USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 265 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 39 SER OG : rot -110:sc= -0.441 USER MOD Set 1.2: A 40 GLN : amide:sc= -2.93 K(o=-3.4,f=-9.4!) USER MOD Single : A 1 ALA N :NH3+ 142:sc= 0.0435 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.378 X(o=-0.38,f=-0.23) USER MOD Single : A 7 GLN : amide:sc= -0.255 K(o=-0.25,f=-1.8!) USER MOD Single : A 12 LYS NZ :NH3+ 159:sc= -0.0631 (180deg=-0.361) USER MOD Single : A 15 ASN : amide:sc=-0.00101 X(o=-0.001,f=-0.001) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0.12 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -44:sc= 0.479 USER MOD Single : A 38 GLN : amide:sc= -0.468 X(o=-0.47,f=-0.057) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.152 6.006 7.362 1.00 31.01 N ATOM 2 CA ALA A 1 -4.849 4.806 6.592 1.00 52.14 C ATOM 3 C ALA A 1 -5.780 4.676 5.390 1.00 5.04 C ATOM 4 O ALA A 1 -6.929 5.113 5.434 1.00 1.53 O ATOM 5 CB ALA A 1 -4.951 3.572 7.477 1.00 13.12 C ATOM 0 H1 ALA A 1 -5.048 5.803 8.377 1.00 31.01 H new ATOM 0 H2 ALA A 1 -4.496 6.767 7.092 1.00 31.01 H new ATOM 0 H3 ALA A 1 -6.129 6.306 7.168 1.00 31.01 H new ATOM 0 HA ALA A 1 -3.828 4.890 6.220 1.00 52.14 H new ATOM 0 HB1 ALA A 1 -4.722 2.683 6.889 1.00 13.12 H new ATOM 0 HB2 ALA A 1 -4.242 3.655 8.300 1.00 13.12 H new ATOM 0 HB3 ALA A 1 -5.962 3.493 7.876 1.00 13.12 H new ATOM 11 N GLN A 2 -5.273 4.075 4.319 1.00 15.55 N ATOM 12 CA GLN A 2 -6.059 3.889 3.105 1.00 10.33 C ATOM 13 C GLN A 2 -5.858 2.488 2.534 1.00 62.23 C ATOM 14 O GLN A 2 -4.778 1.910 2.653 1.00 34.43 O ATOM 15 CB GLN A 2 -5.678 4.939 2.060 1.00 23.44 C ATOM 16 CG GLN A 2 -4.177 5.092 1.873 1.00 73.30 C ATOM 17 CD GLN A 2 -3.669 6.447 2.324 1.00 63.31 C ATOM 18 OE1 GLN A 2 -3.499 7.361 1.515 1.00 1.30 O ATOM 19 NE2 GLN A 2 -3.422 6.586 3.621 1.00 1.34 N ATOM 0 H GLN A 2 -4.322 3.709 4.267 1.00 15.55 H new ATOM 0 HA GLN A 2 -7.112 4.008 3.362 1.00 10.33 H new ATOM 0 HB2 GLN A 2 -6.130 4.670 1.105 1.00 23.44 H new ATOM 0 HB3 GLN A 2 -6.100 5.901 2.352 1.00 23.44 H new ATOM 0 HG2 GLN A 2 -3.663 4.311 2.433 1.00 73.30 H new ATOM 0 HG3 GLN A 2 -3.929 4.946 0.822 1.00 73.30 H new ATOM 0 HE21 GLN A 2 -3.577 5.803 4.256 1.00 1.34 H new ATOM 0 HE22 GLN A 2 -3.078 7.476 3.982 1.00 1.34 H new ATOM 28 N ARG A 3 -6.903 1.951 1.916 1.00 52.03 N ATOM 29 CA ARG A 3 -6.841 0.619 1.328 1.00 53.00 C ATOM 30 C ARG A 3 -6.554 0.697 -0.169 1.00 45.42 C ATOM 31 O ARG A 3 -7.022 1.606 -0.855 1.00 72.44 O ATOM 32 CB ARG A 3 -8.154 -0.130 1.567 1.00 60.04 C ATOM 33 CG ARG A 3 -8.521 -0.261 3.036 1.00 21.15 C ATOM 34 CD ARG A 3 -9.013 -1.662 3.364 1.00 2.13 C ATOM 35 NE ARG A 3 -10.185 -2.030 2.574 1.00 5.30 N ATOM 36 CZ ARG A 3 -10.999 -3.032 2.889 1.00 3.13 C ATOM 37 NH1 ARG A 3 -10.767 -3.763 3.971 1.00 10.40 N ATOM 38 NH2 ARG A 3 -12.045 -3.305 2.122 1.00 53.01 N ATOM 0 H ARG A 3 -7.804 2.418 1.809 1.00 52.03 H new ATOM 0 HA ARG A 3 -6.027 0.076 1.809 1.00 53.00 H new ATOM 0 HB2 ARG A 3 -8.958 0.388 1.045 1.00 60.04 H new ATOM 0 HB3 ARG A 3 -8.080 -1.126 1.130 1.00 60.04 H new ATOM 0 HG2 ARG A 3 -7.653 -0.026 3.652 1.00 21.15 H new ATOM 0 HG3 ARG A 3 -9.295 0.465 3.285 1.00 21.15 H new ATOM 0 HD2 ARG A 3 -8.213 -2.379 3.181 1.00 2.13 H new ATOM 0 HD3 ARG A 3 -9.258 -1.721 4.425 1.00 2.13 H new ATOM 0 HE ARG A 3 -10.390 -1.488 1.734 1.00 5.30 H new ATOM 0 HH11 ARG A 3 -9.963 -3.557 4.563 1.00 10.40 H new ATOM 0 HH12 ARG A 3 -11.393 -4.532 4.211 1.00 10.40 H new ATOM 0 HH21 ARG A 3 -12.226 -2.746 1.289 1.00 53.01 H new ATOM 0 HH22 ARG A 3 -12.669 -4.074 2.365 1.00 53.01 H new ATOM 52 N CYS A 4 -5.781 -0.261 -0.668 1.00 75.54 N ATOM 53 CA CYS A 4 -5.429 -0.301 -2.083 1.00 12.51 C ATOM 54 C CYS A 4 -5.428 -1.736 -2.602 1.00 55.14 C ATOM 55 O CYS A 4 -5.803 -2.665 -1.891 1.00 14.42 O ATOM 56 CB CYS A 4 -4.057 0.336 -2.307 1.00 5.25 C ATOM 57 SG CYS A 4 -2.785 -0.202 -1.118 1.00 34.41 S ATOM 0 H CYS A 4 -5.386 -1.021 -0.114 1.00 75.54 H new ATOM 0 HA CYS A 4 -6.179 0.266 -2.635 1.00 12.51 H new ATOM 0 HB2 CYS A 4 -3.719 0.100 -3.316 1.00 5.25 H new ATOM 0 HB3 CYS A 4 -4.158 1.420 -2.250 1.00 5.25 H new ATOM 62 N GLY A 5 -5.002 -1.907 -3.851 1.00 25.14 N ATOM 63 CA GLY A 5 -4.959 -3.230 -4.445 1.00 62.05 C ATOM 64 C GLY A 5 -6.332 -3.863 -4.551 1.00 74.13 C ATOM 65 O GLY A 5 -7.336 -3.163 -4.699 1.00 34.05 O ATOM 0 H GLY A 5 -4.686 -1.153 -4.461 1.00 25.14 H new ATOM 0 HA2 GLY A 5 -4.515 -3.165 -5.438 1.00 62.05 H new ATOM 0 HA3 GLY A 5 -4.311 -3.872 -3.848 1.00 62.05 H new ATOM 69 N ASP A 6 -6.379 -5.188 -4.476 1.00 54.35 N ATOM 70 CA ASP A 6 -7.640 -5.915 -4.565 1.00 34.25 C ATOM 71 C ASP A 6 -8.602 -5.472 -3.467 1.00 22.34 C ATOM 72 O ASP A 6 -9.813 -5.656 -3.580 1.00 51.43 O ATOM 73 CB ASP A 6 -7.393 -7.421 -4.467 1.00 10.20 C ATOM 74 CG ASP A 6 -8.602 -8.235 -4.884 1.00 35.23 C ATOM 75 OD1 ASP A 6 -8.737 -8.520 -6.093 1.00 54.51 O ATOM 76 OD2 ASP A 6 -9.412 -8.588 -4.002 1.00 74.13 O ATOM 0 H ASP A 6 -5.558 -5.781 -4.354 1.00 54.35 H new ATOM 0 HA ASP A 6 -8.092 -5.691 -5.531 1.00 34.25 H new ATOM 0 HB2 ASP A 6 -6.544 -7.689 -5.096 1.00 10.20 H new ATOM 0 HB3 ASP A 6 -7.123 -7.676 -3.442 1.00 10.20 H new ATOM 82 N GLN A 7 -8.052 -4.889 -2.406 1.00 32.14 N ATOM 83 CA GLN A 7 -8.862 -4.422 -1.288 1.00 41.44 C ATOM 84 C GLN A 7 -9.489 -3.067 -1.597 1.00 63.53 C ATOM 85 O GLN A 7 -10.222 -2.510 -0.781 1.00 4.21 O ATOM 86 CB GLN A 7 -8.011 -4.325 -0.020 1.00 34.44 C ATOM 87 CG GLN A 7 -7.510 -5.671 0.480 1.00 11.10 C ATOM 88 CD GLN A 7 -8.597 -6.484 1.156 1.00 51.31 C ATOM 89 OE1 GLN A 7 -9.569 -6.892 0.520 1.00 14.32 O ATOM 90 NE2 GLN A 7 -8.438 -6.724 2.453 1.00 70.44 N ATOM 0 H GLN A 7 -7.050 -4.729 -2.298 1.00 32.14 H new ATOM 0 HA GLN A 7 -9.663 -5.144 -1.127 1.00 41.44 H new ATOM 0 HB2 GLN A 7 -7.156 -3.678 -0.215 1.00 34.44 H new ATOM 0 HB3 GLN A 7 -8.598 -3.850 0.766 1.00 34.44 H new ATOM 0 HG2 GLN A 7 -7.106 -6.238 -0.358 1.00 11.10 H new ATOM 0 HG3 GLN A 7 -6.691 -5.512 1.182 1.00 11.10 H new ATOM 0 HE21 GLN A 7 -7.617 -6.367 2.941 1.00 70.44 H new ATOM 0 HE22 GLN A 7 -9.137 -7.266 2.961 1.00 70.44 H new ATOM 99 N ALA A 8 -9.194 -2.541 -2.782 1.00 52.20 N ATOM 100 CA ALA A 8 -9.730 -1.251 -3.200 1.00 34.31 C ATOM 101 C ALA A 8 -10.127 -1.274 -4.672 1.00 55.13 C ATOM 102 O ALA A 8 -9.986 -0.275 -5.378 1.00 25.34 O ATOM 103 CB ALA A 8 -8.714 -0.149 -2.942 1.00 5.11 C ATOM 0 H ALA A 8 -8.587 -2.988 -3.469 1.00 52.20 H new ATOM 0 HA ALA A 8 -10.625 -1.049 -2.612 1.00 34.31 H new ATOM 0 HB1 ALA A 8 -9.127 0.809 -3.259 1.00 5.11 H new ATOM 0 HB2 ALA A 8 -8.482 -0.110 -1.878 1.00 5.11 H new ATOM 0 HB3 ALA A 8 -7.803 -0.355 -3.504 1.00 5.11 H new ATOM 109 N ARG A 9 -10.624 -2.419 -5.129 1.00 61.43 N ATOM 110 CA ARG A 9 -11.039 -2.570 -6.519 1.00 22.35 C ATOM 111 C ARG A 9 -9.881 -2.277 -7.468 1.00 25.24 C ATOM 112 O ARG A 9 -10.085 -1.817 -8.590 1.00 53.04 O ATOM 113 CB ARG A 9 -12.213 -1.640 -6.827 1.00 65.35 C ATOM 114 CG ARG A 9 -12.980 -2.021 -8.082 1.00 13.42 C ATOM 115 CD ARG A 9 -14.334 -2.625 -7.745 1.00 51.55 C ATOM 116 NE ARG A 9 -15.423 -1.671 -7.941 1.00 74.32 N ATOM 117 CZ ARG A 9 -16.707 -2.013 -7.957 1.00 42.00 C ATOM 118 NH1 ARG A 9 -17.060 -3.280 -7.786 1.00 34.21 N ATOM 119 NH2 ARG A 9 -17.640 -1.088 -8.142 1.00 62.12 N ATOM 0 H ARG A 9 -10.749 -3.255 -4.558 1.00 61.43 H new ATOM 0 HA ARG A 9 -11.354 -3.603 -6.667 1.00 22.35 H new ATOM 0 HB2 ARG A 9 -12.898 -1.640 -5.979 1.00 65.35 H new ATOM 0 HB3 ARG A 9 -11.840 -0.622 -6.935 1.00 65.35 H new ATOM 0 HG2 ARG A 9 -13.119 -1.139 -8.707 1.00 13.42 H new ATOM 0 HG3 ARG A 9 -12.397 -2.735 -8.664 1.00 13.42 H new ATOM 0 HD2 ARG A 9 -14.505 -3.503 -8.368 1.00 51.55 H new ATOM 0 HD3 ARG A 9 -14.332 -2.965 -6.709 1.00 51.55 H new ATOM 0 HE ARG A 9 -15.185 -0.688 -8.073 1.00 74.32 H new ATOM 0 HH11 ARG A 9 -16.345 -3.994 -7.642 1.00 34.21 H new ATOM 0 HH12 ARG A 9 -18.046 -3.541 -7.799 1.00 34.21 H new ATOM 0 HH21 ARG A 9 -17.372 -0.112 -8.272 1.00 62.12 H new ATOM 0 HH22 ARG A 9 -18.625 -1.352 -8.154 1.00 62.12 H new ATOM 133 N GLY A 10 -8.663 -2.547 -7.008 1.00 22.13 N ATOM 134 CA GLY A 10 -7.490 -2.306 -7.828 1.00 34.11 C ATOM 135 C GLY A 10 -7.071 -0.849 -7.826 1.00 25.24 C ATOM 136 O GLY A 10 -6.450 -0.373 -8.776 1.00 11.23 O ATOM 0 H GLY A 10 -8.468 -2.928 -6.082 1.00 22.13 H new ATOM 0 HA2 GLY A 10 -6.665 -2.919 -7.465 1.00 34.11 H new ATOM 0 HA3 GLY A 10 -7.695 -2.621 -8.851 1.00 34.11 H new ATOM 140 N ALA A 11 -7.410 -0.139 -6.754 1.00 75.22 N ATOM 141 CA ALA A 11 -7.065 1.272 -6.633 1.00 3.32 C ATOM 142 C ALA A 11 -5.601 1.446 -6.242 1.00 53.25 C ATOM 143 O ALA A 11 -5.074 0.700 -5.417 1.00 21.02 O ATOM 144 CB ALA A 11 -7.970 1.951 -5.614 1.00 33.34 C ATOM 0 H ALA A 11 -7.923 -0.518 -5.958 1.00 75.22 H new ATOM 0 HA ALA A 11 -7.214 1.743 -7.605 1.00 3.32 H new ATOM 0 HB1 ALA A 11 -7.701 3.004 -5.534 1.00 33.34 H new ATOM 0 HB2 ALA A 11 -9.008 1.865 -5.935 1.00 33.34 H new ATOM 0 HB3 ALA A 11 -7.849 1.471 -4.643 1.00 33.34 H new ATOM 150 N LYS A 12 -4.948 2.437 -6.841 1.00 12.25 N ATOM 151 CA LYS A 12 -3.545 2.711 -6.557 1.00 42.12 C ATOM 152 C LYS A 12 -3.405 3.868 -5.572 1.00 0.02 C ATOM 153 O LYS A 12 -4.310 4.692 -5.435 1.00 62.24 O ATOM 154 CB LYS A 12 -2.794 3.035 -7.850 1.00 12.25 C ATOM 155 CG LYS A 12 -2.720 1.866 -8.818 1.00 71.34 C ATOM 156 CD LYS A 12 -1.284 1.555 -9.206 1.00 63.13 C ATOM 157 CE LYS A 12 -1.220 0.622 -10.406 1.00 53.53 C ATOM 158 NZ LYS A 12 -1.742 1.269 -11.641 1.00 54.44 N ATOM 0 H LYS A 12 -5.369 3.064 -7.527 1.00 12.25 H new ATOM 0 HA LYS A 12 -3.111 1.818 -6.107 1.00 42.12 H new ATOM 0 HB2 LYS A 12 -3.283 3.875 -8.344 1.00 12.25 H new ATOM 0 HB3 LYS A 12 -1.782 3.356 -7.602 1.00 12.25 H new ATOM 0 HG2 LYS A 12 -3.174 0.986 -8.363 1.00 71.34 H new ATOM 0 HG3 LYS A 12 -3.298 2.096 -9.713 1.00 71.34 H new ATOM 0 HD2 LYS A 12 -0.759 2.482 -9.436 1.00 63.13 H new ATOM 0 HD3 LYS A 12 -0.768 1.099 -8.361 1.00 63.13 H new ATOM 0 HE2 LYS A 12 -0.188 0.309 -10.568 1.00 53.53 H new ATOM 0 HE3 LYS A 12 -1.797 -0.279 -10.197 1.00 53.53 H new ATOM 0 HZ1 LYS A 12 -1.371 0.773 -12.476 1.00 54.44 H new ATOM 0 HZ2 LYS A 12 -2.781 1.223 -11.644 1.00 54.44 H new ATOM 0 HZ3 LYS A 12 -1.439 2.264 -11.666 1.00 54.44 H new ATOM 172 N CYS A 13 -2.266 3.925 -4.890 1.00 74.01 N ATOM 173 CA CYS A 13 -2.007 4.981 -3.920 1.00 72.42 C ATOM 174 C CYS A 13 -1.008 5.995 -4.472 1.00 14.13 C ATOM 175 O CYS A 13 -0.238 5.708 -5.389 1.00 53.55 O ATOM 176 CB CYS A 13 -1.476 4.385 -2.615 1.00 11.25 C ATOM 177 SG CYS A 13 -2.770 3.704 -1.529 1.00 3.04 S ATOM 0 H CYS A 13 -1.507 3.251 -4.992 1.00 74.01 H new ATOM 0 HA CYS A 13 -2.947 5.495 -3.721 1.00 72.42 H new ATOM 0 HB2 CYS A 13 -0.763 3.595 -2.852 1.00 11.25 H new ATOM 0 HB3 CYS A 13 -0.929 5.156 -2.072 1.00 11.25 H new ATOM 182 N PRO A 14 -1.020 7.208 -3.902 1.00 1.51 N ATOM 183 CA PRO A 14 -0.121 8.288 -4.319 1.00 40.22 C ATOM 184 C PRO A 14 1.330 8.014 -3.939 1.00 44.22 C ATOM 185 O PRO A 14 1.655 6.946 -3.422 1.00 63.24 O ATOM 186 CB PRO A 14 -0.653 9.506 -3.560 1.00 41.23 C ATOM 187 CG PRO A 14 -1.337 8.938 -2.364 1.00 21.44 C ATOM 188 CD PRO A 14 -1.911 7.619 -2.803 1.00 43.34 C ATOM 0 HA PRO A 14 -0.111 8.415 -5.402 1.00 40.22 H new ATOM 0 HB2 PRO A 14 0.156 10.177 -3.272 1.00 41.23 H new ATOM 0 HB3 PRO A 14 -1.344 10.084 -4.174 1.00 41.23 H new ATOM 0 HG2 PRO A 14 -0.636 8.804 -1.540 1.00 21.44 H new ATOM 0 HG3 PRO A 14 -2.122 9.606 -2.009 1.00 21.44 H new ATOM 0 HD2 PRO A 14 -1.911 6.891 -1.992 1.00 43.34 H new ATOM 0 HD3 PRO A 14 -2.943 7.722 -3.139 1.00 43.34 H new ATOM 196 N ASN A 15 2.198 8.987 -4.197 1.00 42.43 N ATOM 197 CA ASN A 15 3.615 8.851 -3.880 1.00 21.22 C ATOM 198 C ASN A 15 3.869 9.109 -2.399 1.00 43.31 C ATOM 199 O ASN A 15 2.976 9.541 -1.670 1.00 50.41 O ATOM 200 CB ASN A 15 4.443 9.820 -4.727 1.00 1.14 C ATOM 201 CG ASN A 15 4.084 9.753 -6.199 1.00 63.13 C ATOM 202 OD1 ASN A 15 4.109 8.684 -6.808 1.00 63.21 O ATOM 203 ND2 ASN A 15 3.747 10.900 -6.778 1.00 62.10 N ATOM 0 H ASN A 15 1.945 9.878 -4.625 1.00 42.43 H new ATOM 0 HA ASN A 15 3.916 7.829 -4.109 1.00 21.22 H new ATOM 0 HB2 ASN A 15 4.291 10.837 -4.365 1.00 1.14 H new ATOM 0 HB3 ASN A 15 5.502 9.593 -4.603 1.00 1.14 H new ATOM 0 HD21 ASN A 15 3.495 10.918 -7.766 1.00 62.10 H new ATOM 0 HD22 ASN A 15 3.740 11.763 -6.234 1.00 62.10 H new ATOM 210 N CYS A 16 5.094 8.841 -1.958 1.00 34.31 N ATOM 211 CA CYS A 16 5.468 9.043 -0.564 1.00 13.24 C ATOM 212 C CYS A 16 4.699 8.090 0.348 1.00 42.25 C ATOM 213 O CYS A 16 4.692 8.254 1.569 1.00 52.44 O ATOM 214 CB CYS A 16 5.202 10.491 -0.148 1.00 12.45 C ATOM 215 SG CYS A 16 6.087 11.005 1.359 1.00 53.50 S ATOM 0 H CYS A 16 5.845 8.483 -2.548 1.00 34.31 H new ATOM 0 HA CYS A 16 6.533 8.834 -0.464 1.00 13.24 H new ATOM 0 HB2 CYS A 16 5.487 11.151 -0.967 1.00 12.45 H new ATOM 0 HB3 CYS A 16 4.131 10.622 0.010 1.00 12.45 H new ATOM 220 N LEU A 17 4.054 7.097 -0.252 1.00 60.41 N ATOM 221 CA LEU A 17 3.282 6.117 0.506 1.00 41.14 C ATOM 222 C LEU A 17 3.599 4.699 0.044 1.00 31.25 C ATOM 223 O LEU A 17 4.103 4.492 -1.061 1.00 24.12 O ATOM 224 CB LEU A 17 1.785 6.392 0.355 1.00 0.34 C ATOM 225 CG LEU A 17 0.881 5.797 1.435 1.00 14.13 C ATOM 226 CD1 LEU A 17 1.086 6.516 2.759 1.00 41.14 C ATOM 227 CD2 LEU A 17 -0.577 5.865 1.008 1.00 52.05 C ATOM 0 H LEU A 17 4.049 6.948 -1.261 1.00 60.41 H new ATOM 0 HA LEU A 17 3.558 6.207 1.557 1.00 41.14 H new ATOM 0 HB2 LEU A 17 1.634 7.471 0.337 1.00 0.34 H new ATOM 0 HB3 LEU A 17 1.461 6.009 -0.613 1.00 0.34 H new ATOM 0 HG LEU A 17 1.150 4.749 1.569 1.00 14.13 H new ATOM 0 HD11 LEU A 17 0.434 6.079 3.515 1.00 41.14 H new ATOM 0 HD12 LEU A 17 2.125 6.413 3.072 1.00 41.14 H new ATOM 0 HD13 LEU A 17 0.846 7.573 2.640 1.00 41.14 H new ATOM 0 HD21 LEU A 17 -1.205 5.437 1.789 1.00 52.05 H new ATOM 0 HD22 LEU A 17 -0.860 6.905 0.844 1.00 52.05 H new ATOM 0 HD23 LEU A 17 -0.712 5.302 0.084 1.00 52.05 H new ATOM 239 N CYS A 18 3.300 3.724 0.896 1.00 20.22 N ATOM 240 CA CYS A 18 3.552 2.325 0.576 1.00 0.03 C ATOM 241 C CYS A 18 2.259 1.515 0.622 1.00 44.41 C ATOM 242 O CYS A 18 1.455 1.662 1.544 1.00 14.21 O ATOM 243 CB CYS A 18 4.573 1.733 1.550 1.00 11.34 C ATOM 244 SG CYS A 18 6.164 2.620 1.590 1.00 14.33 S ATOM 0 H CYS A 18 2.883 3.878 1.814 1.00 20.22 H new ATOM 0 HA CYS A 18 3.955 2.276 -0.436 1.00 0.03 H new ATOM 0 HB2 CYS A 18 4.145 1.732 2.552 1.00 11.34 H new ATOM 0 HB3 CYS A 18 4.756 0.693 1.280 1.00 11.34 H new ATOM 249 N CYS A 19 2.066 0.660 -0.376 1.00 63.11 N ATOM 250 CA CYS A 19 0.871 -0.172 -0.450 1.00 20.44 C ATOM 251 C CYS A 19 1.175 -1.600 -0.002 1.00 61.34 C ATOM 252 O CYS A 19 1.872 -2.343 -0.692 1.00 55.33 O ATOM 253 CB CYS A 19 0.319 -0.181 -1.876 1.00 75.40 C ATOM 254 SG CYS A 19 -1.271 -1.053 -2.053 1.00 1.14 S ATOM 0 H CYS A 19 2.722 0.525 -1.145 1.00 63.11 H new ATOM 0 HA CYS A 19 0.122 0.250 0.220 1.00 20.44 H new ATOM 0 HB2 CYS A 19 0.196 0.848 -2.213 1.00 75.40 H new ATOM 0 HB3 CYS A 19 1.052 -0.647 -2.535 1.00 75.40 H new ATOM 259 N GLY A 20 0.647 -1.974 1.159 1.00 1.34 N ATOM 260 CA GLY A 20 0.872 -3.310 1.680 1.00 72.52 C ATOM 261 C GLY A 20 0.213 -4.381 0.833 1.00 24.11 C ATOM 262 O GLY A 20 -0.921 -4.216 0.381 1.00 5.35 O ATOM 0 H GLY A 20 0.068 -1.376 1.748 1.00 1.34 H new ATOM 0 HA2 GLY A 20 1.944 -3.501 1.732 1.00 72.52 H new ATOM 0 HA3 GLY A 20 0.488 -3.369 2.698 1.00 72.52 H new ATOM 266 N LYS A 21 0.924 -5.482 0.616 1.00 54.02 N ATOM 267 CA LYS A 21 0.403 -6.584 -0.182 1.00 35.13 C ATOM 268 C LYS A 21 -1.036 -6.907 0.209 1.00 73.30 C ATOM 269 O LYS A 21 -1.831 -7.348 -0.622 1.00 51.31 O ATOM 270 CB LYS A 21 1.280 -7.827 -0.009 1.00 51.01 C ATOM 271 CG LYS A 21 0.958 -8.941 -0.989 1.00 70.32 C ATOM 272 CD LYS A 21 0.496 -10.198 -0.274 1.00 4.53 C ATOM 273 CE LYS A 21 0.369 -11.372 -1.233 1.00 44.54 C ATOM 274 NZ LYS A 21 0.324 -12.675 -0.513 1.00 61.21 N ATOM 0 H LYS A 21 1.864 -5.634 0.982 1.00 54.02 H new ATOM 0 HA LYS A 21 0.418 -6.279 -1.228 1.00 35.13 H new ATOM 0 HB2 LYS A 21 2.326 -7.543 -0.126 1.00 51.01 H new ATOM 0 HB3 LYS A 21 1.164 -8.204 1.007 1.00 51.01 H new ATOM 0 HG2 LYS A 21 0.182 -8.607 -1.678 1.00 70.32 H new ATOM 0 HG3 LYS A 21 1.840 -9.166 -1.588 1.00 70.32 H new ATOM 0 HD2 LYS A 21 1.203 -10.448 0.517 1.00 4.53 H new ATOM 0 HD3 LYS A 21 -0.466 -10.013 0.205 1.00 4.53 H new ATOM 0 HE2 LYS A 21 -0.535 -11.256 -1.831 1.00 44.54 H new ATOM 0 HE3 LYS A 21 1.211 -11.368 -1.925 1.00 44.54 H new ATOM 0 HZ1 LYS A 21 0.237 -13.449 -1.202 1.00 61.21 H new ATOM 0 HZ2 LYS A 21 1.198 -12.798 0.038 1.00 61.21 H new ATOM 0 HZ3 LYS A 21 -0.494 -12.689 0.129 1.00 61.21 H new ATOM 288 N TYR A 22 -1.364 -6.683 1.477 1.00 35.43 N ATOM 289 CA TYR A 22 -2.707 -6.951 1.977 1.00 41.51 C ATOM 290 C TYR A 22 -3.643 -5.784 1.675 1.00 3.24 C ATOM 291 O TYR A 22 -4.499 -5.434 2.487 1.00 12.43 O ATOM 292 CB TYR A 22 -2.669 -7.213 3.483 1.00 30.23 C ATOM 293 CG TYR A 22 -1.806 -8.392 3.871 1.00 64.42 C ATOM 294 CD1 TYR A 22 -1.895 -9.598 3.187 1.00 21.24 C ATOM 295 CD2 TYR A 22 -0.901 -8.300 4.922 1.00 72.52 C ATOM 296 CE1 TYR A 22 -1.108 -10.678 3.539 1.00 33.43 C ATOM 297 CE2 TYR A 22 -0.109 -9.374 5.279 1.00 32.23 C ATOM 298 CZ TYR A 22 -0.217 -10.561 4.584 1.00 4.12 C ATOM 299 OH TYR A 22 0.570 -11.634 4.938 1.00 51.11 O ATOM 0 H TYR A 22 -0.718 -6.317 2.177 1.00 35.43 H new ATOM 0 HA TYR A 22 -3.087 -7.838 1.470 1.00 41.51 H new ATOM 0 HB2 TYR A 22 -2.300 -6.321 3.989 1.00 30.23 H new ATOM 0 HB3 TYR A 22 -3.685 -7.384 3.839 1.00 30.23 H new ATOM 0 HD1 TYR A 22 -2.591 -9.693 2.367 1.00 21.24 H new ATOM 0 HD2 TYR A 22 -0.816 -7.373 5.469 1.00 72.52 H new ATOM 0 HE1 TYR A 22 -1.191 -11.609 2.998 1.00 33.43 H new ATOM 0 HE2 TYR A 22 0.590 -9.285 6.097 1.00 32.23 H new ATOM 0 HH TYR A 22 1.143 -11.384 5.693 1.00 51.11 H new ATOM 309 N GLY A 23 -3.473 -5.185 0.501 1.00 65.10 N ATOM 310 CA GLY A 23 -4.309 -4.065 0.112 1.00 64.32 C ATOM 311 C GLY A 23 -4.446 -3.032 1.214 1.00 33.24 C ATOM 312 O GLY A 23 -5.540 -2.531 1.472 1.00 31.25 O ATOM 0 H GLY A 23 -2.771 -5.455 -0.188 1.00 65.10 H new ATOM 0 HA2 GLY A 23 -3.887 -3.592 -0.775 1.00 64.32 H new ATOM 0 HA3 GLY A 23 -5.298 -4.432 -0.162 1.00 64.32 H new ATOM 316 N PHE A 24 -3.333 -2.716 1.867 1.00 2.41 N ATOM 317 CA PHE A 24 -3.334 -1.739 2.950 1.00 31.12 C ATOM 318 C PHE A 24 -2.229 -0.706 2.751 1.00 3.44 C ATOM 319 O PHE A 24 -1.050 -0.992 2.963 1.00 10.34 O ATOM 320 CB PHE A 24 -3.156 -2.440 4.298 1.00 31.41 C ATOM 321 CG PHE A 24 -3.548 -1.590 5.473 1.00 34.20 C ATOM 322 CD1 PHE A 24 -4.882 -1.317 5.731 1.00 50.25 C ATOM 323 CD2 PHE A 24 -2.584 -1.066 6.318 1.00 40.33 C ATOM 324 CE1 PHE A 24 -5.245 -0.534 6.811 1.00 55.54 C ATOM 325 CE2 PHE A 24 -2.943 -0.283 7.400 1.00 72.34 C ATOM 326 CZ PHE A 24 -4.275 -0.017 7.647 1.00 34.33 C ATOM 0 H PHE A 24 -2.419 -3.122 1.666 1.00 2.41 H new ATOM 0 HA PHE A 24 -4.295 -1.224 2.941 1.00 31.12 H new ATOM 0 HB2 PHE A 24 -3.752 -3.353 4.305 1.00 31.41 H new ATOM 0 HB3 PHE A 24 -2.114 -2.739 4.408 1.00 31.41 H new ATOM 0 HD1 PHE A 24 -5.645 -1.720 5.082 1.00 50.25 H new ATOM 0 HD2 PHE A 24 -1.540 -1.271 6.130 1.00 40.33 H new ATOM 0 HE1 PHE A 24 -6.288 -0.327 7.001 1.00 55.54 H new ATOM 0 HE2 PHE A 24 -2.182 0.120 8.051 1.00 72.34 H new ATOM 0 HZ PHE A 24 -4.558 0.594 8.492 1.00 34.33 H new ATOM 336 N CYS A 25 -2.618 0.496 2.342 1.00 53.04 N ATOM 337 CA CYS A 25 -1.662 1.573 2.112 1.00 4.41 C ATOM 338 C CYS A 25 -1.405 2.355 3.397 1.00 21.01 C ATOM 339 O CYS A 25 -2.332 2.875 4.016 1.00 45.31 O ATOM 340 CB CYS A 25 -2.177 2.517 1.023 1.00 4.25 C ATOM 341 SG CYS A 25 -1.898 1.916 -0.673 1.00 35.14 S ATOM 0 H CYS A 25 -3.590 0.750 2.163 1.00 53.04 H new ATOM 0 HA CYS A 25 -0.723 1.128 1.783 1.00 4.41 H new ATOM 0 HB2 CYS A 25 -3.245 2.676 1.170 1.00 4.25 H new ATOM 0 HB3 CYS A 25 -1.692 3.486 1.138 1.00 4.25 H new ATOM 346 N GLY A 26 -0.138 2.433 3.793 1.00 0.44 N ATOM 347 CA GLY A 26 0.219 3.152 5.002 1.00 60.24 C ATOM 348 C GLY A 26 1.592 3.789 4.914 1.00 14.00 C ATOM 349 O GLY A 26 2.107 4.021 3.820 1.00 11.11 O ATOM 0 H GLY A 26 0.648 2.011 3.298 1.00 0.44 H new ATOM 0 HA2 GLY A 26 -0.525 3.925 5.194 1.00 60.24 H new ATOM 0 HA3 GLY A 26 0.193 2.467 5.849 1.00 60.24 H new ATOM 353 N SER A 27 2.186 4.072 6.068 1.00 62.21 N ATOM 354 CA SER A 27 3.506 4.692 6.117 1.00 11.15 C ATOM 355 C SER A 27 4.402 3.980 7.126 1.00 62.01 C ATOM 356 O SER A 27 4.022 2.961 7.701 1.00 71.53 O ATOM 357 CB SER A 27 3.385 6.173 6.480 1.00 35.24 C ATOM 358 OG SER A 27 4.598 6.860 6.228 1.00 32.41 O ATOM 0 H SER A 27 1.775 3.882 6.982 1.00 62.21 H new ATOM 0 HA SER A 27 3.959 4.604 5.129 1.00 11.15 H new ATOM 0 HB2 SER A 27 2.579 6.627 5.903 1.00 35.24 H new ATOM 0 HB3 SER A 27 3.119 6.272 7.532 1.00 35.24 H new ATOM 0 HG SER A 27 4.494 7.805 6.466 1.00 32.41 H new ATOM 364 N GLY A 28 5.595 4.528 7.337 1.00 22.22 N ATOM 365 CA GLY A 28 6.528 3.934 8.277 1.00 34.52 C ATOM 366 C GLY A 28 7.153 2.659 7.746 1.00 20.14 C ATOM 367 O GLY A 28 6.608 2.022 6.844 1.00 24.44 O ATOM 0 H GLY A 28 5.932 5.372 6.874 1.00 22.22 H new ATOM 0 HA2 GLY A 28 7.315 4.653 8.506 1.00 34.52 H new ATOM 0 HA3 GLY A 28 6.010 3.719 9.212 1.00 34.52 H new ATOM 371 N ASP A 29 8.299 2.286 8.305 1.00 2.23 N ATOM 372 CA ASP A 29 8.999 1.079 7.882 1.00 12.51 C ATOM 373 C ASP A 29 8.158 -0.163 8.164 1.00 21.04 C ATOM 374 O ASP A 29 8.410 -1.233 7.611 1.00 33.54 O ATOM 375 CB ASP A 29 10.347 0.969 8.596 1.00 32.52 C ATOM 376 CG ASP A 29 11.516 1.247 7.670 1.00 4.33 C ATOM 377 OD1 ASP A 29 12.202 0.281 7.274 1.00 50.51 O ATOM 378 OD2 ASP A 29 11.743 2.429 7.341 1.00 61.25 O ATOM 0 H ASP A 29 8.763 2.802 9.052 1.00 2.23 H new ATOM 0 HA ASP A 29 9.170 1.145 6.807 1.00 12.51 H new ATOM 0 HB2 ASP A 29 10.372 1.671 9.429 1.00 32.52 H new ATOM 0 HB3 ASP A 29 10.451 -0.031 9.018 1.00 32.52 H new ATOM 384 N ALA A 30 7.159 -0.012 9.028 1.00 33.44 N ATOM 385 CA ALA A 30 6.282 -1.122 9.381 1.00 70.24 C ATOM 386 C ALA A 30 5.549 -1.654 8.155 1.00 73.10 C ATOM 387 O ALA A 30 5.254 -2.845 8.065 1.00 14.44 O ATOM 388 CB ALA A 30 5.287 -0.687 10.446 1.00 15.54 C ATOM 0 H ALA A 30 6.937 0.867 9.496 1.00 33.44 H new ATOM 0 HA ALA A 30 6.898 -1.928 9.781 1.00 70.24 H new ATOM 0 HB1 ALA A 30 4.638 -1.525 10.701 1.00 15.54 H new ATOM 0 HB2 ALA A 30 5.826 -0.361 11.336 1.00 15.54 H new ATOM 0 HB3 ALA A 30 4.684 0.137 10.065 1.00 15.54 H new ATOM 394 N TYR A 31 5.256 -0.764 7.213 1.00 64.44 N ATOM 395 CA TYR A 31 4.555 -1.144 5.993 1.00 55.40 C ATOM 396 C TYR A 31 5.411 -0.865 4.762 1.00 12.11 C ATOM 397 O TYR A 31 5.157 -1.396 3.681 1.00 33.13 O ATOM 398 CB TYR A 31 3.228 -0.390 5.886 1.00 45.41 C ATOM 399 CG TYR A 31 2.262 -0.704 7.007 1.00 73.13 C ATOM 400 CD1 TYR A 31 1.746 -1.984 7.168 1.00 32.42 C ATOM 401 CD2 TYR A 31 1.863 0.280 7.903 1.00 33.11 C ATOM 402 CE1 TYR A 31 0.862 -2.275 8.189 1.00 30.55 C ATOM 403 CE2 TYR A 31 0.981 -0.002 8.928 1.00 72.02 C ATOM 404 CZ TYR A 31 0.484 -1.281 9.066 1.00 12.53 C ATOM 405 OH TYR A 31 -0.397 -1.566 10.085 1.00 21.14 O ATOM 0 H TYR A 31 5.494 0.226 7.271 1.00 64.44 H new ATOM 0 HA TYR A 31 4.355 -2.215 6.039 1.00 55.40 H new ATOM 0 HB2 TYR A 31 3.428 0.681 5.879 1.00 45.41 H new ATOM 0 HB3 TYR A 31 2.757 -0.633 4.933 1.00 45.41 H new ATOM 0 HD1 TYR A 31 2.041 -2.765 6.483 1.00 32.42 H new ATOM 0 HD2 TYR A 31 2.249 1.283 7.796 1.00 33.11 H new ATOM 0 HE1 TYR A 31 0.470 -3.275 8.299 1.00 30.55 H new ATOM 0 HE2 TYR A 31 0.682 0.774 9.617 1.00 72.02 H new ATOM 0 HH TYR A 31 -0.559 -0.757 10.613 1.00 21.14 H new ATOM 415 N CYS A 32 6.428 -0.027 4.935 1.00 25.35 N ATOM 416 CA CYS A 32 7.325 0.324 3.840 1.00 30.11 C ATOM 417 C CYS A 32 8.502 -0.645 3.768 1.00 42.32 C ATOM 418 O CYS A 32 9.105 -0.827 2.712 1.00 5.20 O ATOM 419 CB CYS A 32 7.838 1.755 4.013 1.00 75.55 C ATOM 420 SG CYS A 32 6.665 3.037 3.465 1.00 54.03 S ATOM 0 H CYS A 32 6.652 0.422 5.823 1.00 25.35 H new ATOM 0 HA CYS A 32 6.764 0.256 2.908 1.00 30.11 H new ATOM 0 HB2 CYS A 32 8.075 1.920 5.064 1.00 75.55 H new ATOM 0 HB3 CYS A 32 8.768 1.866 3.455 1.00 75.55 H new ATOM 425 N GLY A 33 8.821 -1.264 4.901 1.00 33.10 N ATOM 426 CA GLY A 33 9.924 -2.206 4.945 1.00 32.41 C ATOM 427 C GLY A 33 9.738 -3.363 3.982 1.00 1.40 C ATOM 428 O GLY A 33 8.633 -3.602 3.496 1.00 35.01 O ATOM 0 H GLY A 33 8.336 -1.130 5.788 1.00 33.10 H new ATOM 0 HA2 GLY A 33 10.852 -1.686 4.708 1.00 32.41 H new ATOM 0 HA3 GLY A 33 10.026 -2.594 5.959 1.00 32.41 H new ATOM 432 N ALA A 34 10.821 -4.081 3.705 1.00 65.14 N ATOM 433 CA ALA A 34 10.772 -5.218 2.795 1.00 70.24 C ATOM 434 C ALA A 34 10.215 -6.455 3.491 1.00 74.12 C ATOM 435 O ALA A 34 10.857 -7.026 4.371 1.00 62.13 O ATOM 436 CB ALA A 34 12.157 -5.504 2.233 1.00 53.21 C ATOM 0 H ALA A 34 11.744 -3.895 4.098 1.00 65.14 H new ATOM 0 HA ALA A 34 10.103 -4.965 1.972 1.00 70.24 H new ATOM 0 HB1 ALA A 34 12.106 -6.356 1.555 1.00 53.21 H new ATOM 0 HB2 ALA A 34 12.517 -4.630 1.691 1.00 53.21 H new ATOM 0 HB3 ALA A 34 12.841 -5.732 3.050 1.00 53.21 H new ATOM 442 N GLY A 35 9.014 -6.863 3.091 1.00 44.02 N ATOM 443 CA GLY A 35 8.390 -8.030 3.688 1.00 63.25 C ATOM 444 C GLY A 35 6.883 -8.023 3.536 1.00 34.10 C ATOM 445 O GLY A 35 6.243 -9.073 3.580 1.00 55.30 O ATOM 0 H GLY A 35 8.462 -6.406 2.365 1.00 44.02 H new ATOM 0 HA2 GLY A 35 8.794 -8.931 3.226 1.00 63.25 H new ATOM 0 HA3 GLY A 35 8.645 -8.073 4.747 1.00 63.25 H new ATOM 449 N SER A 36 6.312 -6.835 3.358 1.00 34.51 N ATOM 450 CA SER A 36 4.869 -6.696 3.203 1.00 41.51 C ATOM 451 C SER A 36 4.534 -5.655 2.139 1.00 33.33 C ATOM 452 O SER A 36 3.385 -5.231 2.007 1.00 24.24 O ATOM 453 CB SER A 36 4.229 -6.302 4.536 1.00 14.35 C ATOM 454 OG SER A 36 2.817 -6.409 4.474 1.00 32.43 O ATOM 0 H SER A 36 6.827 -5.956 3.318 1.00 34.51 H new ATOM 0 HA SER A 36 4.468 -7.658 2.884 1.00 41.51 H new ATOM 0 HB2 SER A 36 4.611 -6.943 5.330 1.00 14.35 H new ATOM 0 HB3 SER A 36 4.509 -5.279 4.789 1.00 14.35 H new ATOM 0 HG SER A 36 2.496 -6.020 3.634 1.00 32.43 H new ATOM 460 N CYS A 37 5.547 -5.248 1.380 1.00 53.13 N ATOM 461 CA CYS A 37 5.363 -4.257 0.326 1.00 54.33 C ATOM 462 C CYS A 37 5.013 -4.930 -0.998 1.00 43.44 C ATOM 463 O CYS A 37 5.622 -5.930 -1.377 1.00 64.33 O ATOM 464 CB CYS A 37 6.629 -3.415 0.163 1.00 45.33 C ATOM 465 SG CYS A 37 6.379 -1.869 -0.767 1.00 74.31 S ATOM 0 H CYS A 37 6.503 -5.589 1.475 1.00 53.13 H new ATOM 0 HA CYS A 37 4.536 -3.607 0.613 1.00 54.33 H new ATOM 0 HB2 CYS A 37 7.021 -3.173 1.151 1.00 45.33 H new ATOM 0 HB3 CYS A 37 7.387 -4.012 -0.343 1.00 45.33 H new ATOM 470 N GLN A 38 4.027 -4.374 -1.695 1.00 55.00 N ATOM 471 CA GLN A 38 3.595 -4.920 -2.976 1.00 31.32 C ATOM 472 C GLN A 38 3.522 -3.827 -4.037 1.00 53.40 C ATOM 473 O GLN A 38 4.053 -3.979 -5.137 1.00 64.52 O ATOM 474 CB GLN A 38 2.233 -5.601 -2.832 1.00 0.30 C ATOM 475 CG GLN A 38 1.643 -6.068 -4.153 1.00 64.11 C ATOM 476 CD GLN A 38 0.290 -5.448 -4.439 1.00 33.13 C ATOM 477 OE1 GLN A 38 0.142 -4.655 -5.369 1.00 14.23 O ATOM 478 NE2 GLN A 38 -0.707 -5.809 -3.639 1.00 52.12 N ATOM 0 H GLN A 38 3.513 -3.546 -1.394 1.00 55.00 H new ATOM 0 HA GLN A 38 4.330 -5.660 -3.293 1.00 31.32 H new ATOM 0 HB2 GLN A 38 2.333 -6.458 -2.165 1.00 0.30 H new ATOM 0 HB3 GLN A 38 1.538 -4.908 -2.358 1.00 0.30 H new ATOM 0 HG2 GLN A 38 2.330 -5.820 -4.962 1.00 64.11 H new ATOM 0 HG3 GLN A 38 1.545 -7.154 -4.140 1.00 64.11 H new ATOM 0 HE21 GLN A 38 -0.538 -6.470 -2.880 1.00 52.12 H new ATOM 0 HE22 GLN A 38 -1.641 -5.426 -3.783 1.00 52.12 H new ATOM 487 N SER A 39 2.857 -2.726 -3.699 1.00 75.13 N ATOM 488 CA SER A 39 2.709 -1.609 -4.625 1.00 31.21 C ATOM 489 C SER A 39 3.201 -0.311 -3.992 1.00 31.54 C ATOM 490 O SER A 39 3.264 -0.190 -2.769 1.00 74.10 O ATOM 491 CB SER A 39 1.247 -1.461 -5.050 1.00 42.11 C ATOM 492 OG SER A 39 0.990 -0.160 -5.549 1.00 3.10 O ATOM 0 H SER A 39 2.413 -2.584 -2.792 1.00 75.13 H new ATOM 0 HA SER A 39 3.316 -1.816 -5.506 1.00 31.21 H new ATOM 0 HB2 SER A 39 1.011 -2.201 -5.815 1.00 42.11 H new ATOM 0 HB3 SER A 39 0.596 -1.663 -4.200 1.00 42.11 H new ATOM 0 HG SER A 39 0.417 0.325 -4.919 1.00 3.10 H new ATOM 498 N GLN A 40 3.549 0.656 -4.834 1.00 73.32 N ATOM 499 CA GLN A 40 4.036 1.945 -4.359 1.00 43.31 C ATOM 500 C GLN A 40 5.185 1.762 -3.373 1.00 45.51 C ATOM 501 O GLN A 40 5.206 2.378 -2.306 1.00 72.24 O ATOM 502 CB GLN A 40 2.902 2.731 -3.698 1.00 14.22 C ATOM 503 CG GLN A 40 1.986 3.428 -4.691 1.00 42.34 C ATOM 504 CD GLN A 40 0.779 2.588 -5.062 1.00 62.21 C ATOM 505 OE1 GLN A 40 0.146 1.975 -4.202 1.00 43.01 O ATOM 506 NE2 GLN A 40 0.455 2.555 -6.350 1.00 11.13 N ATOM 0 H GLN A 40 3.503 0.571 -5.849 1.00 73.32 H new ATOM 0 HA GLN A 40 4.404 2.505 -5.219 1.00 43.31 H new ATOM 0 HB2 GLN A 40 2.310 2.052 -3.085 1.00 14.22 H new ATOM 0 HB3 GLN A 40 3.330 3.475 -3.027 1.00 14.22 H new ATOM 0 HG2 GLN A 40 1.649 4.374 -4.266 1.00 42.34 H new ATOM 0 HG3 GLN A 40 2.549 3.666 -5.593 1.00 42.34 H new ATOM 0 HE21 GLN A 40 1.008 3.079 -7.029 1.00 11.13 H new ATOM 0 HE22 GLN A 40 -0.347 2.006 -6.660 1.00 11.13 H new ATOM 515 N CYS A 41 6.139 0.912 -3.735 1.00 72.31 N ATOM 516 CA CYS A 41 7.292 0.647 -2.883 1.00 70.42 C ATOM 517 C CYS A 41 8.343 1.743 -3.032 1.00 61.33 C ATOM 518 O CYS A 41 9.448 1.497 -3.516 1.00 10.03 O ATOM 519 CB CYS A 41 7.905 -0.712 -3.227 1.00 21.31 C ATOM 520 SG CYS A 41 6.919 -2.136 -2.663 1.00 61.20 S ATOM 0 H CYS A 41 6.137 0.394 -4.614 1.00 72.31 H new ATOM 0 HA CYS A 41 6.951 0.633 -1.848 1.00 70.42 H new ATOM 0 HB2 CYS A 41 8.034 -0.778 -4.307 1.00 21.31 H new ATOM 0 HB3 CYS A 41 8.899 -0.773 -2.783 1.00 21.31 H new ATOM 525 N ARG A 42 7.991 2.954 -2.614 1.00 53.43 N ATOM 526 CA ARG A 42 8.902 4.088 -2.702 1.00 42.24 C ATOM 527 C ARG A 42 8.407 5.251 -1.846 1.00 74.13 C ATOM 528 O ARG A 42 8.718 6.410 -2.116 1.00 44.12 O ATOM 529 CB ARG A 42 9.052 4.539 -4.156 1.00 52.52 C ATOM 530 CG ARG A 42 10.266 5.418 -4.399 1.00 22.42 C ATOM 531 CD ARG A 42 11.032 4.979 -5.638 1.00 62.24 C ATOM 532 NE ARG A 42 11.378 6.111 -6.496 1.00 34.24 N ATOM 533 CZ ARG A 42 12.090 5.995 -7.611 1.00 33.11 C ATOM 534 NH1 ARG A 42 12.529 4.807 -8.002 1.00 21.43 N ATOM 535 NH2 ARG A 42 12.364 7.071 -8.339 1.00 33.25 N ATOM 0 H ARG A 42 7.081 3.175 -2.211 1.00 53.43 H new ATOM 0 HA ARG A 42 9.874 3.770 -2.326 1.00 42.24 H new ATOM 0 HB2 ARG A 42 9.118 3.659 -4.795 1.00 52.52 H new ATOM 0 HB3 ARG A 42 8.155 5.083 -4.453 1.00 52.52 H new ATOM 0 HG2 ARG A 42 9.949 6.455 -4.514 1.00 22.42 H new ATOM 0 HG3 ARG A 42 10.924 5.380 -3.531 1.00 22.42 H new ATOM 0 HD2 ARG A 42 11.942 4.460 -5.337 1.00 62.24 H new ATOM 0 HD3 ARG A 42 10.431 4.266 -6.203 1.00 62.24 H new ATOM 0 HE ARG A 42 11.055 7.039 -6.224 1.00 34.24 H new ATOM 0 HH11 ARG A 42 12.320 3.978 -7.446 1.00 21.43 H new ATOM 0 HH12 ARG A 42 13.076 4.722 -8.859 1.00 21.43 H new ATOM 0 HH21 ARG A 42 12.028 7.987 -8.042 1.00 33.25 H new ATOM 0 HH22 ARG A 42 12.911 6.982 -9.195 1.00 33.25 H new ATOM 549 N GLY A 43 7.633 4.932 -0.813 1.00 14.11 N ATOM 550 CA GLY A 43 7.106 5.961 0.065 1.00 2.01 C ATOM 551 C GLY A 43 8.177 6.576 0.944 1.00 35.23 C ATOM 552 O GLY A 43 9.349 6.210 0.856 1.00 51.01 O ATOM 0 H GLY A 43 7.362 3.980 -0.568 1.00 14.11 H new ATOM 0 HA2 GLY A 43 6.639 6.742 -0.535 1.00 2.01 H new ATOM 0 HA3 GLY A 43 6.325 5.533 0.694 1.00 2.01 H new ATOM 556 N CYS A 44 7.775 7.515 1.794 1.00 11.53 N ATOM 557 CA CYS A 44 8.708 8.184 2.692 1.00 42.43 C ATOM 558 C CYS A 44 8.710 7.522 4.067 1.00 25.31 C ATOM 559 O CYS A 44 9.120 6.370 4.211 1.00 51.23 O ATOM 560 CB CYS A 44 8.344 9.665 2.827 1.00 20.32 C ATOM 561 SG CYS A 44 7.997 10.493 1.242 1.00 4.01 S ATOM 0 H CYS A 44 6.809 7.830 1.880 1.00 11.53 H new ATOM 0 HA CYS A 44 9.708 8.099 2.266 1.00 42.43 H new ATOM 0 HB2 CYS A 44 7.469 9.756 3.471 1.00 20.32 H new ATOM 0 HB3 CYS A 44 9.162 10.185 3.325 1.00 20.32 H new