.00 0.00 C ATOM 946 CD1 LEU A 57 -5.395 -5.837 -7.994 1.00 0.00 C ATOM 947 CD2 LEU A 57 -7.161 -5.997 -9.756 1.00 0.00 C ATOM 0 H LEU A 57 -2.992 -7.574 -8.573 1.00 0.00 H new ATOM 0 HA LEU A 57 -5.211 -9.277 -9.322 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.196 -6.531 -10.087 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.467 -7.304 -11.014 1.00 0.00 H new ATOM 0 HG LEU A 57 -6.486 -7.593 -8.514 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -6.150 -5.479 -7.294 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.635 -6.399 -7.451 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.930 -4.986 -8.493 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -7.891 -5.637 -9.032 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -6.740 -5.151 -10.299 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.650 -6.672 -10.459 1.00 0.00 H new